H. Schaefer

发表

Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)

G. Scuseria, H. Schaefer, 1989 .

Encyclopedia of computational chemistry

P. Kollman, H. Schaefer, J. Gasteiger, 1998 .

Toward the laboratory identification of cyclopropenylidene

H. Schaefer, Timothy J. Lee, A. Bunge, 1985 .

Exploring the intermediates of photochemical CO2 reduction: reaction of Re(dmb)(CO)3 COOH with CO2.

H. Schaefer, Jay Agarwal, Brian C. Sanders, 2012, Chemical communications.

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

Julia E. Rice, Henry F. Schaefer, Gustavo E. Scuseria, 1987 .

New variations in two-electron integral evaluation in the context of direct SCF procedures

Henry F. Schaefer, H. Schaefer, T. Hamilton, 1991 .

The inherent competition between addition and substitution reactions of Br2 with benzene and arenes.

H. Schaefer, P. Schleyer, Jijun Zou, 2011, Angewandte Chemie.

Methods of Electronic Structure Theory

H. Schaefer, 1977 .

The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications

B. Brooks, H. Schaefer, 1979 .

Abinitio SCF and CI studies of three states of NH2

H. Schaefer, S. Bell, 1977 .

Covalent hypercoordination: can carbon bind five methyl ligands?

H. Schaefer, P. Schleyer, Jay Agarwal, 2014, Angewandte Chemie.

A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules

Henry F. Schaefer, Wesley D. Allen, Attila G. Császár, 1990 .

Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)

Shawn T. Brown, Henry F. Schaefer, Wesley D. Allen, 2001 .

THE CHEMICAL VAPOR DEPOSITION OF ALUMINUM NITRIDE : UNUSUAL CLUSTER FORMATION IN THE GAS PHASE

H. Schaefer, H. Bettinger, A. Timoshkin, 1997 .

Self-consistent-field wave functions, energies, multipole moments, diamagnetic susceptibility and shielding tensors, and electric field gradient tensors for nitrogen dioxide and ozone

H. Schaefer, S. Rothenberg, 1971 .

The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH

H. Schaefer, N. Handy, Timothy J. Lee, 1986 .

Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners.

H. Schaefer, F. Weinhold, Ming Lei, 2018, Inorganic chemistry.

Cyclic D6h hexaazabenzene - a relative minimum on the hexaazabenzene potential energy hypersurface?

H. Schaefer, Paul Saxe, 1983 .

Prototypical Transition-Metal Carbenes, (CO)5Cr═CH2, (CO)4Fe═CH2, (CO)3Ni═CH2, (CO)5Mo═CH2, (CO)4Ru═CH2, (CO)3Pd═CH2, (CO)5W═CH2, (CO)4Os═CH2, and (CO)3Pt═CH2: Challenge to Experiment.

H. Schaefer, Jared D Weidman, Marissa L Estep, 2018, The journal of physical chemistry. A.

Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag(n) (n < or = 4).

H. Schaefer, Wenning Wang, Kangnian Fan, 2006, The Journal of chemical physics.

Use of canonical orbital energy derivatives for closed‐shell self‐consistent‐field wave functions

H. Schaefer, Y. Yamaguchi, G. Frenking, 1993 .

Analytic energy third derivatives for paired‐excited multiconfiguration self‐consistent‐field wave functions

H. Schaefer, Y. Yamaguchi, M. Duran, 1989 .

Analytical energy third derivatives for two-configuration self-consistent-field wavefunctions

H. Schaefer, Y. Yamaguchi, M. Duran, 1988 .

Analytic energy second derivatives for paired-excited multi-configuration self-consistent-field wavefunctions. Application of the PE MCSCF model to H2O, CH2, HCN, HCCH, H2CO, NH3, CH4, and C2H4

H. Schaefer, Y. Yamaguchi, M. Duran, 1988 .

Correspondence between higher order energy derivative formalisms for restricted Hartree-Fock and correlated wavefunctions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1987 .

Generalization of analytic energy derivatives for configuration interaction wave functions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1987 .

Erratum: Analytic evaluation and basis set dependence of intensities of infrared spectra [J. Chem. Phys. 84, 2262 (1986)]

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

Second-order coupled perturbed hartree—fock equations for closed-shell and open-shell self-consistent-field wavefunctions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1986 .

The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

H. Schaefer, N. Handy, Timothy J. Lee, 1986 .

MCSCF Energy Derivatives Using Fock Operator Methods

H. Schaefer, M. Hoffmann, 1986 .

Analytic energy second derivatives for general MCSCF wave functions

H. Schaefer, M. Hoffmann, Y. Yamaguchi, 1984 .

Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1982 .

Analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces. A method for open-shell molecular wave functions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1981 .

The BERKELEY system. III. General configuration‐interaction methods for open‐shell molecular electronic states

B. Brooks, H. Schaefer, 1978 .

Formulation of the direct configuration interaction method for triplet spin states. Applications to glyoxal

H. Schaefer, R. Lucchese, 1978 .

Geometrical structure and energetics of Closs's diradical: 1,3-cyclopentadiyl

H. Schaefer, M. Conrad, R. Pitzer, 1979 .

Closs's diradical: some surprises on the potential energy hypersurface

H. Schaefer, C. Sherrill, E. Seidl, 1992 .

High-level theoretical characterization of the vinoxy radical (•CH2CHO) + O2 reaction.

Kevin B. Moore, H. Schaefer, Jared D Weidman, 2018, The Journal of chemical physics.

Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies

H. Schaefer, Ce Song, Cuihong Wang, 2020, Journal of Molecular Modeling.

COMPUTATIONAL ANALYSES OF PROTOTYPE CARBENE STRUCTURES AND REACTIONS

H. Schaefer, P. Schreiner, P. Schleyer, 1997 .

Configuration Interaction Study of the X 3Σ−, a 1Δ, and b 1Σ+ States of NH

H. Schaefer, S. V. O'neil, 1971 .

Theoretical Description of Molecular Rydberg States: B 1Σ+ and Lowest 3Σ+ States of BH

P. K. Pearson, C. Bender, H. Schaefer, 1971 .

Theoretical Potential Energy Curves for OH, HF+, HF, HF−, NeH+, and NeH

P. K. Pearson, H. Schaefer, V. Bondybey, 1972 .

X̃ 1A1, ã 3B1, Ã 1B1, and B̃ 1A1 Electronic States of

H. Schaefer, Y. Yamaguchi, and C. David Sherrill, 1997 .

The X̃ 1A1, ã 3B1 and Ã 1B1 Electronic States of the Aluminum Dihydride Anion

H. Schaefer, Y. Yamaguchi, B. C. Hoffman, 1999 .

Tuning spin-states of carbynes and silylynes: a long jump with one leg.

H. Schaefer, R. Hoffmann, Hongyan Wang, 2014, Journal of the American Chemical Society.

[5]Paracyclophane: an important example of ring strain and aromaticity in hydrocarbon compounds

W. D. Allen, H. Schaefer, Timothy J. Lee, 1987 .

Revision of the experimental electron affinity of BO

H. Schaefer, J. Rienstra, 1997 .

Electron affinities of the radicals derived from cytosine.

H. Schaefer, Sunghwan Kim, S. Wheeler, 2005, Physical chemistry chemical physics : PCCP.

Phenylnitrene: energetics, vibrational frequencies, and molecular structures

Seung Joon Kim, H. Schaefer, T. Hamilton, 1992 .

Vinylidene: a very shallow minimum on the C2H2 potential energy surface

H. Schaefer, W. Miller, S. Gray, 1981 .

Photodissociation of Cerium Oxide Nanocluster Cations.

H. Schaefer, M. Duncan, S. Ard, 2016, The journal of physical chemistry. A.

Electrophilic aromatic sulfonation with SO3: concerted or classic S(E)Ar mechanism?

H. Schaefer, P. Schleyer, B. Galabov, 2011, Journal of the American Chemical Society.

Large multiconfiguration self-consistent-field wave functions for the ozone molecule

Henry F. Schaefer, H. Schaefer, William D. Laidig, 1981 .

C2υ Potential Energy Surfaces for Seven Low‐Lying States of CH2

C. Bender, H. Schaefer, S. V. O'neil, 1971 .

The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results

H. Schaefer, 1972 .

Mechanism of the H+O3 reaction

H. Schaefer, Maynard M. L. Chen, R. Wetmore, 1981 .

Localized and Delocalized 1s Hole States of the O 2 + Molecular Ion

H. Schaefer, P. Bagus, 1972 .

Direct Near-Hartree-Fok Calculations on the 1 s Hole States of NO+

H. Schaefer, P. Bagus, 1971 .

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

G. Scuseria, H. Schaefer, Timothy J. Lee, 1987 .

Sulfur oxide: Low-lying bound molecular electronic states of SO

W. C. Swope, H. Schaefer, Yuan-Pern Lee, 1979 .

Characterization of the bifurcated structure of the water dimer

Brian J. Smith, H. Schaefer, L. Radom, 1991 .

6‐311G is not of valence triple‐zeta quality

H. Schaefer, R. S. Grev, 1989 .

C3+ is bent

H. Schaefer, I. Alberts, R. S. Grev, 1990 .

C3+ is bent [Erratum to document cited in CA112(21):197251t]

H. Schaefer, I. Alberts, R. S. Grev, 1990 .

The open chain or chemically bonded structure of H2O4: The hydroperoxyl radical dimer

R. Bartlett, H. Schaefer, Timothy J. Lee, 1985 .

Electron correlation and the reality of xenon difluoride

H. Schaefer, P. Bagus, Bowen Liu, 1975 .

On the viability of small endohedral hydrocarbon cage complexes: X@C4H4, X@C8H8, X@C8H14, X@C10H16, X@C12H12, AND X@C16H16.

H. Schaefer, P. Schleyer, H. Woodcock, 2003, Journal of the American Chemical Society.

Potential Energy Surface Including Electron Correlation for F + H2 → FH + H: Refined Linear Surface

P. K. Pearson, C. Bender, H. Schaefer, 1972, Science.

Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments.

H. Schaefer, J. Leszczynski, Jiande Gu, 2012, Chemical reviews.

Structural and energetic characterization of a DNA nucleoside pair and its anion: deoxyriboadenosine (dA)-deoxyribothymidine (dT).

H. Schaefer, Jiande Gu, Yaoming Xie, 2005, The journal of physical chemistry. B.

Electron attachment to nucleotides in aqueous solution.

H. Schaefer, Jiande Gu, Yaoming Xie, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Electron attachment induced proton transfer in a DNA nucleoside pair: 2'-deoxyguanosine-2'-deoxycytidine.

H. Schaefer, Jiande Gu, Yaoming Xie, 2007, The Journal of chemical physics.

Electron attachment to DNA single strands: gas phase and aqueous solution

H. Schaefer, Jiande Gu, Yaoming Xie, 2007, Nucleic acids research.

Electron attachment to oligonucleotide dimers in water: Microsolvation-assisted base-stacking forms

H. Schaefer, Jiande Gu, Yaoming Xie, 2009 .

The H+5 potential energy hypersurface: Characterization of ten distinct energetically low‐lying stationary points

H. Schaefer, Y. Yamaguchi, R. B. Remington, 1987 .

Vibrational frequencies and infrared intensities for H2CN+, protonated HCN

H. Schaefer, Timothy J. Lee, 1984 .

Vibrational frequencies for the classical and nonclassical forms of protonated acetylene–C2H+3

H. Schaefer, G. P. Raine, 1984 .

The HO+2 molecular ion. Geometrical structure and vibrational frequencies

H. Schaefer, N. Handy, G. P. Raine, 1984 .

Excited electronic states of HNC, hydrogen isocyanide

G. Schwenzer, C. Bender, H. Schaefer, 1975 .

Electron correlation in small metal clusters. Application of a theory of self‐consistent electron pairs to the Be4 system

H. Schaefer, C. E. Dykstra, W. Meyer, 1976 .

CO2 reduction with Re(i)-NHC compounds: driving selective catalysis with a silicon nanowire photoelectrode.

H. Schaefer, Dunwei Wang, Wei Li, 2016, Chemical communications.

Quantification of Aromaticity Based on Interaction Coordinates: A New Proposal.

H. Schaefer, S. Manogaran, S. Pandey, 2016, The journal of physical chemistry. A.

Towards graphite: magnetic properties of large polybenzenoid hydrocarbons.

Frank Stahl, Henry F Schaefer, H. Schaefer, 2003, Journal of the American Chemical Society.

A novel class of molecular complexes: lithium-ammonia, lithium-water, lithium-hydrofluoric acid, lithium-hydrogen sulfide, sodium-water, and sodium-hydrofluoric acid

P. Kollman, H. Schaefer, M. Trenary, 1977 .

Electronic structure of Li–H2O and related neutral molecular complexes, including Al–H2O

P. Kollman, H. Schaefer, M. Trenary, 1978 .

Peroxy and cyclic isomers of NO2 and NO−2

H. Schaefer, C. Meredith, R. Davy, 1991 .

Conrotatory and disrotatory stationary points for the electrocyclic isomerization of cyclobutene to cis-butadiene

H. Schaefer, J. Breulet, 1984 .

Internal rotation barrier and transition state for glyoxal

H. Schaefer, Y. Osamura, 1981 .

A unimolecular reaction ABC→A+B+C involving three product molecules and a single transition state. Photodissociation of glyoxal: HCOHCO→H2+CO+CO

W. A. Lester, H. Schaefer, M. Dupuis, 1981 .

The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods

G. Scuseria, H. Schaefer, 1989 .

The ~X1A1 and ~a3B2 states of o-benzyne: a theoretical characterization of equilibrium geometries, harmonic vibrational frequencies, and the singlet-triplet energy gap

H. Schaefer, A. Scheiner, Bowen Liu, 1989 .

From "parasitic" association reactions toward the stoichiometry controlled gas phase synthesis of nanoparticles: a theoretically driven challenge for experimentalists.

H. Schaefer, A. Timoshkin, 2002, Chemical record.

Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies

G. Scuseria, H. Schaefer, R. Maclagan, 1986 .

Valence-Excited States of Carbon Monoxide

H. Schaefer, S. V. O'neil, S. V. O'Neil, 1970 .

Stable Hexacoordinated Neutral Complexes between Silyl Halides and Two Water or Two Ammonia Molecules: SiX4Y2(X = H, F, Cl; Y = H2O, NH3)

H. Schaefer, I. Ignatyev, 2001 .

Is there a potential minimum corresponding to singlet methylnitrene? A study of the CH3N to CH2NH rearrangement on the lowest singlet state potential energy hypersurface

H. Schaefer, Seung‐Joon Kim, C. Meredith, 1994 .

Rotational invariance in analytic first, second and third energy derivative studies in molecular electronic structure theory

H. Schaefer, M. Vincent, Paul Saxe, 1983 .

The barrier height for decomposition of HN2

H. Schaefer, Jiande Gu, Yaoming Xie, 1998 .

Mindless chemistry.

H. Schaefer, P. Schleyer, M. Saunders, 2006, The journal of physical chemistry. A.

Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst.

H. Schaefer, Ming Lei, Yaoming Xie, 2018, Inorganic chemistry.

Hydrogen Bonding in Alcohol Clusters: A Comparative Study by Infrared Cavity Ringdown Laser Absorption Spectroscopy

J. B. Paul, Gregory S. Tschumper, H. Schaefer, 2000 .

Infrared cavity ringdown spectroscopy of methanol clusters: Single donor hydrogen bonding

J. B. Paul, Gregory S. Tschumper, H. Schaefer, 1999 .

Synthesis, Spectroscopy, and Electrochemistry of (α-Diimine)M(CO)3Br, M = Mn, Re, Complexes: Ligands Isoelectronic to Bipyridyl Show Differences in CO2 Reduction.

H. Schaefer, C. Kubiak, Jay Agarwal, 2015, Organometallics.

Molecular geometry and vibrational frequencies of ozone from compact variational wave functions explicitly including triple and quadruple substitutions

H. Schaefer, M. Leininger, 1997 .

REACTION PATHWAYS FOR THE TRIPLET METHYLENE ABSTRACTION CH2((3)B1)+H2-CH3+H

C. Bender, H. Schaefer, C. W. Bauschlicher, 1973 .

The protonated water dimer: Extensive theoretical studies of H5O+2

H. Schaefer, Yaoming Xie, R. B. Remington, 1994 .

Theoretical dipole moment function of the X1Σ+ state of HI

H. Schaefer, Bowen Liu, S. Ungemach, 1977 .

The fate of the tert-butyl radical in low-temperature autoignition reactions.

Kevin B. Moore, H. Schaefer, J. Turney, 2017, The Journal of chemical physics.

Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.

H. Schaefer, Avery E. Wiens, Andreas V. Copan, 2015, The Journal of chemical physics.

Stabilizing Borinium Cations [X-B-X]+ through Conjugation and Hyperconjugation Effects.

H. Schaefer, Yan Zhang, Yaoming Xie, 2019, Inorganic chemistry.

New titanium carbonyls: Ti2(CO)10, Ti2(CO)11, and Ti2(CO)12.

H. Schaefer, R. King, Z. Deng, 2015, The journal of physical chemistry. A.

Electron attachment to hydrated oligonucleotide dimers: guanylyl-3',5'-cytidine and cytidylyl-3',5'-guanosine.

H. Schaefer, Jiande Gu, Yaoming Xie, 2010, Chemistry.

Elementary lesions in DNA subunits: electron, hydrogen atom, proton, and hydride transfers.

H. Schaefer, R. H. Duncan Lyngdoh, 2009, Accounts of chemical research.

Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2009 .

Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry.

H. Schaefer, Jared D Weidman, J. M. Turney, 2020, The Journal of chemical physics.

Electronic symmetry breaking in polyatomic molecules. Multiconfiguration self‐consistent field study of the cyclopropenyl radical C3H3

H. Schaefer, M. Hoffmann, D. Fox, 1984 .

The acetyl cation and its geometrical isomers

H. Schaefer, D. Yarkony, 1975 .

CARBONYL-WATER HYDROGEN BONDING : THE H2CO-H2O PROTOTYPE

H. Schaefer, T. Ramelot, J. Fowler, 1994 .

π‐Hydrogen Bonding Probes Chemical Reactivity: Bromination of a CC Double Bond and Electrophilic Aromatic Benzylation

H. Schaefer, B. Galabov, G. Koleva, 2019, ChemistrySelect.

How Small Can a Catenane Be?

H. Schaefer, N. L. Allinger, J. Lii, 2014, Journal of chemical theory and computation.

Stannylenes: structures, electron affinities, ionization energies, and singlet-triplet gaps of SnX2/SnXY and XSnR/SnR2/RSnR′ species (X; Y = H, F, Cl, Br, I, and R; R' = CH3, SiH3, GeH3, SnH3).

H. Schaefer, P. Gaspar, Ashwini Bundhun, 2012, Inorganic chemistry.

Andrew C. Simmonett, W. D. Allen, H. Schaefer, 2006, Journal of the American Chemical Society.

A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment.

H. Schaefer, Yundong Wu, Tian-Yu Sun, 2017, Organic letters.

The electronic spectrum of s‐tetrazine: Structures and vibrational frequencies of the ground and excited electronic states

H. Schaefer, A. Scheiner, 1987 .

Geometrical structures, force constants, and vibrational spectra of SiH, SiH2, SiH3, and SiH4

W. D. Allen, H. Schaefer, 1986 .

Multiple d‐type basis functions for molecules containing second row atoms

H. Schaefer, E. Magnusson, 1985 .

The X̃ AlOH–X̃ HAlO isomerization potential energy hypersurface

H. Schaefer, G. Vacek, Bradley J. Deleeuw, 1993 .

The infrared spectrum of the acetylene radical cation C2H+2. A theoretical study using SCF, MCSCF, and CI methods

H. Schaefer, Timothy J. Lee, J. Rice, 1987 .

The electron affinities of PF and PF2

Kaixian Chen, H. Schaefer, A. Viggiano, 1998 .

Hydroxyl radical reactions with adenine: reactant complexes, transition states, and product complexes.

H. Schaefer, Jiande Gu, Qianyi Cheng, 2010, Chemistry.

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Dominic A Sirianni, Jonathan M Waldrop, Andrew C. Simmonett, 2018, Journal of chemical theory and computation.

Comparative energy derivative analyses of the HBO–BOH and AlOH–HAlO potential energy hypersurfaces

H. Schaefer, Y. Yamaguchi, G. Vacek, 1994 .

First and second energy derivative analyses of the vinylidene and acetylene triplet state potential energy hypersurfaces

H. Schaefer, Y. Yamaguchi, G. Vacek, 1994 .

Toward functional Ni-SOD biomimetics: achieving a structural/electronic correlation with redox dynamics.

Andrew C. Simmonett, Eric M Gale, H. Schaefer, 2011, Inorganic chemistry.

Atomic Hyperfine Structure. III. Excited States of C,N, and O

H. Schaefer, R. Klemm, 1969 .

A critical test of semiempirical FH2 potential energy sufaces: The barrier height for H + FH → HF + H

C. Bender, H. Schaefer, B. Garrison, 1975 .

The radical anions and the electron affinities of perfluorinated benzene, naphthalene and anthracene.

H. Schaefer, F. Cotton, Yaoming Xie, 2003, Chemical communications.

Model identity SN2 reactions CH3X + X- (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus theory analyzed.

W. D. Allen, H. Schaefer, Jason M. Gonzales, 2005, The journal of physical chemistry. A.

Barrier Height for the Exchange Reaction F + HF --> FH + F.

C. Bender, H. Schaefer, S. V. O'neil, 1974, Proceedings of the National Academy of Sciences of the United States of America.

Mechanistics, structural, and vibrational aspects of the dimerization of silaethylene

H. Schaefer, R. S. Grev, E. T. Seidl, 1992 .

Structure, Strain Energy, and Magnetic Susceptibility of [4]Paracyclophane and the Activation Energy for Its Interconversion with 1,4-Tetramethylene Dewar Benzene

Horst M. Sulzbach, H. Schaefer, B. Ma, 1995 .

Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

H. Schaefer, Hongyan Wang, R. King, 2014, Theoretical Chemistry Accounts.

Mononuclear homoleptic allyl complexes of the first row transition metals: species with unusual metal electronic configurations.

H. Schaefer, R. King, Qian-Shu Li, 2011, The journal of physical chemistry. A.

The ten chemically transparent dinitronaphthalene isomers and their radical anions

H. Schaefer, U. Bozkaya, 2010 .

The mixed sandwich compounds C5H5MC7H7 of the first row transition metals: variable hapticity of the seven-membered ring

H. Schaefer, Hongyan Wang, Yaoming Xie, 2010 .

Lesions in DNA Subunits: The Nucleic Acid Bases

H. Schaefer, P. Bera, 2006 .

Novel bromine oxyfluorides: structures, thermochemistry and electron affinities of BrOF n /BrO (n = 1–5)

H. Schaefer, Yaoming Xie, Liangfa Gong, 2005 .

Comparison of Isoelectronic Heterometallic and Homometallic Binuclear Cyclopentadienylmetal Carbonyls: The Iron–Nickel vs. the Dicobalt Systems

H. Schaefer, R. King, Zhongfang Chen, 2008 .

Molecules for materials: structures, thermochemistry, and electron affinities of the digermanium fluorides Ge2Fn/Ge2Fn- (n = 1-6): a wealth of unusual structures.

H. Schaefer, Wenguo Xu, Qian-Shu Li, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Mono- and dibridged isomers of Si2H3 and Si2H4: the true ground state global minima. Theory and experiment in concert.

H. Schaefer, P. Thaddeus, M. McCarthy, 2003, Journal of the American Chemical Society.

Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region.

Daniel P. Tabor, H. Schaefer, Jay Agarwal, 2016, The Journal of chemical physics.

Sudden polarization: pyramidalization of twisted ethylene

B. Brooks, H. Schaefer, 1979 .

HYDROXYCARBENE (HCOH) AND PROTONATED FORMALDEHYDE: TWO POTENTIALLY OBSERVABLE INTERSTELLAR MOLECULES

H. Schaefer, M. Hoffmann, 1981 .

Potential energy surfaces related to the ion‐molecule reaction C+ + H2

C. Bender, H. Schaefer, D. Liskow, 1974 .

Role of Electron Correlation in a Priori Predictions of the Electronic Ground State of BeO

P. K. Pearson, H. Schaefer, S. V. O'neil, 1972 .

Tunneling in the unimolecular decomposition of formaldehyde: a more quantitative study

H. Schaefer, Y. Yamaguchi, W. Miller, 1981 .

The Characterization of Metal–Metal Bonds in Unsaturated Binuclear Homoleptic Transition Metal Carbonyls. The Compliance Matrix

H. Schaefer, Yaoming Xie, 2003 .

The gallium–gallium triple bond in a realistic model. A density functional theory study of Na2[(C6H5)2C6H3GaGaC6H3(C6H5)2]

H. Schaefer, Yaoming Xie, G. Robinson, 2000 .

Simplest halogen atom plus alkali dimer potential surface: F+Li2→LiF+Li

P. K. Pearson, C. Bender, H. Schaefer, 1973 .

Molecular Mechanics (MM4) Studies on Unusually Long Carbon-Carbon Bond Distances in Hydrocarbons.

H. Schaefer, N. L. Allinger, J. Lii, 2016, Journal of chemical theory and computation.

Interaction Potentials I: Atom-Molecule Potentials

H. Schaefer, 1979 .

Molecular Electronic Structure Theory: 1972-1975

H. Schaefer, 1976 .

Theoretical Study of SO2 Molecular Properties

H. Schaefer, S. Rothenberg, 1970 .

Calculation of Spin Densities for Light Atoms

H. Schaefer, U. Kaldor, 1968 .

I + (H2O)2 → HI + (H2O)OH Forward and Reverse Reactions. CCSD(T) Studies Including Spin-Orbit Coupling.

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2016, The journal of physical chemistry. B.

The small planarization barriers for the amino group in the nucleic acid bases.

H. Schaefer, Suyun Wang, 2006, The Journal of chemical physics.

First-order wavefunctions, orbital correlation energies, and electron affinities of first-row atoms

H. Schaefer, F. Harris, R. Klemm, 1969 .

Electron correlation effects on the excitation energies of the lowest triplet states of glyoxal

H. Schaefer, R. Lucchese, C. E. Dykstra, 1977 .

Fluorine peroxide (FOOF): A problem molecule for theoretical structural predictions

H. Schaefer, L. Radom, R. Lucchese, 1978 .

Energy separation between the open (C2v) and closed (D3h) forms of ozone

H. Schaefer, R. Lucchese, 1977 .

Open (C2v) and closed (D3h) forms of the S3 molecule, thiozone

H. Schaefer, N. Carlsen, 1977 .

Molecular properties of excited electronic states: The ã 3A″ and Ã 1A″ states of formaldehyde

W. A. Lester, H. Schaefer, B. Garrison, 1974 .

Symmetry breaking in the NO2 σ radical: Construction of the 2A1 and 2B2 states with Cs symmetry complete active space self‐consistent‐field wave functions

H. Schaefer, B. Yates, Yaoming Xie, 1990 .

What is the lowest energy structure of the NS2 molecule

H. Schaefer, Y. Yamaguchi, Yaoming Xie, 1990 .

NO2 radical spectroscopy: Vibrational frequencies, dipole moment, and the energy difference between the bent and linear stationary points on the ground state potential surface

H. Schaefer, Y. Yamaguchi, B. Yates, 1989 .

Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight.

Kevin B. Moore, H. Schaefer, J. Turney, 2020, The Journal of chemical physics.

Fundamental Vibrational Analyses of the HCN Monomer, Dimer and Associated Isotopologues.

H. Schaefer, Jay Agarwal, J. Turney, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Excited singlet electronic states of acetylene: cis and trans structures and energetics

H. Schaefer, S. So, R. Wetmore, 1980 .

Analytic mc scf infrared intensities: application to formaldehyde

H. Schaefer, M. Colvin, S. Havriliak, 1987 .

Self‐consistent‐field wavefunctions using a symmetry‐restricted annihilation of single‐excitations procedure

C. Bender, H. Schaefer, D. Yarkony, 1976 .

Atomic Hyperfine Structure. IV Positive and Negative First-Row Ions

H. Schaefer, R. Klemm, 1970 .

An abinitio study on the ground state HBO–BOH system

H. Schaefer, Y. Yamaguchi, G. Vacek, 1995 .

Protonated disilyne, Si2H+3: Molecular structures, vibrational frequencies, and infrared intensities

H. Schaefer, B. Colegrove, 1990 .

The valence isoelectronic molecules CCO, CNN, SiCO, and SiNN in their triplet ground states: Theoretical predictions of structures and infrared spectra

R. L. Dekock, H. Schaefer, R. S. Grev, 1988 .

The nature of the boron-carbon double bond in 2,4-diboramethylenecyclopropane

H. Schaefer, G. Frenking, 1984 .

Walsh diagram for zinc difluoride

H. Schaefer, D. Yarkony, 1972 .

Krypton Monofluoride and Its Positive Ion

H. Schaefer, Bowen Liu, 1971 .

Potential energy surfaces for ion-molecule reactions. Intersection of the 3A2 and 2B1 surfaces of NH+2

C. Bender, H. Schaefer, J. H. Meadows, 1977 .

Saddle point geometry and barrier height for H + F2 → HF + F

C. Bender, H. Schaefer, C. W. Bauschlicher, 1974 .

THE FUZZY INTERFACE BETWEEN SURFACE CHEMISTRY, HETEROGENEOUS CATALYSIS, AND ORGANOMETALLIC CHEMISTRY

H. Schaefer, 1977 .

Monofluorinated hydrogen sulfide (HFS): A definitive theoretical prediction of the infrared spectrum

T. Crawford, H. Schaefer, N. Burton, 1992 .

Electron Correlation in the Lowest 1Σ+ State of Beryllium Oxide

H. Schaefer, 1971 .

Finite Td symmetry models for diamond: from adamantane to super-adamantane (C35H36)

H. Schaefer, N. L. Allinger, P. Schleyer, 1992 .

Geometry and electronic structure of the hydroperoxyl radical

C. Bender, H. Schaefer, D. Liskow, 1971 .

Extensive configuration interaction studies of the methylene singlet-triplet separation

H. Schaefer, R. Lucchese, 1977 .

Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2O-n (n = 1-4)

H. Schaefer, P. Schleyer, Qian-Shu Li, 2003 .

III: PROPERTIES OF COMPLEX SYSTEMS

H. Schaefer, Chaeho Pak, Yaoming Xie, 2003 .

Study of the Contact-Term Contribution to the Hyperfine Structure Obtained from Spin-Unrestricted Hartree-Fock Wave Functions

H. Schaefer, P. Bagus, Bowen Liu, 1970 .

Geometry and force constant determination from correlated wave functions for polyatomic molecules: Ground states of H2O and CH2

C. Bender, H. Schaefer, D. McLaughlin, 1972 .

Ground (2A1) and first excited (2B1(II)) states of CH2+ and BH2

C. Bender, H. Schaefer, 1971 .

Ne--H--H potential energy surface including electron correlation

H. Schaefer, J. Birks, H. Johnston, 1975 .

Electronic structure of dicarbonyls. Glyoxal excited states

H. Schaefer, C. E. Dykstra, 1975 .

Vertical electronic spectrum of N0 3 : 2A~, 2£"{2A 2 ,2B 1 ), and 2£' states

H. Schaefer, H. Johnston, Bongsoo Kim, 2011 .

Spectroscopic constants and potential energy surfaces for silanone (H2SiO), hydroxysilylene (HSiOH), the hydroxysilylene dimer, and the disilynyl radical (Si2H)

H. Schaefer, B. Ma, N. L. Allinger, 1996 .

Vertical electronic spectrum of NO3: 2A’2, 2E‘(2A2,2B1), and 2E’ states

H. Schaefer, H. Johnston, D. A. Clabo, 1988 .

Metal--carbene complexes and the possible role of hydroxycarbene in formaldehyde laser photochemistry

H. Schaefer, R. Lucchese, 1978 .

Reactions of carbynes. Potential energy surfaces for the doublet and quartet methylidyne (CH) reactions with molecular hydrogen

B. Brooks, H. Schaefer, 1977 .

Aluminirene (HAlC2H2) and aluminirane (HAlC2H4): aluminum-substituted counterparts of cyclopropene and cyclopropane

H. Schaefer, Yaoming Xie, 1990 .

Three isomers of the aluminum-acetylene system

B. Brooks, H. Schaefer, M. E. Casida, 1979 .

POTENTIAL ENERGY CURVES FOR DIATOMIC ZINC AND CADMIUM

C. Bender, H. Schaefer, T. Rescigno, 1979 .

Ionic excited states of Ne2F

C. Bender, H. Schaefer, 1978 .

Distortion of atomic orbitals within molecules

H. Schaefer, C. Bauschlicher, 1974 .

The treatment of triple excitations within the coupled cluster description of molecular electronic structure

H. Schaefer, M. Hoffmann, 1985 .

.pi. Electron Delocalization and Compression in Acyclic Acetylenic Precursors to Multidimensional Carbon Networks: Comparison with Experiment for the Recently Synthesized Tris(trimethylsilyl)-Substituted Tetraethynylmethane. Structures, Thermochemistry, Infrared Spectra, Polarizabilities, and Hyperp

Horst M. Sulzbach, H. Schaefer, B. Ma, 1994 .

Electronic structure of homoleptic transition metal hydrides: TiH4, VH4, CrH4, MnH4, FeH4, CoH4, and NiH4

Diane M. Hood, H. Schaefer, R. Pitzer, 1979 .

The uncoupled symmetric stretching frequency of H3

W. C. Swope, H. Schaefer, C. E. Dykstra, 1978 .

Walsh's Rules and the Small Bond Angle States of Triatomic Dihydride Molecules

H. Schaefer, M. E. Casida, Maynard M. L. Chen, 1980 .

Variational studies of the importance of triple and quadruple excitations on the barrier height for F+H2→FH+H

G. Scuseria, H. Schaefer, 1988 .

A multiconfiguration self‐consistent‐field (MCSCF) study of the bent and linear conformations of HCCN

H. Schaefer, J. Rice, 1987 .

Magnetic Hyperfine Structure of NO2

H. Schaefer, S. Rothenberg, 1971 .

Penning and associative ionization of triplet metastable helium atoms

H. Schaefer, W. Miller, B. Garrison, 1973 .

Pair Correlations and the Electronic Structure of Neon

H. Schaefer, F. Harris, J. W. Viers, 1970 .

Electronic Structure of Atomic Boron

H. Schaefer, F. Harris, 1968 .

Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case

A. D. McLean, G. Schwenzer, H. Schaefer, 1973 .

Configuration interaction using open-shell spin-projected functions

H. Schaefer, F. Harris, 1967 .

Structure and dissociation energy of the weakly bound complex, hydrogen-methonium ion, CH5+(H2)

Seung Joon Kim, H. Schaefer, P. Schreiner, 1993 .

CH+5: The never‐ending story or the final word?

H. Schaefer, P. Schreiner, P. Schleyer, 1993 .

Properties of Small Group IIIA Hydrides Including the Cyclic and Pentacoordinate Structures of Trialane (Al3H9) and Trigallane (Ga3H9): Can Dialane Be Isolated?

H. Schaefer, C. Liang, B. Duke, 1991 .

An analysis of the infrared and Raman spectra of the formic acid dimer (HCOOH)2

H. Schaefer, Y. Yamaguchi, W. Miller, 1987 .

Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene

C. Bender, H. Schaefer, W. Goddard, 1972 .

.pi.-Bonded complex between aluminum and ethylene

H. Schaefer, Y. Yamaguchi, B. Yates, 1989 .

Why the energetic minimum aluminum vinylidene is not observed in low-temperature aluminum + acetylene reactions

H. Schaefer, A. Scheiner, 1985 .

Sodium Pentaphosphacyclopentadienide (NaP5) and the Pentaphosphacyclopentadienide Ion (P 5⊖) : Theoretical Predictions of Molecular Structures, Infrared and Raman Spectra

H. Schaefer, T. Hamilton, 1989 .

H. Schaefer, R. Lucchese, M. Conrad, 1978 .

Electronic structure of the N4+ molecular ion

H. Schaefer, R. Pitzer, S. Castro, 1981 .

Toward the spectroscopic identification of vinylidene, H2CC

H. Schaefer, Y. Osamura, 1981 .

Is there an absence of threefold symmetry at the equilibrium geometry of the ground electronic state for NO3

H. Schaefer, R. Davy, 1989 .

Triplet electronic ground state of trimethylenemethane

H. Schaefer, D. Yarkony, 1974 .

The infrared spectrum of the nitric oxide dimer cation: Problems for density functional theory and a muddled relationship to experiment

H. Schaefer, Yaoming Xie, Xiaoyuan Fu, 1999 .

An ab initio study on the four electronically lowest-lying states of CH2 using the state-averaged complete active space second-order configuration interaction method

H. Schaefer, Y. Yamaguchi, 1997 .

The GeOH+–HGeO+ system: A detailed quantum mechanical study

H. Schaefer, Y. Yamaguchi, C. A. Richards, 1995 .

High level ab initio study on the ground state potential energy hypersurface of the HCO+–COH+ system

H. Schaefer, Y. Yamaguchi, C. A. Richards, 1994 .

Disilyne (Si2H2) revisited

H. Schaefer, B. Colegrove, 1990 .

New theoretical evidence for the nonlinearity of the triplet ground state of methylene

C. Bender, H. Schaefer, 1970 .

Geometries of the methoxy radical (X 2E and A 2A1 states) and the methoxide ion

H. Schaefer, D. Yarkony, S. Rothenberg, 1974 .

Can the Radical Anion of Alkyl-2-cyanoacrylates Initiate Anionic Polymerization of These Instant Adhesive Monomers?

H. Schaefer, N. R. Brinkmann, C. Kutal, 2002 .

Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): structures and energetics of monomeric and dimeric compounds (n = 1, 2).

H. Schaefer, A. Timoshkin, 2008, The journal of physical chemistry. A.

Methane as a Numerical Experiment for Polarization Basis Function Selection

H. Schaefer, S. Rothenberg, 1971 .

Ground state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH4, PH3, H2S, and HCl

H. Schaefer, S. Rothenberg, R. Young, 1970 .

Singlet-triplet energy separation, Walsh-Mulliken diagrams, and singlet d-polarization effects in methylene

C. Bender, H. Schaefer, D. Franceschetti, 1972 .

Molecular structures and energetics for the lowest triplet states of glyoxal

H. Schaefer, J. F. Gaw, 1985 .

Electronic structure of dicarbonyls. The ground state of glyoxal

H. Schaefer, C. E. Dykstra, 1975 .

Formyl fluoride photodissociation: Potential energy surface features of singlet HFCO

H. Schaefer, J. Goddard, J. D. Goddard, 1990 .

Further theoretical examination of the F + H2 entrance channel barrier

H. Schaefer, M. Frisch, W. Miller, 1985 .

Some unexpected relationships between first, second and third derivative electron repulsion integrals for diatomic and triatomic molecules

H. Schaefer, M. Vincent, 1983 .

Metastability of the 1 D State of the Nitrogen Negative Ion

H. Schaefer, F. Harris, 1968 .

Calculation of the Electron Affinity of Boron

H. Schaefer, F. Harris, 1968 .

The infrared spectrum of the hydrogen bifluoride anion: unprecedented variation with level of theory

W. D. Allen, H. Schaefer, J. Bowman, 1986 .

Collisional Quenching of Metastable Hydrogen Atoms

H. Schaefer, W. Miller, C. Slocomb, 1971 .

Hydrogen atom and hydride anion addition to adenine: structures and energetics.

Francesco A. Evangelista, H. Schaefer, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structures, thermochemistry, vibrational frequencies and integrated infrared intensities of SF5CF3 and SF5 , with implications for global temperature patterns

H. Schaefer, Cui Xiao, Qian-shu Li, 2004 .

Elusive electron affinity of ClF

H. Schaefer, Kurt W. Sattelmeyer, Ľ. Horný, 2003 .

RELATIVISTIC CONTRIBUTIONS TO THE SINGLET-TRIPLET SEPARATION IN METHYLENE

P. A. Christiansen, H. Schaefer, K. Pitzer, 1981 .

Concordant Mode Approach for Molecular Vibrations.

W. D. Allen, H. Schaefer, H. Mull, 2022, Journal of the American Chemical Society.

How bent can a benzene be? The molecular structure, infrared spectrum and energetics of [6]paracyclophane

W. D. Allen, H. Schaefer, Timothy J. Lee, 1988 .

Chemisorption and the properties of metal clusters

C. Bender, H. Schaefer, P. Bagus, 1976 .

Probable nonexistence of xenon monofluoride as a chemically bound species in the gas phase

H. Schaefer, P. Bagus, Bowen Liu, 1973 .

Calculation of the Attractive He Pair Potential

B. Alder, H. Schaefer, F. Harris, 1970 .

Isomeric structures of CH2LiF, the prototype carbenoid

H. Schaefer, M. Vincent, 1982 .

Mn-NHC Electrocatalysts: Increasing π Acidity Lowers the Reduction Potential and Increases the Turnover Frequency for CO2 Reduction.

H. Schaefer, Jay Agarwal, G. Majetich, 2016, Inorganic chemistry.

Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents.

H. Schaefer, Yundong Wu, Tian-Yu Sun, 2016, Chemical communications.

Electronic Structures and Potential Energy Curves for the Low‐Lying States of the CN Radical

H. Schaefer, T. G. Heil, 1971 .

Tuning effects for some cyclic aromatic carbenes bearing remote amino groups.

H. Schaefer, Hao Feng, Yaoming Xie, 2014, The Journal of organic chemistry.

Heterocyclen aus Äthoxymethylencyanamid und Äthoxymethylenurethan

H. Schaefer, H. Noppel, R. Gompper, 1963 .

2-Pyridinethiol/2-pyridinethione tautomeric equilibrium. A comparative experimental and computational study.

Henry F Schaefer, H. Schaefer, P. Schleyer, 2002, The Journal of organic chemistry.

Elementary constituents of microdevices: the Ge2H fragment.

H. Schaefer, Y. Yamaguchi, Hongyan Wang, 2006, The Journal of chemical physics.

CHARACTERIZATION OF THE $\tilde{X}\,^2 \Pi$ AND Ã2Σ+ ELECTRONIC STATES OF THE PHOSPHAETHYNE CATION (HCP+)

H. Schaefer, Y. Yamaguchi, B. Temelso, 2005 .

The diazocarbene (CNN) molecule: Characterization of the X̃ 3Σ− and Ã 3Π electronic states

H. Schaefer, Y. Yamaguchi, 2004 .

Coupled cluster study of the X̃ 2Π and Ã 2Σ+ electronic states of the HCGe radical: Renner–Teller splitting and the effects of relativistic corrections

H. Schaefer, Y. Yamaguchi, L. Sari, 2001 .

The X̃ 2Π and Ã 2Σ+ electronic states of the HCSi radical: Characterization of the Renner–Teller effect in the ground state

H. Schaefer, Y. Yamaguchi, Jason M. Gonzales, 2001 .

Fifth American Conference on Theoretical Chemistry - Introductory Remarks

H. Schaefer, 1985 .

The vinylidene-acetylene rearrangement. A self-consistent electron pairs study of a model unimolecular reaction

H. Schaefer, C. E. Dykstra, 1978 .

The convergence of the cluster model for the study of chemisorption: Be36H

Charles W. Bauschlicher, Henry F. Schaefer, Paul S. Bagus, 1983 .

The existence of secondary orbital interactions

Paul von Ragué Schleyer, Rainer Herges, Henry F. Schaefer, 2007, J. Comput. Chem..

Tetraphenyldihydrocyclobutaarenes—what causes the extremely long 1.72 Å C–C single bond?

H. Schaefer, P. Schleyer, H. Bettinger, 1998 .

Transition states for the abstraction reactions of triplet methylene with hydrogen and methane

C. Bender, H. Schaefer, C. W. Bauschlicher, 1976 .

Conformational preferences and electronic structures of Ni(C/sub 2/H/sub 4/)/sub 2/ and Ni(C/sub 2/H/sub 4/)/sub 3/

H. Schaefer, R. Pitzer, 1979 .

Mechanistic study of the electrocyclic ring-opening reaction of thiirane

H. Schaefer, I. Alberts, J. Fowler, 1991 .

Design of a Catalytic Active Site for Electrochemical CO2 Reduction with Mn(I)-Tricarbonyl Species.

H. Schaefer, A. Bocarsly, Jay Agarwal, 2015, Inorganic chemistry.

Applied Quantum Chemistry

H. Schaefer, K. Morokuma, V. H. Smith, 1986 .

The reaction of benzene with a ground state carbon atom, C(3Pj)

Paul von Ragué Schleyer, Ralf I. Kaiser, Peter R. Schreiner, 2000 .

Stabilizing a different cyclooctatetraene stereoisomer

H. Schaefer, R. Hoffmann, Ming Lei, 2017, Proceedings of the National Academy of Sciences.

The Design of "Neutral" Carbanions with Intramolecular Charge Compensation.

H. Schaefer, P. Schleyer, C. Wannere, 2016, The Journal of organic chemistry.

Diatomic chromium (Cr2): application of the coupled cluster method including all single and double excitation (CCSD)

G. Scuseria, H. Schaefer, 1990 .

Germasilene, (H2Ge:SiH2) and its isomers silylgermylene and germylsilylene: bond dissociation energies, .pi.-bond energies, and predictions of isomeric stability

H. Schaefer, K. Baines, R. S. Grev, 1990 .

Triplet methylnitrene: an indefinitely stable species in the absence of collisions

H. Schaefer, Y. Yamaguchi, D. Fox, 1980 .

X 3A2, a 1E, and b 1A1 electronic states of methylnitrene

H. Schaefer, D. Yarkony, S. Rothenberg, 1974 .

The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation

Bernard R. Brooks, Henry F. Schaefer, Nicholas C. Handy, 1980 .

Oxirene. To be or not to be

H. Schaefer, L. Radom, Y. Yamaguchi, 1994 .

Reaction of acetylene with fulminic acid. The prototype 1,3-dipolar cycloaddition

H. Schaefer, A. Komornicki, J. Goddard, 1980 .

Origin of the SN2 benzylic effect.

Jeremiah J. Wilke, W. D. Allen, H. Schaefer, 2008, Journal of the American Chemical Society.

The 1,2 hydrogen shift: a common vehicle for the disappearance of evanescent molecular species

H. Schaefer, 1979 .

The silicon-carbon double bond: a healthy rivalry between theory and experiment

H. Schaefer, 1982 .

1,1-Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure.

H. Schaefer, Yaoming Xie, R. Zhong, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

1,1-dilithioethylene. A ground-state triplet olefin with nearly free rotation about the double bond

H. Schaefer, W. D. Laidig, 1979 .

Additions and Corrections - Structures and Energetics of Planar and Tetrahedral Dilithiomethane. A Near Degeneracy of Singlet and Triplet Electronic States.

H. Schaefer, W. D. Laidig, 1978 .

MOLECULAR STRUCTURE and PROPERTIES OF CH3BeF and CH3MgF

H. Schaefer, R. Lucchese, C. W. Bauschlicher, 1976 .

Three-membered rings of carbon, silicon, and germanium. An analysis of thermodynamic stability to fragmentation

D. A. Horner, H. Schaefer, R. S. Grev, 1992 .

The silanoic acid dimer (HSiOOH)2: a simple molecular system incorporating two very strong hydrogen bonds

H. Schaefer, E. T. Seidl, 1989 .

Molecular and electronic structure of phosphonium cyclopropylide: a theoretical study

H. Schaefer, M. Vincent, H. Schmidbaur, 1983 .

Structure and energetics of the lowest 1A1 and 1B1 states of dichlorocarbene

H. Schaefer, T. Hamilton, Seung‐Joon Kim, 1991 .

Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2

H. Schaefer, P. Schleyer, J. Wu, 2015, Journal of Molecular Modeling.

RING OPENING OF CYCLOPROPYLIDENE AND INTERNAL ROTATION OF ALLENE

H. Schaefer, P. Schreiner, P. Schleyer, 1996 .

Aluminum foils: the contrasting characters of hyperconjugation and steric repulsion in aluminum dimetallocenes.

Jeremiah J. Wilke, H. Schaefer, K. Compaan, 2011, Journal of the American Chemical Society.

The structure and stability of BH5. Does correlation make it a stable molecule? Qualitative changes at high levels of theory

H. Schaefer, P. Schreiner, P. Schleyer, 1994 .

Quantum mechanical frequencies and matrix assignments to Al2H2

Evan E. Bolton, H. Schaefer, L. Andrews, 1997 .

ARE CYCLOGALLENES M2(GAH)3 (M = LI, NA, K) AROMATIC ?

H. Schaefer, P. Schreiner, Yaoming Xie, 1996 .

OBSERVED AND CALCULATED RAMAN SPECTRA OF THE GA2H6 AND GA2D6 MOLECULES

H. Schaefer, B. Ma, L. Andrews, 1994 .

Ga2H2: planar dibridged, vinylidene-like, monobridged, and trans equilibrium geometries

H. Schaefer, E. Kapuy, Zoltán Palágyi, 1993 .

The known and unknown group 13 hydride molecules M2H6: Diborane(6), dialane(6), and digallane(6)

H. Schaefer, M. Shen, 1992 .

Chlorogallanes (GaClH2, GaCl2H, and GaCl3) and Their Dimer Isomers

H. Schaefer, T. Hamilton, B. Duke, 1991 .

Mechanistic Investigations of the AuCl3-Catalyzed Nitrene Insertion into an Aromatic C-H Bond of Mesitylene.

H. Schaefer, Miao Qi, Xiaoguang Bao, 2015, The Journal of organic chemistry.

The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies.

H. Schaefer, Jay Agarwal, Chenyang Li, 2014, The journal of physical chemistry. B.

Re(I) NHC Complexes for Electrocatalytic Conversion of CO2.

H. Schaefer, C. Kubiak, Jay Agarwal, 2016, Inorganic chemistry.

The Energy Difference between the Triply-Bridged and All-Terminal Structures of Co₄(CO)₁₂, Rh₄(CO)₁₂, and Ir₄(CO)₁₂: A Difficult Test for Conventional Density Functional Methods.

H. Schaefer, Honglai Liu, Yunxiang Lu, 2015, Journal of chemical theory and computation.

Vibrational Spectra of Butatriene (C4H4) and Pentatetraene (C5H4): Is Pentatetraene Bent?

H. S. Kim, H. Schaefer, C. Liang, 1991 .

The geometry and electronic topology of higher-order charged Möbius annulenes.

Henry S Rzepa, Henry F Schaefer, B Christopher Rinderspacher, 2009, The journal of physical chemistry. A.

Applications of electronic structure theory

Henry F. Schaefer, H. Schaefer, 1977 .

THE WOLFF REARRANGEMENT : THE RELEVANT PORTION OF THE OXIRENE-KETENE POTENTIAL ENERGY HYPERSURFACE

H. Schaefer, L. Radom, R. Nobes, 1994 .

Does oxirene exist? A theoretical inquiry involving the coupled-cluster method

H. Schaefer, B. Colegrove, G. Vacek, 1991 .

Excited electronic states of ketene

H. Schaefer, C. E. Dykstra, 1976 .

From Charge Transfer Complexes to Nanorods

H. Schaefer, A. Timoshkin, 2008 .

Gas phase complexes MX3.4,4'Bpy.M'X3(M, M' = Al, Ga; X = Cl, Br): Experiment and theory

T. N. Sevastianova, H. Schaefer, E. A. Berezovskaya, 2004 .

Quantum-Chemical Study of the Adducts of Silicon Halides with Nitrogen-containing Donors: II.1 Calculation of a Donor-Acceptor Bond Energy. Complex trans-SiH4·2NH3

H. Schaefer, A. Timoshkin, E. I. Davydova, 2002 .

Quantum-Chemical Study of the Adducts of Silicon Halides with Nitrogen-containing Donors: I. Adducts with Ammonia

H. Schaefer, A. Timoshkin, E. I. Davydova, 2002 .

Role of the Terminal Atoms in the Donor−Acceptor Complexes MX3−D (M = Al, Ga, In; X = F, Cl, Br, I; D = YH3, YX3, X-; Y = N, P, As)

H. Schaefer, H. Bettinger, A. Timoshkin, 1999 .

Experimental measurement and theory of substituent effects in π-hydrogen bonding: complexes of substituted phenols with benzene.

H. Schaefer, B. Galabov, S. Ilieva, 2014, The Journal of organic chemistry.

High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities

H. Schaefer, Y. Yamaguchi, B. Galabov, 2002 .

The simplest metallocene: cyclopentadienyllithium

H. Schaefer, A. Streitwieser, S. Alexandratos, 1976 .

Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics.

Alexander Yu Sokolov, Henry F Schaefer, H. Schaefer, 2014, Journal of chemical theory and computation.

Energetics and transition-state dynamics of the F + HOCH3 → HF + OCH3 reaction.

H. Schaefer, Jay Agarwal, R. Continetti, 2016, Physical chemistry chemical physics : PCCP.

Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2

H. Schaefer, H. Schaefer, M. Frisch, 1986 .

Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges.

W. D. Allen, H. Schaefer, P. Schleyer, 2013, Journal of chemical theory and computation.

Hetero-substituted cyclopolysilanes: unusual structures and a new model of bonding in 1,3-disubstituted four-membered rings

H. Schaefer, R. S. Grev, 1987 .

The cyanate and 2-phosphaethynolate anion congeners ECO- (E = N, P, As, Sb, Bi): prelude to experimental characterization.

H. Schaefer, Honglai Liu, Yunxiang Lu, 2014, Inorganic chemistry.

The [C6H10]•+ Hypersurface: the Parent Radical Cation Diels−Alder Reaction

H. Schaefer, M. Hofmann, 1999 .

The classical and nonclassical forms of protonated acetylene, C2H+3. Structures, vibrational frequencies, and infrared intensities from explicitly correlated wave functions

H. Schaefer, Timothy J. Lee, 1986 .

The silicon analog of benzene–hexasilabenzene (Si6H6)

H. Schaefer, D. A. Clabo, 1986 .

Potential new high energy density materials: Cyclooctaoxygen O8, including comparisons with the well‐known cyclo‐S8 molecule

H. Schaefer, Jee Hwan Jang, Sung-Wook Kim, 1990 .

The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities

T. Crawford, H. Schaefer, Y. Yamaguchi, 1993 .

The thermodynamic stabilities of tricyclic tetraene C12H12 hydrocarbons

H. Schaefer, P. Schleyer, H. Bettinger, 1999 .

Intricate internal rotation surface and fundamental infrared transitions of the n-propyl radical.

W. D. Allen, H. Schaefer, Jay Agarwal, 2015, The journal of physical chemistry. B.

The weakly exothermic rearrangement of methoxy radical (CH3O⋅) to the hydroxymethyl radical (CH2OH⋅)

H. Schaefer, L. Radom, S. Saebo, 1983 .

Unimolecular thermal fragmentation of ortho-benzyne.

Andrew C. Simmonett, W. D. Allen, H. Schaefer, 2007, The Journal of chemical physics.

Detailed study of the water trimer potential energy surface

H. Schaefer, J. Fowler, 1995 .

Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies

Chao Zhang, Meiling Zhang, Cuihong Wang, 2018, J. Comput. Chem..

Analysis of the origin of through-space proton NMR deshielding by selected organic functional groups.

H. Schaefer, H. Woodcock, N. H. Martin, 2001, Organic letters.

From acetylene complexes to vinylidene structures: The GeC2H2 system

Qiang Hao, Henry F. Schaefer, Andrew C. Simmonett, 2011, Journal of Computational Chemistry.

Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

Analytic force constants for post‐Hartree–Fock wave functions: The simplest case

H. Schaefer, Y. Yamaguchi, G. Fitzgerald, 1983 .

Exploring the effects of H-bonding in synthetic analogues of nickel superoxide dismutase (Ni-SOD): experimental and theoretical implications for protection of the Ni-SCys bond.

Andrew C. Simmonett, Eric M Gale, H. Schaefer, 2010, Inorganic chemistry.

Hydrogen bonding between the nitrate anion (conventional and peroxy forms) and the water molecule

H. Schaefer, C. Deakyne, Yaoming Xie, 1990 .

Arenium ions are not obligatory intermediates in electrophilic aromatic substitution

H. Schaefer, P. Schleyer, B. Galabov, 2014, Proceedings of the National Academy of Sciences.

Electrophile affinity: a reactivity measure for aromatic substitution.

H. Schaefer, P. Schleyer, B. Galabov, 2009, Journal of the American Chemical Society.

Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene

H. Schaefer, C. Bauschlicher, P. Bagus, 1977 .

Model Studies on the Electrophilic Substitution of Methane with Various Electrophiles E (E = NO2 +, F+, Cl+, Cl3 +, HBr2 +, HCO+, OH+, H2O-OH+, AND Li+)

A. A. Fokin, H. Schaefer, P. Schreiner, 2003 .

Alkyl cation-dihydrogen complexes; Silonium and germonium cations

H. Schaefer, P. Schreiner, P. Schleyer, 1996 .

Dinitrogen sulfide (N2S) and its protonated isomers

H. Schaefer, R. Davy, 1991 .

APPLICATIONS OF MOLECULAR QUANTUM MECHANICS TO PROBLEMS IN CHEMISTRY

H. Schaefer, 1983 .

Carbon clusters: The structure of C10 studied with configuration interaction methods

H. Schaefer, C. Liang, 1990 .

Reinterpretation of the electronic absorption spectrum of the methylene amidogen radical (H2CN).

Zachary L Glick, H. Schaefer, A. S. Abbott, 2018, The Journal of chemical physics.

Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts.

H. Schaefer, Avery E. Wiens, Andreas V. Copan, 2018, The Journal of chemical physics.

Self-consistent-field potential energy surface in three dimensions for the Cl + H2 → ClH + H chemical reaction

H. Schaefer, S. Rothenberg, 1971 .

Bending Frequency of the C3 Molecule

C. Bender, H. Schaefer, D. Liskow, 1972 .

Relation between electronic structure and the chemiluminescence arising from collisions between alkaline earth atoms and halogen molecules

H. Schaefer, D. Yarkony, W. Hunt, 1973 .

Interrelationship between Conformation and Theoretical Chemical Shifts. Case Study on Glycine and Glycine Amide

Paul von Ragué Schleyer, Henry F. Schaefer, Horst M. Sulzbach, 1994 .

DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 1. Thermodynamics of Elimination Reactions

H. Schaefer, H. Bettinger, A. Timoshkin, 2001 .

Model studies of chemisorption. Interaction between atomic hydrogen and beryllium clusters

C. Bender, H. Schaefer, C. Bauschlicher, 1975 .

Vibrational frequency shifts in hydrogen-bonded systems: the hydrogen fluoride dimer and trimer

H. Schaefer, M. Vincent, Y. Yamaguchi, 1984 .

Potential energy surface for the model unimolecular reaction HNC → HCN

P. K. Pearson, H. Schaefer, U. Wahlgren, 1975 .

Experimental and ab initio study of the infrared spectra of ionic species derived from PF5, PF3, and F3PO and trapped in solid neon

H. Schaefer, C. Lugez, M. Jacox, 1998 .

Low-lying triplet states of diphosphene, HP=PH, and diphosphinylidene, H2P=P

H. Schaefer, Y. Yamaguchi, A. Scheiner, 1985 .

A genealogical electronic coupling procedure incorporating the Hartree–Fock interacting space and suitable for degenerate point groups. Application to excited states of BH3

W. C. Swope, H. Schaefer, D. Yarkony, 1980 .

Theoretical Treatment of Penning Ionization—He(1s2s 1S, 3S) + H(1s 2S)

H. Schaefer, W. Miller, 1970 .

SiLiF: The competition between electronic effects favoring singlet and triplet ground states. A case study

H. Schaefer, M. Colvin, J. Bicerano, 1985 .

X̃ 1A1, ã 3B1, and Ã 1B1 electronic state of silylenes. Structures and vibrational frequencies of SiH2, and SiHF, and SiF2

H. Schaefer, M. Colvin, J. Bicerano, 1983 .

The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects

H. Schaefer, Y. Yamaguchi, N. Handy, 1986 .

Carbenes: A Testing Ground for Electronic Structure Methods

Paul von Ragué Schleyer, Peter R. Schreiner, Henry F. Schaefer, 2002 .

Carbene stabilization by aryl substituents. Is bigger better?

B. Brooks, H. Schaefer, P. Schleyer, 2007, Journal of the American Chemical Society.

Thioformaldehyde S-Sulfide, Sulfur Analogue of the Criegee Intermediate: Structures, Energetics, and Rovibrational Analysis.

H. Schaefer, Jay Agarwal, Zhi-Cheng Sun, 2017, The journal of physical chemistry. A.

The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane‐h4 and ‐d4 and cis‐ and trans‐1,2‐dideuteriothiirane: Ab initio theoretical IR spectra of thiirane, thiirene, and isotopically substituted derivatives

W. D. Allen, L. J. Schaad, H. Schaefer, 1986 .

The ab initio limit quartic force field of BH3

Henry F. Schaefer, Wesley D. Allen, Michael S. Schuurman, 2005, J. Comput. Chem..

The highly anharmonic BH5 potential energy surface characterized in the ab initio limit.

W. D. Allen, H. Schaefer, P. Schleyer, 2005, The Journal of chemical physics.

Structures and stabilities of isomeric [10]annulenes

H. Schaefer, L. Radom, L. Farnell, 1981 .

Excitation energies of the n → π* 3A″ and π → π* 3A′ states of acrolein

H. Schaefer, R. Lucchese, C. E. Dykstra, 1977 .

Thermochemistry of CHn, SiHn (n=0–4), and the cations SiH+, SiH2+, and SiH3+: A converged quantum mechanical approach

H. Schaefer, R. S. Grev, 1992 .

The remarkable monobridged structure of Si2H2

H. Schaefer, R. S. Grev, 1992 .

Generalization of the direct configuration interaction method to the Hartree–Fock interacting space for doublets, quartets, and open‐shell singlets. Applications to NO2 and NO2−

H. Schaefer, N. Handy, J. D. Goddard, 1979 .

Reaction path Hamiltonian: Tunneling effects in the unimolecular isomerization HNC→HCN

H. Schaefer, Y. Yamaguchi, W. Miller, 1980 .

Atomic Hyperfine Structure. II. First-Order Wave Functions for the Ground States of B,C,N,O, and F

Henry F. Schaefer, Frank E. Harris, Richard A. Klemm, 1969 .

Singlet Methylcarbene: An Elusive Intermediate of the Thermal Decomposition of Diazoethane and Methyldiazirine

H. Schaefer, P. Schreiner, Deanna M. Miller, 1995 .

Singlet cyclobutyne: a relative minimum on the C/sub 4/H/sub 4/ potential energy hypersurface

H. Schaefer, G. Fitzgerald, Paul Saxe, 1983 .

Can cyclopropyne really be made

H. Schaefer, Paul Saxe, 1980 .

Molecular Autoionization Lifetimes and Cross Sections for Penning Ionization: Numerical Results for He* (1s2s 3S) + H(1s 2S)

H. Schaefer, W. Miller, C. Slocomb, 1972 .

One- and two-configuration Hartree-Fock limit predictions for the singlet-triplet separation in methylene and silylene

H. Schaefer, J. H. Meadows, 1976 .

Thermochemistry of disputed soot formation intermediates C4H3 and C4H5.

W. D. Allen, H. Schaefer, S. Wheeler, 2004, The Journal of chemical physics.

Protonated Digermane, Distannane, and Diplumbane: Can They Be Made in the Laboratory?

H. Schaefer, Yaoming Xie, Y. Hao, 2014 .

The SiOH+–HSiO+ system: A high level ab initio quantum mechanical study

H. Schaefer, Y. Yamaguchi, 1995 .

Conformational preferences of gas-phase helices: experiment and theory struggle to agree: the seven-residue peptide Ac-Phe-(Ala)5-Lys-H+.

H. Schaefer, Qian-Shu Li, T. Rizzo, 2012, Chemistry.

Liquid hot NAGMA cooled to 0.4 K: benchmark thermochemistry of a gas-phase peptide.

Kevin B. Moore, H. Schaefer, Jay Agarwal, 2014, The journal of physical chemistry. A.

Methylene: A Paradigm for Computational Quantum Chemistry

H. Schaefer, HENRY F. SCHAEFER, 1986, Science.

Ab Initio Potential Curve for the X 3Σg− State of O2

Henry F. Schaefer, H. Schaefer, 1971 .

New Approach to Electronic Structure Calculations for Diatomic Molecules: Application to F2 and Cl2

H. Schaefer, 1970 .

Effects of electron correlation on the energies of 2-norbornyl cation structures: evaluation of the nonclassical stabilization energy

H. Schaefer, R. Haddon, K. Raghavachari, 1983 .

COMPLETE THEORETICAL STRUCTURES FOR THE CLASSICAL AND NONCLASSICAL FORMS OF THE 2-NORBORNYL CATION AND FOR EDGE-PROTONATED NORTRICYCLENE

H. Schaefer, Y. Osamura, J. D. Goddard, 1982 .

Cyclic isomers of singlet Si4H4 related to tetrasilacyclobutadiene

H. Schaefer, B. Yates, D. A. Clabo, 1988 .

Isoguanine formation from adenine.

H. Schaefer, Jiande Gu, Qianyi Cheng, 2012, Chemistry.

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

Trygve Helgaker, Henry F. Schaefer, Gustavo E. Scuseria, 1990 .

A new implementation of the full CCSDT model for molecular electronic structure

Henry F. Schaefer, Gustavo E. Scuseria, G. Scuseria, 1988 .

A theory of self‐consistent electron pairs. Computational methods and preliminary applications

H. Schaefer, C. E. Dykstra, W. Meyer, 1976 .

Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeH n− (n = 0–4) and Ge2Hn/Ge2H n− (n = 0–6)

Qian-Shu Li, Yaoming Xie, Henry F. Schaefer, 2002, Journal of Computational Chemistry.

The Naphthylcarbene Potential Energy Hypersurface

H. Schaefer, P. Schreiner, Yaoming Xie, 1997 .

Charge-transfer complexes. NH3O3, NH3SO2, and N(CH3)3SO2

H. Schaefer, R. Lucchese, K. Haber, 1976 .

Concerted non-least-motion pathway for the singlet methylene insertion reaction CH2(1A1) + H2 .fwdarw. CH4

C. Bender, H. Schaefer, K. Haber, 1976 .

The ethylenedione anion: Elucidation of the intricate potential energy hypersurface

H. Schaefer, B. O'Leary, B. Duke, 1995 .

Additions and Corrections - Structure and Tunneling Dynamics of Malonaldehyde. A Theoretical Study.

H. Schaefer, W. Miller, J. Bicerano, 1983 .

Theoretical characterization of the disilaethynyl anion (Si2H

H. Schaefer, Y. Yamaguchi, Chaeho Pak, 2003 .

THE DISILAKETENYL RADICAL (HSISIO) IN ITS GROUND AND FIRST EXCITED ELECTRONIC STATES

Shawn T. Brown, H. Schaefer, Y. Yamaguchi, 1999 .

The silyl anion (SiH−3): Cubic/quartic force field and anharmonic contributions to the fundamental vibrational frequencies

H. Schaefer, Y. Yamaguchi, Yaoming Xie, 1991 .

The silyl anion (SiH−3): Harmonic vibrational frequencies and infrared intensities predicted at the SCF, CISD, and CCSD levels of theory with substantial basis sets

H. Schaefer, Yaoming Xie, M. Shen, 1990 .

Analytic energy third derivatives for open-shell self-consistent-field wavefunctions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1986 .

The attractive quartet potential energy surface for the CH(a 4.SIGMA.-) + CO reaction: a role for the a 4A'' state of the ketenyl radical in combustion?

H. Schaefer, K. Bayes, Ching‐Han Hu, 1993 .

The photodissociation of formaldehyde: Potential energy surface features

Henry F. Schaefer, John D. Goddard, H. Schaefer, 1979 .

The electron affinity of CF

H. Schaefer, Yaoming Xie, 1994 .

The fundamental vibrational frequencies of the silyl anion (SiH- 3)

H. Schaefer, M. Shen, 1992 .

A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

G. Scuseria, H. Schaefer, A. Scheiner, 1988 .

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of amm

G. Scuseria, H. Schaefer, Timothy J. Lee, 1987 .

A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates

H. Schaefer, Y. Yamaguchi, 1986 .

The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule

Henry F. Schaefer, Nicholas C. Handy, H. Schaefer, 1982 .

Analytic second derivatives in restricted Hartree–Fock theory. A method for high‐spin open‐shell molecular wave functions

H. Schaefer, Y. Yamaguchi, Paul Saxe, 1982 .

Gradient techniques for open‐shell restricted Hartree–Fock and multiconfiguration self‐consistent‐field methods

Henry F. Schaefer, Nicholas C. Handy, John D. Goddard, 1979 .

The infrared spectrum of cyclotetraoxygen, O4: A theoretical investigation employing the single and double excitation coupled cluster method

G. Scuseria, H. Schaefer, K. M. Dunn, 1990 .

Generalization of analytic energy third derivatives for the RHF closed‐shell wave function: Derivative energy and integral formalisms and the prediction of vibration–rotation interaction constants

H. Schaefer, Y. Yamaguchi, N. Handy, 1986 .

Analytic third derivatives for self‐consistent‐field wave functions

H. Schaefer, Y. Yamaguchi, J. F. Gaw, 1984 .

Nucleophilic Influences and Origin of the SN 2 Allylic Effect.

W. D. Allen, H. Schaefer, B. Galabov, 2018, Chemistry.

Analytic energy second derivatives for general correlated wavefunctions, including a solution of the first-order coupled-perturbed configuration-interaction equations

H. Schaefer, M. Hoffmann, Y. Yamaguchi, 1983 .

The dimers of carbon monoxide and carbon monosulfide. Chemically bound triplet electronic ground states

H. Schaefer, R. Haddon, G. P. Raine, 1983 .

Theoretical investigation of the electron affinity of CO2

H. Schaefer, K. Jordan, Y. Yoshioka, 1981 .

Radiative decay lifetimes of CH−2

H. Schaefer, N. Handy, Timothy J. Lee, 1987 .

The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2).

H. Schaefer, Y. Yamaguchi, J. Turney, 2010, Journal of Chemical Physics.

Molecular structure of the methyl anion CH - 3 . An investigation of the effects of electron correlation using the theory of self-consistent electron pairs (SCEP)

H. Schaefer, M. Hereld, R. Lucchese, 1999 .

The unimolecular dissociation of H2CO on the lowest triplet potential-energy surface

H. Schaefer, Y. Yamaguchi, S. Wesolowski, 1998 .

Equilibrium geometry of the HCCN triplet ground state: Carbene or allene? An open‐shell coupled cluster study including connected triple excitations

H. Schaefer, E. T. Seidl, 1992 .

Analytic second derivatives for Renner–Teller potential energy surfaces. Examples of the five distinct cases

H. Schaefer, Timothy J. Lee, D. Fox, 1984 .

In search of definitive signatures of the elusive NCCO radical.

Andrew C. Simmonett, W. D. Allen, Francesco A. Evangelista, 2007, The Journal of chemical physics.

Triplet electronic states of acetylene: cis and trans structures and energetics

Henry F. Schaefer, H. Schaefer, Ross W. Wetmore, 1978 .

THE RING AND SUPEROXIDE ISOMERS OF SO2

H. Schaefer, C. Kellogg, 1995 .

Vibrational frequencies of the HCCN molecule. A near degeneracy between bent cyanocarbene and linear allene-related geometries

H. Schaefer, L. Radom, J. Pople, 1983 .

Effects of electron correlation on the geometrical structure of cyanomethylene

H. Schaefer, M. Zandler, J. D. Goddard, 1979 .

Reaction paths for the dissociation ã 3A‘ CH2CO→X̃ 3B1 CH2 + X̃ 1Σ+ CO

W. D. Allen, H. Schaefer, 1988 .

Fragmentation surface of triplet ketene

W. D. Allen, H. Schaefer, B. Ma, 1998 .

An examination of the 2 1A1 states of formaldehyde and ketene including analytic configuration interaction energy first derivatives for singlet excited electronic states of the same symmetry as the ground state

W. D. Allen, H. Schaefer, 1987 .

Ab initio studies of the low-lying electronic states of ketene

W. D. Allen, H. Schaefer, 1986 .

Molecular clustering about a positive ion. Structures, energetics, and vibrational frequencies of the protonated hydrogen clusters H+3, H+5, H+7, and H+9

H. Schaefer, Y. Yamaguchi, J. F. Gaw, 1983 .

The extremely flat torsional potential energy surface of oxalyl chloride.

H. Schaefer, Sunghwan Kim, S. Wheeler, 2005, The Journal of chemical physics.

The reaction of methane with molecular oxygen: A semiquantitative estimate of the activation energy

H. Schaefer, T. Hamilton, 1989 .

Where to look for the electronic spectrum of hydrogen isocyanide, HNC

H. Schaefer, Y. Yamaguchi, W. D. Laidig, 1984 .

Role of different isomers of the H2CN+ ion in the formation of interstellar HCN and HNC

H. Schaefer, M. Conrad, 1978, Nature.

Toward the infrared spectroscopic observation of SiH+5: the silanium ion

H. Schaefer, Ching‐Han Hu, M. Shen, 1992 .

The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions.

H. Schaefer, Y. Yamaguchi, J. Turney, 2012, The Journal of chemical physics.

A laboratory and theoretical study of protonated carbon disulfide, HSCS+.

Jeremiah J. Wilke, H. Schaefer, P. Thaddeus, 2009, The Journal of chemical physics.

The structures, energies, vibrational, and rotational frequencies, and dissociation energy of GeH+5

H. Schaefer, P. Schreiner, P. Schleyer, 1994 .

Molecular structure and infrared spectrum of protonated nitrous oxide

H. Schaefer, Timothy J. Lee, J. Rice, 1986 .

Mechanisms of the Ethynyl Radical Reaction with Molecular Oxygen.

H. Schaefer, J. Turney, Michael C Bowman, 2018, The journal of physical chemistry. A.

Enthalpy of formation and anharmonic force field of diacetylene.

Andrew C. Simmonett, W. D. Allen, H. Schaefer, 2009, The Journal of chemical physics.

The dissociation mechanism of triplet formaldehyde

H. Schaefer, Y. Yamaguchi, B. Yates, 1990 .

Analytic evaluation and basis set dependence of intensities of infrared spectra

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

Canonical orbital energy derivative studies of the C2H2 and H2CO ground state potential energy hypersurfaces

H. Schaefer, Y. Yamaguchi, G. Frenking, 1994 .

The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO

Henry F. Schaefer, Gustavo E. Scuseria, G. Scuseria, 1989 .

The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene

W. D. Allen, H. Schaefer, Timothy J. Lee, 1987 .

Abinitio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

H. Schaefer, M. Frisch, J. Binkley, 1984 .

Features of the H2CO potential energy hypersurface pertinent to formaldehyde photodissociation

Henry F. Schaefer, John D. Goddard, H. Schaefer, 1981 .

A systematic theoretical study of harmonic vibrational frequencies: The ammonium ion NH4+ and other simple molecules

Henry F. Schaefer, H. Schaefer, Y. Yamaguchi, 1980 .

Substituent effects on the aromaticity of benzene-An approach based on interaction coordinates.

H. Schaefer, S. Manogaran, Dhivya Manogaran, 2019, The Journal of chemical physics.

Tetradehydrobenzenes: Singlet−Triplet Energy Separations and Vibrational Frequencies

Paul von Ragué Schleyer, Henry F. Schaefer, Holger F. Bettinger, 1999 .

Absence of an energetically viable pathway for triplet 1,2 hydrogen shifts. A theoretical study of the vinylidene-acetylene isomerization

H. Schaefer, M. Conrad, 1978 .

The anomalous behavior of the Zeeman anticrossing spectra of Ã 1Au acetylene: Theoretical considerations

H. Schaefer, Y. Yamaguchi, C. Sherrill, 1996 .

Isomerization reactions on the lowest potential energy hypersurface of triplet vinylidene and triplet acetylene

Henry F. Schaefer, George Vacek, H. Schaefer, 1993 .

Formylmethylene: the triplet ground state and the lowest singlet state.

H. Schaefer, Jun Guan, Hui-dong Li, 2013, The journal of physical chemistry. A.

Metaphosphate and tris(methylene)metaphosphate [P(CH2)3-] anions. Do they have three double bonds to phosphorus?

H. Schaefer, J. Rice, A. Streitwieser, 1987 .

An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations

Curtis L. Janssen, Henry F. Schaefer, Gustavo E. Scuseria, 1988 .

Cyclopentadienylideneketene: theoretical consideration of an infrared spectrum frequently mistaken for that of benzyne

H. Schaefer, A. Scheiner, 1992 .

The infrared spectrum of trimethylenemethane. Predictions of in-plane vibrational frequencies from correlated wave functions

H. Schaefer, Yaoming Xie, Charles P. Blahous, 1990 .

Isomerization of PO3-.(H2O)n clusters to H2PO4-.(H2O)n-1: transition states and barrier heights

H. Schaefer, B. Ma, P. Schleyer, 1993 .

Aquated metaphosphate (PO3-.cntdot.(H2O)n) clusters. Molecular anion structures, energetics, and vibrational frequencies

H. Schaefer, B. Ma, Yaoming Xie, 1993 .

Interatomic correlation energy and the van der Waals attraction between two helium atoms

H. Schaefer, D. McLaughlin, 1971 .

Editorial for Bartlett special issue

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2005 .

Theoretical Support for the Assignment of X-ogen to the HCO+ Molecular Ion

P. K. Pearson, H. Schaefer, Bowen Liu, 1973 .

Hydrogen bonding between the water molecule and the hydroxyl radical (H2O.HO) : the global minimum

H. Schaefer, Yaoming Xie, 1993 .

Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅OH): The 2A‘ and 2A’ minima

H. Schaefer, Jee Hwan Jang, Yaoming Xie, 1991 .

Vinylidene: Potential energy surface and unimolecular reaction dynamics

T. Carrington, H. Schaefer, W. Miller, 1984 .

An energetically low‐lying silacyclopropyne isomer of SiC2

H. Schaefer, R. S. Grev, 1984 .

The UV/VIS and IR absorption spectra of benzocyclopropenone in solid argon at 12 K

H. Schaefer, A. Schweig, Yaoming Xie, 1992 .

Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

H. Schaefer, M. Frisch, J. Binkley, 1986 .

The malonaldehyde equilibrium geometry: A major structural shift due to the effects of electron correlation

Henry F. Schaefer, Michael J. Frisch, Andrew C. Scheiner, 1985 .

Protonated carbonyl sulfide: prospects for the spectroscopic observation of the elusive HSCO+ isomer.

H. Schaefer, Y. Yamaguchi, S. Wheeler, 2006, The Journal of chemical physics.

Theoretical study of the structure and spectroscopic characteristics of protonated carbon dioxide

H. Schaefer, M. Frisch, J. Binkley, 1985 .

In pursuit of the ab initio limit for conformational energy prototypes

Henry F. Schaefer, Wesley D. Allen, Attila G. Császár, 1998 .

Interpretation of excited state Hartree–Fock analytic derivative anomalies for NO2 and HCO2 using the molecular orbital Hessian

H. Schaefer, Y. Yamaguchi, I. Alberts, 1991 .

Vibrational frequencies of the HF dimer from the coupled cluster method including all single and double excitations plus perturbative connected triple excitations

H. Schaefer, Y. Yamaguchi, K. Morihashi, 1995 .

Interaction potential between two rigid HF molecules

C. Bender, H. Schaefer, D. Yarkony, 1974 .

Triplet states of cyclopropenylidene and its isomers.

H. Schaefer, Y. Yamaguchi, Qian-shu Li, 2010, The Journal of chemical physics.

Methylsilylene, silaethylene, and silylmethylene: energies, structures, and unimolecular reactivities

H. Schaefer, Y. Yoshioka, J. D. Goddard, 1980 .

Analytic gradients from correlated wave functions via the two‐particle density matrix and the unitary group approach

Bernard R. Brooks, Henry F. Schaefer, John D. Goddard, 1980 .

Low-lying quartet electronic states of nitrogen dioxide.

H. Schaefer, Y. Yamaguchi, P. Bera, 2007, The Journal of chemical physics.

Potential energy surface for the Li+HF. -->. LiF+H reaction

Henry F. Schaefer, H. Schaefer, Maynard M. L. Chen, 1980 .

Potential Curves for the Valence‐Excited States of Silicon Monoxide. A Theoretical Study

H. Schaefer, T. G. Heil, 1972 .

Geometries of the excited electronic states of HCN

G. Schwenzer, C. Bender, H. Schaefer, 1974 .

Some features of the potential energy surfaces for the F++H2 ion–molecule reaction

H. Schaefer, B. Mahan, S. Ungemach, 1978 .

ALUMINUM MONOCARBONYL AND ALUMINUM ISOCARBONYL

T. Crawford, H. Schaefer, S. Wesolowski, 1996 .

Geometrical structures and vibrational frequencies of the energetically low‐lying isomers of SiC3

H. Schaefer, I. Alberts, R. S. Grev, 1990 .

Near 0 eV electrons attach to nucleotides.

Jiande Gu, Yaoming Xie, Henry F Schaefer, 2006, Journal of the American Chemical Society.

Glycosidic bond cleavage of pyrimidine nucleosides by low-energy electrons: a theoretical rationale.

Jiande Gu, Yaoming Xie, Henry F Schaefer, 2005, Journal of the American Chemical Society.

Correlation diagram for He + He → Be

H. Schaefer, D. Yarkony, 1974 .

Vinylidene: The final chapter

H. Schaefer, T. Hamilton, Mary M. Gallo, 1990 .

Vinylidene radical cation: a sizable barrier to unimolecular rearrangement to the acetylene radical cation

H. Schaefer, T. Hamilton, 1989 .

The infrared spectrum of difluorovinylidene, F2C=C:

H. Schaefer, Mary M. Gallo, 1990 .

A possible role for triplet H2CN+ isomers in the formation of HCN and HNC in interstellar clouds

H. Schaefer, T. Allen, J. D. Goddard, 1980 .

ABSENCE OF AN ENERGETICALLY VIABLE PATHWAY FOR TRIPLET 1,2 HYDROGEN SHIFTS. A THEORETICAL STUDY OF THE VINYLIDENE‐ACETYLENE ISOMERIZATION

H. Schaefer, M. Conrad, 1979 .

Linear Symmetric H4

C. Bender, H. Schaefer, 1972 .

Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+).

Alexander Yu Sokolov, Henry F Schaefer, Werner Kutzelnigg, 2014, The Journal of chemical physics.

Dipole-supported states. A very low lying excited state of acetaldehyde enolate anion

H. Schaefer, P. Hiberty, J. I. Brauman, 1980 .

The singlet–triplet separation in dichlorocarbene: A surprising difference between theory and experiment

H. Schaefer, C. Barden, 2000 .

The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods

G. Scuseria, H. Schaefer, 1989 .

On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde

Henry F. Schaefer, Rollin A. King, Wesley D. Allen, 2000 .

Diatomic sulfur: Low lying bound molecular electronic states of S2

W. C. Swope, H. Schaefer, Yuan‐Pern Lee, 1979 .

Infrared intensities of H3O+, H2DO+, HD2O+, and D3O+

H. Schaefer, M. Colvin, M. Dupuis, 1983 .

Infrared spectrum of F.hivin..cntdot.H2O

H. Schaefer, Timothy J. Lee, B. Yates, 1988 .

Concerning zero‐point vibrational energy corrections to electronic energies

Curtis L. Janssen, Henry F. Schaefer, H. Schaefer, 1991 .

Confirmation of the discrepancy between theory and experiment for the B̃1A″ state of HCN

G. Schwenzer, C. Bender, H. Schaefer, 1975 .

HNC molecule in interstellar space. Some pertinent theoretical calculations

P. K. Pearson, H. Schaefer, B. Roos, 1973 .

On the H+F2→HF+F reaction. An ab initio potential energy surface

Henry F. Schaefer, Charles F. Bender, P. K. Pearson, 1973 .

Naked organosulfur clusters: The infrared spectrum of the C2S molecule

H. Schaefer, Yaoming Xie, 1992 .

RING OPENING OF SUBSTITUTED CYCLOPROPYLIDENES TO CYCLIC ALLENES

H. Schaefer, P. Schreiner, P. Schleyer, 1997 .

The arsenic clusters Asn (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities

Yi Zhao, Wenguo Xu, Qian-Shu Li, 2004, J. Comput. Chem..

An ab initio study of the vibrational spectrum of bicyclo[1.1.0]but-1(3)-ene

W. D. Allen, L. J. Schaad, H. Schaefer, 1987 .

The ground state of Si3, two near degenerate isomers

H. Schaefer, R. S. Grev, 1985 .

The 3d Rydberg (3A2) electronic state observed by Herzberg and Shoosmith for methylene

H. Schaefer, Y. Yamaguchi, 1997 .

The 3A2, 1A2, 3B2, and 1B2 electronic states of CH2: Small bond angle states

H. Schaefer, Y. Yamaguchi, 1997 .

The X̃ 3B1, ã 1A1, b̃ 1B1, and c̃ 1A1 Electronic States of CH2

Henry F. Schaefer, H. Schaefer, Y. Yamaguchi, 1996 .

The exothermic HCl + OH·(H2O) reaction: removal of the HCl + OH barrier by a single water molecule.

Henry F. Schaefer, Yaoming Xie, H. Schaefer, 2014, The Journal of chemical physics.

Communication: Some critical features of the potential energy surface for the Cl + H2O → HCl + OH forward and reverse reactions.

H. Schaefer, Yaoming Xie, Meiling Zhang, 2013, The Journal of chemical physics.

Establishment of the C(2)H(5)+O(2) reaction mechanism: a combustion archetype.

Jeremiah J. Wilke, W. D. Allen, H. Schaefer, 2008, The Journal of chemical physics.

Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers.

W. D. Allen, H. Schaefer, M. Schuurman, 2004, The Journal of chemical physics.

The C2H5 + O2 Reaction Mechanism: High-Level ab Initio Characterizations

Henry F. Schaefer, H. Schaefer, Jonathan C. Rienstra-Kiracofe, 2000 .

Mechanism of the C2H5+O2 reaction

W. D. Allen, H. Schaefer, Yaoming Xie, 1997 .

A systematic theoretical study of the harmonic vibrational frequencies for polyatomic molecules: The single, double, and perturbative triple excitation coupled‐cluster [CCSD(T)] method

H. Schaefer, G. Vacek, Bradley J. Deleeuw, 1993 .

Fragmentation path for hydrogen atom dissociation from methoxy radical

W. D. Allen, H. Schaefer, N. Petraco, 2002 .

Metaphosphate and Tris(methylene)metaphosphate (P(CH2)‐ 3) Anions. Do They Have Three Double Bonds to Phosphorus?

H. Schaefer, J. Rice, A. Streitwieser, 1987 .

Some characteristics of the intravalence triplet–triplet electronic transition in HCN

H. Schaefer, W. D. Laidig, 1980 .

Molecular structure of the chlorine difluoride and chlorine tetrafluoride radicals. A theoretical study

H. Schaefer, S. Ungemach, 1976 .

Some properties of H$sub 2$CN$sup +$: A potentially important interstellar species

P. K. Pearson, H. Schaefer, 1974 .

The Beryllium tetramer: profiling an elusive molecule.

Jeremiah J. Wilke, Andrew C. Simmonett, H. Schaefer, 2011, The Journal of chemical physics.

ClF2: Structure and infrared spectra of a weakly bound triatomic molecule

H. Schaefer, John Morrison Galbraith, G. Vacek, 1993 .

The electronic spectrum of NS2 : Low‐lying quartet states

H. Schaefer, Y. Yamaguchi, I. Alberts, 1991 .

The electronic spectra of SNS. Low‐lying doublet states

H. Schaefer, Y. Yamaguchi, I. Alberts, 1990 .

Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory

H. Schaefer, M. Vincent, Y. Yamaguchi, 1982 .

THE GAS PHASE STRUCTURE OF TRANSITION METAL DIHYDRIDES

H. Schaefer, J. Demuynck, 1980 .

Interaction Potential between Ground State Helium Atom and the B 1Σu+ State of the Hydrogen Molecule

C. Bender, H. Schaefer, D. Wallach, 1972 .

Glycine conformational analysis

Henry F. Schaefer, Ching-Han Hu, H. Schaefer, 1993 .

C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

Kevin B. Moore, H. Schaefer, C. Ochsenfeld, 2017, Journal of chemical theory and computation.

Three isomers of the nitrite ion

H. Schaefer, J. I. Brauman, L. M. Stephenson, 1974 .

Weak attraction between water and methane. [Water-methane model]

H. Schaefer, S. Ungemach, 1974 .

Can AlH5 exist

H. Schaefer, P. Schreiner, P. Schleyer, 1995 .

Abinitio prediction of the structure, harmonic vibrational frequencies, and dissociation energy of the H2–GeH+3–H2 cluster ion

H. Schaefer, P. Schleyer, J. Leszczynski, 1995 .

Negative Ion Thermochemistry: The Sulfur Fluorides SFn/SFn- (n = 1−7)

H. Schaefer, R. A. King, A. Galbraith, 1996 .

Theoretical Studies of the Potential Energy Surfaces and Compositions of the d-Aldo- and d-Ketohexoses

Norman L. Allinger, Henry F. Schaefer, Buyong Ma, 1998 .

The automated solution of second quantization equations with applications to the coupled cluster approach

Curtis L. Janssen, H. Schaefer, C. Janssen, 1991 .

Classical and nonclassical forms of the vinyl cation: A coupled cluster study

H. Schaefer, T. Hamilton, C. Liang, 1990 .

Molecular structures of the two most stable conformers of free glycine

Henry F. Schaefer, Wesley D. Allen, Attila G. Császár, 2007, J. Comput. Chem..

Proton affinities of lysine and histidine : a theoretical consideration of the discrepancy between experimental results from the kinetic and bracketing methods

H. Schaefer, I. Amster, A. Bliznyuk, 1993 .

The ethyl radical in superfluid helium nanodroplets: rovibrational spectroscopy and ab initio computations.

H. Schaefer, Jay Agarwal, P. Raston, 2013, The Journal of chemical physics.

The Structures, Energies, Vibrational, and Rotational Frequencies, and Dissociation Energy of GeH+ 5

H. Schaefer, P. Schreiner, P. Schleyer, 1994 .

Avoided intersection of potential energy surfaces: The (H+ + H2, H + H2+) system

C. Bender, H. Schaefer, R. K. Preston, 1973 .

The structures and vibrational frequencies of the NNO analogs NPO and PNO and their protonated forms

H. Schaefer, R. Davy, 1990 .

Structures, thermochemistry, and electron affinities of the disilicon fluorides, Si2F n /Si2F− n (n = 1–6)

H. Schaefer, Wenguo Xu, Qian-Shu Li, 2001 .

Structures, thermochemistry, and electron affinities of the germanium fluorides, GeFn/GeFn−(n=1–5)

Wenguo Xu, Henry F. Schaefer, Yaoming Xie, 1999 .

Equilibrium geometry of trimethylenemethane and the absence of an adjacent secondary minimum on the triplet potential energy surface

Diane M. Hood, H. Schaefer, R. Pitzer, 1978 .

Planar 3A2' - orthogonal 1B1 energy separation for trimethylenemethane

Diane M. Hood, H. Schaefer, R. Pitzer, 1978 .

Advancing the Search for Cyclopropenylidenecarbene, the Exocyclic Ring Isomer of Diacetylene

H. Schaefer, Y. Yamaguchi, Charlene L. Collins, 1992 .

Computational study of the aminolysis of esters. The reaction of methylformate with ammonia.

H. Schaefer, K. Morokuma, D. Musaev, 2003, The Journal of organic chemistry.

Structure and energetics of C2H4Br+: ethylenebromonium ion vs. bromoethyl cations

H. Schaefer, T. Hamilton, 1990 .

Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5

H. Schaefer, E. Jemmis, Yaoming Xie, 2005 .

CHARGE-TRANSFER COMPLEXES. AMMONIA-MOLECULAR FLUORINE, AMMONIA-MOLECULAR CHLORINE, AMMONIA-CHLORINE FLUORIDE, TRIMETHYLAMINE-MOLECULAR FLUORINE, TRIMETHYLAMINE-MOLECULAR CHLORINE, AND TRIMETHYLAMINE-CHLORINE FLUORIDE

H. Schaefer, R. Lucchese, 1976 .

Transition state vibrational analysis for the methyl isocyanide rearrangement, CH3NC .fwdarw. CH3CN

P. Pulay, H. Schaefer, Y. Yamaguchi, 1980 .

Some Features of the CH3NC→CH3CN Potential Surface

C. Bender, H. Schaefer, D. Liskow, 1972 .

Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis

H. Schaefer, C. Sherrill, M. Leininger, 1998 .

Full configuration interaction benchmarks for the states of methylene

H. Schaefer, Y. Yamaguchi, C. Sherrill, 1997 .

Silylidene (SiCH2) and its isomers: Anharmonic rovibrational analyses for silylidene, silaacetylene, and silavinylidene

Jeremiah J. Wilke, H. Schaefer, Y. Yamaguchi, 2012 .

Vibrational frequencies for silaacetylene and its silylidene and vinylidene isomers

H. Schaefer, M. Hoffmann, Y. Yoshioka, 1983 .

BeCH2: the simplest metal carbene. High levels of theory.

H. Schaefer, Y. Yamaguchi, A. Sokolov, 2013, The journal of physical chemistry. A.

Concerted non-least-motion pathway for the singlet methylene insertion reaction CH/sub 2/(/sup 1/A/sub 1/) + H/sub 2/. -->. CH/sub 4/

C. Bender, H. Schaefer, K. Haber, 1977 .

The effects of triple and quadruple excitations in configuration interaction procedures for the quantum mechanical prediction of molecular properties

H. Schaefer, Y. Yamaguchi, Timothy J. Lee, 1988 .

Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects

H. Schaefer, N. Handy, Paul Saxe, 1981 .

Do the vinyl isomers of C2H2Cl+ and C2H2Br+ exist ?

H. Schaefer, T. Hamilton, 1991 .

The silaformyl radical HSiO and its energetically lower‐lying isomer SiOH

H. Schaefer, G. Frenking, 1985 .

Anharmonic vibrational analyses for the 1-silacyclopropenylidene molecule and its three isomers

Jeremiah J. Wilke, Andrew C. Simmonett, H. Schaefer, 2012 .

Anharmonic rovibrational analysis for disilacyclopropenylidene (Si2CH2).

Jeremiah J. Wilke, H. Schaefer, Y. Yamaguchi, 2011, The Journal of chemical physics.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Xiao Wang, Daniel G A Smith, Lori A Burns, 2017, Journal of chemical theory and computation.

Toward the observation of silanone (H2SiO) and hydroxysilylene (HSiOH) via microwave spectroscopy

H. Schaefer, B. Ma, 1994 .

Isomerization of PO- 3×(H2O)n Clusters to H2PO- 4×(H2O)n-1: Transition States and Barrier Heights

H. Schaefer, B. Ma, P. Schleyer, 1994 .

PO‐ 3×(H2O)n Clusters. Molecular Anion Structures, Energetics, and Vibrational Frequencies.

H. Schaefer, B. Ma, M. Shen, 1993 .

σ Bond activation through tunneling: formation of the boron hydride cations BHn(+) (n = 2, 4, 6).

W. D. Allen, H. Schaefer, Jay Agarwal, 2016, Physical chemistry chemical physics : PCCP.

A theoretical approach to the single-source precursor concept: quantum chemical modeling of gas-phase reactions

H. Schaefer, H. Bettinger, A. Timoshkin, 2001 .

Predicting reactivities of organic molecules. Theoretical and experimental studies on the aminolysis of phenyl acetates.

Boris Galabov, Boriana Hadjieva, Henry F Schaefer, 2008, The journal of physical chemistry. A.

3Σ− and 3Π states of GeC and GeSi: The problematic dissociation energy of GeC

H. Schaefer, Y. Yamaguchi, L. Sari, 2003 .

An L-shaped equilibrium geometry for germanium dicarbide (GeC2)? Interesting effects of zero-point vibration, scalar relativity, and core–valence correlation

H. Schaefer, Y. Yamaguchi, K. Peterson, 2002 .

Silaketene: A product of the reaction between silylene and carbon monoxide?

H. Schaefer, T. Hamilton, 1989 .

The ν5 vibrational frequency of the vinyl radical: Conflict between theory and experiment

H. Schaefer, Kurt W. Sattelmeyer, 2002 .

A high level theoretical investigation of the cyclic hydrogen fluoride trimer

Gregory S. Tschumper, H. Schaefer, Y. Yamaguchi, 1997 .

The weakly bound dinitrogen tetroxide molecule: High level single reference wavefunctions are good enough

T. Crawford, H. Schaefer, S. Wesolowski, 1997 .

The long range intermolecular potential of H2-H2

P. Kollman, C. Bender, H. Schaefer, 1972 .

Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

H. Schaefer, P. Siegbahn, 1975 .

The lowest triplet electronic states of polyacenes and perfluoropolyacenes

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2007 .

The photohydration of N-alkylpyridinium salts: theory and experiment.

H. Schaefer, H. Lüthi, U. Burger, 2001, Chemistry.

Hydrogen Abstraction Reaction H2Se + OH → H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions.

H. Schaefer, Xiang-Rong Chen, Yaoming Xie, 2019, Inorganic chemistry.

The Symmetric Exchange Reaction OH + H2O → H2O + OH: Convergent Quantum Mechanical Predictions.

H. Schaefer, Yaoming Xie, Guoliang Li, 2016, The journal of physical chemistry. A.

The ClO4 radical: Experiment versus theory

Henry F. Schaefer, H. Schaefer, Timothy J. Van Huis, 1997 .

Guanine nucleotides: base-centered and phosphate-centered valence-bound radical anions in aqueous solution.

H. Schaefer, Jiande Gu, Yaoming Xie, 2010, The journal of physical chemistry. B.

The syn rotational barrier in butane

Brian F. Yates, Norman L. Allinger, Henry F. Schaefer, 1990 .

Hydrogen-bonded double-proton transfer in five guanine-cytosine base pairs after hydrogen atom addition.

H. Schaefer, H. Schaefer, Simin Gao, 2012, The journal of physical chemistry. B.

Water dimer radical cation: structures, vibrational frequencies, and energetics.

Andrew C. Simmonett, Francesco A. Evangelista, H. Schaefer, 2009, The journal of physical chemistry. A.

PROPOSED INTERMEDIATES IN THE TAUTOMERIZATION OF BENZOFURAZAN 1-OXIDE

H. Schaefer, J. Fowler, Morgan Ponder, 1994 .

Approaching the Hartree-Fock limit for organotransition metal complexes

H. Schaefer, 1981 .

Infrared laser spectroscopy of the CH3OO radical formed from the reaction of CH3 and O2 within a helium nanodroplet.

A. M. Morrison, H. Schaefer, Jay Agarwal, 2012, The journal of physical chemistry. A.

Chemistry as a function of the fine-structure constant and the electron-proton mass ratio

W. D. Allen, H. Schaefer, R. A. King, 2010 .

Exploring mechanisms of a tropospheric archetype: CH3O2 + NO.

H. Schaefer, Jay Agarwal, Andrew M. Launder, 2015, The Journal of chemical physics.

Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction

Henry F. Schaefer, Yaoming Xie, H. Schaefer, 2014, Theoretical Chemistry Accounts.

Structures and transition states of Ge2CH2.

H. Schaefer, Y. Yamaguchi, A. Sokolov, 2013, The journal of physical chemistry. A.

ATOMIC HYPERFINE STRUCTURE. I. POLARIZATION WAVE FUNCTIONS FOR THE GROUND STATES OF B, C, N, O, AND F.

H. Schaefer, F. Harris, R. Klemm, 1968 .

On the evaluation of analytic energy derivatives for correlated wave functions

Henry F. Schaefer, Nicholas C. Handy, H. Schaefer, 1984 .

The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions

G. Scuseria, H. Schaefer, 1987 .

Multiconfiguration Wavefunctions for the Water Molecule

C. Bender, H. Schaefer, 1971 .

The torsional conformations of butane: Definitive energetics from ab initio methods

Justin T. Fermann, Norman L. Allinger, Henry F. Schaefer, 1997 .

The reaction of alkyl hydropersulfides (RSSH, R = CH3 and tBu) with H2S in the gas phase and in aqueous solution.

H. Schaefer, Yundong Wu, J. Fukuto, 2019, Physical chemistry chemical physics : PCCP.

Can density cumulant functional theory describe static correlation effects?

Alexander Yu Sokolov, Henry F Schaefer, H. Schaefer, 2015, Journal of chemical theory and computation.

Density cumulant functional theory: first implementation and benchmark results for the DCFT-06 model.

Jeremiah J. Wilke, Andrew C. Simmonett, Werner Kutzelnigg, 2010, The Journal of chemical physics.

Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application.

H. Schaefer, U. Bozkaya, 2012, The Journal of chemical physics.

Perturbative triples corrections in state-specific multireference coupled cluster theory.

Francesco A Evangelista, Jürgen Gauss, Henry F Schaefer, 2010, The Journal of chemical physics.

Ab Initio Calculations on 62 Low‐Lying States of the O2 Molecule

H. Schaefer, F. Harris, 1968 .

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.

Uğur Bozkaya, Justin M Turney, C David Sherrill, 2011, The Journal of chemical physics.

Is F3+ viable? A high-level ab initio comparison of F3+ and Cl3+

Edward F. Valeev, Hozefa M. Botee, H. Schaefer, 1998 .

A new spin-restricted triple excitation correction for coupled cluster theory

T. Daniel Crawford, Henry F. Schaefer, T. Crawford, 1997 .

Quantum Chemical Methods for Massively Parallel Computers

Henry F. Schaefer, Michael E. Colvin, Robert A. Whiteside, 1990 .

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

Julia E. Rice, Henry F. Schaefer, Gustavo E. Scuseria, 1987 .

Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method

Henry F. Schaefer, Gustavo E. Scuseria, G. Scuseria, 1986 .

Electrophilic Aromatic Substitution: New Insights into an Old Class of Reactions.

H. Schaefer, P. Schleyer, B. Galabov, 2016, Accounts of chemical research.

An Experimentally Established Key Intermediate in Benzene Nitration with Mixed Acid.

H. Schaefer, P. Schleyer, B. Galabov, 2015, Angewandte Chemie.

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.

Justin Z. Gong, W. D. Allen, D. Matthews, 2018, Journal of chemical theory and computation.

The low-lying electronic excited states of NiCO.

H. Schaefer, Y. Yamaguchi, A. Paul, 2004, The Journal of chemical physics.

N (1Ag), T (3B1u), and V (1B1u) states of vertical ethylene

B. Brooks, H. Schaefer, 1978 .

Analytic Derivative Methods in Molecular Electronic Structure Theory: A New Dimension to Quantum Chemistry and its Applications to Spectroscopy

Henry F. Schaefer, H. Schaefer, Y. Yamaguchi, 2011 .

Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC2) barrier to linearity

W. D. Allen, H. Schaefer, J. Kenny, 2003 .

Coupled-cluster vibrational frequencies for open, ring and superoxide sulfur dioxide

H. Schaefer, C. Kellogg, 1997 .

New Directions for the Loop-Driven Graphical Unitary Group Approach: Analytic Gradients and an MCSCF Procedure

B. Brooks, H. Schaefer, Paul Saxe, 1981 .

BERKELEY: An “open ended” Configuration Interaction (CI) program designed for minicomputers

Henry F. Schaefer, Bernard R. Brooks, Robert R. Lucchese, 1978 .

Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory

H. Schaefer, J. Turney, J. M. Turney, 2022, Journal of chemical theory and computation.

The water trimer reaction OH + (H2O)3 → (H2O)2OH + H2O.

H. Schaefer, Yaoming Xie, Jared D Weidman, 2020, Physical chemistry chemical physics : PCCP.

Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit.

Arianna H. Kazez, W. D. Allen, H. Schaefer, 2019, The Journal of chemical physics.

Ethyl + O2 in Helium Nanodroplets: Infrared Spectroscopy of the Ethylperoxy Radical.

H. Schaefer, G. Douberly, Christopher P. Moradi, 2019, The journal of physical chemistry. A.

Cyclobutyne: Minimum or Transition State?

H. Schaefer, Zhi-Cheng Sun, 2019, The Journal of organic chemistry.

Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H-H···F-M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis.

Kevin B. Moore, H. Schaefer, K. Peterson, 2018, Journal of chemical theory and computation.

Astrophysical sulfur in diffuse and dark clouds: The fundamental vibrational frequencies and spectroscopic constants of hydrogen sulfide cation (H2S+)

H. Schaefer, Timothy J. Lee, Xinchuan Huang, 2018, Monthly Notices of the Royal Astronomical Society.

Quantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates.

H. Schaefer, S. Manogaran, Dhivya Manogaran, 2018, The journal of physical chemistry. A.

Communication: The Al + CO2 → AlO + CO reaction: Experiment vs. theory.

Kevin B. Moore, H. Schaefer, Zhi-Cheng Sun, 2017, The Journal of chemical physics.

Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory.

H. Schaefer, Jay Agarwal, J. Turney, 2017, Physical chemistry chemical physics : PCCP.

The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction

Hui Wang, Guoliang Li, Qian-Shu Li, 2016, J. Comput. Chem..

From gas-phase to liquid-water chemical reactions: the fluorine atom plus water trimer system.

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2015, Angewandte Chemie.

Toward Understanding the Decomposition of Carbonyl Diazide (N3)2C═O and Formation of Diazirinone cycl-N2CO: Experiment and Computations.

Brian J. Esselman, H. Schaefer, R. McMahon, 2015, The journal of physical chemistry. A.

Characterization of the HSiN_HNSi system in its electronic ground state.

Frank C. Pickard, H. Schaefer, Y. Yamaguchi, 2009, The Journal of chemical physics.

Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses

Matthew L. Leininger, Martin Quack, Henry F. Schaefer, 2002 .

Coupling term derivation and general implementation of state-specific multireference coupled cluster theories.

Francesco A Evangelista, Henry F Schaefer, W. D. Allen, 2007, The Journal of chemical physics.

X̃3B1, ã1A1, b̃1B1, and c̃1Electronic States of

H. Schaefer, Y. Yamaguchi, C. Sherrill, 1998 .

Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory

H. Schaefer, 1984 .

Analytic gradients for the state-specific multireference coupled cluster singles and doubles model.

Francesco A Evangelista, Jürgen Gauss, Henry F Schaefer, 2009, The Journal of chemical physics.

Spin-Restriction in Explicitly Correlated Coupled Cluster Theory: The Z-Averaged CCSD(2)R12 Approach.

Jeremiah J. Wilke, H. Schaefer, 2011, Journal of chemical theory and computation.

Ordering of the O-O stretching vibrational frequencies in ozone

Henry F. Schaefer, Gustavo E. Scuseria, Andrew C. Scheiner, 1989 .

Can oxywater be made

H. Schaefer, Yaoming Xie, H. Huang, 1996 .

Oxywater (water oxide): new evidence for the existence of a structural isomer of hydrogen peroxide

H. Schaefer, T. Hamilton, C. Meredith, 1992 .

Is the oxywater radical cation more stable than neutral oxywater

W. D. Allen, H. Schaefer, Y. Yamaguchi, 1996 .

Natural orbitals from single and double excitation configuration interaction wave functions: their use in second‐order configuration interaction and wave functions incorporating limited triple and quadruple excitations

H. Schaefer, R. S. Grev, 1992 .

Resolution of a long-standing problem in elemental sulfur chemistry: a theoretical study of tetrasulfur

H. Schaefer, C. Marsden, G. E. Quelch, 1990 .

Scratching the surface of the water dication

H. Schaefer, Y. Yamaguchi, S. Wesolowski, 1999 .

Transition structures for the interchange of hydrogen atoms within the water dimer

Brian J. Smith, H. Schaefer, L. Radom, 1990 .

Characterization of the t-Butyl Radical and Its Elusive Anion.

Andrew C. Simmonett, H. Schaefer, A. Sokolov, 2012, Journal of chemical theory and computation.

Methylcarbene: The Singlet-Triplet Energy Separation

H. Schaefer, Mary M. Gallo, 1992 .

Structural isomerization of cyclopropane: a new mechanism through propylidene

H. Schaefer, P. Schleyer, H. Bettinger, 1999 .

Face-fused dicubane (C12H8) and its dicubene isomer : achievable synthetic targets ?

H. Schaefer, E. T. Seidl, 1991 .

Secondary deuterium kinetic isotope effects on the isomerization of the trimethylene diradical to cyclopropane

H. Schaefer, Y. Yamaguchi, J. Baldwin, 1996 .

THERMAL STEREOMUTATIONS OF CYCLOPROPANE AND OF ISOTOPICALLY LABELED CYCLOPROPANES ASSESSED THROUGH AB INITIO COMPUTATIONAL METHODS AND KINETIC ISOTOPE EFFECT CALCULATIONS

H. Schaefer, Y. Yamaguchi, J. Baldwin, 1994 .

Dimethylcarbene: A Singlet Ground State?

H. Schaefer, Y. Yamaguchi, Seung‐Joon Kim, 1995 .

Delocalizations in sigma-radical cations: the intriguing structures of ionized [n]rotanes.

H. Schaefer, P. Schreiner, A. de Meijere, 2003, Organic Letters.

Fluorine peroxide (FOOF): A continuing problem for normally reliable theoretical methods

H. Schaefer, D. A. Clabo, D. Clabo, 1987 .

Resolution of a Long-Standing Problem in Elemental Sulfur Chemistry: A Theoretical Study of Tetrasulfur.

H. Schaefer, C. Marsden, G. E. Quelch, 2010 .

Structures, Bonding, and Energetics of Potential Triatomic Circumstellar Molecules Containing Group 15 and 16 Elements.

H. Schaefer, Jay Agarwal, Walter E Turner, 2015, The journal of physical chemistry. A.

F + (H2O)2 reaction: the second water removes the barrier.

Yaoming Xie, Henry F Schaefer, H. Schaefer, 2013, The journal of physical chemistry. A.

Analyses of the ScO− and ScO2− photoelectron spectra

Henry F. Schaefer, Rollin A. King, H. Schaefer, 2000 .

The hydroperoxyl radical dimer: Triplet ring or singlet string?

Gregory S. Tschumper, H. Schaefer, B. C. Hoffman, 1997 .

1,3,5-Trisilabenzene: has it been synthesized?

H. Schaefer, G. Vacek, R. A. King, 1995 .

The search for the low‐lying states of the silicon carbide cluster cation Si2C+2

H. Schaefer, I. Ignatyev, 1995 .

Dodecahedral and smaller arsenic clusters: Asn, n=2, 4, 12, 20

H. Schaefer, M. Shen, 1994 .

Benchmark studies of electron correlation in six-electron systems

T. Crawford, H. Schaefer, C. Sherrill, 1994 .

The bending frequency δNS of dinitrogen sulfide (N2S): A theoretical analysis demonstrating the importance of Coriolis coupling terms

H. Schaefer, Y. Yamaguchi, Charlene L. Collins, 1993 .

Tungsten hexahydride (WH6) - An equilibrium geometry far from octahedral

H. Schaefer, H. Partridge, M. Shen, 1993 .

The silicon–carbon symmetric stretching fundamental ν1 of Si2C: Nonintuitive theoretical behavior

Evan E. Bolton, H. Schaefer, J. Fowler, 1992 .

Is there a transition state for the unimolecular dissociation of cyclotetraoxygen (O4)

H. Schaefer, E. T. Seidl, 1992 .

Simple mixed hydrides of boron, aluminum, and gallium: AlBH6, AlGaH6, and BGaH6

H. Schaefer, K. Lammertsma, B. Duke, 1991 .

Equilibrium structures and vibrational frequencies for diatomic molecules. An assessment of the CCSDT-1 method, incorporating coupled-cluster single, double, and linearized triple excitations

G. Scuseria, H. Schaefer, 1988 .

Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications

G. Scuseria, H. Schaefer, 1988 .

The optimization of molecular orbitals for coupled cluster wavefunctions

G. Scuseria, H. Schaefer, 1987 .

Mechanism of the photodissociation of s-tetrazine: a unimolecular triple dissociation

G. Scuseria, H. Schaefer, A. Scheiner, 1986 .

Twisted triplet ethylene: anharmonic frequencies and spectroscopic parameters for C2H4, C2D4, and (13)C2H4.

H. Schaefer, Jay Agarwal, Xiao Wang, 2014, The journal of physical chemistry. A.

Dimethyldisilyne: a fleetingly observed species incorporating a triple bond?

H. Schaefer, R. S. Grev, Brenda S. Thies, 1987 .

The Cis Monobridged Equilibrium Geometries of Si2H2, Ge2H2, Al2H2, and Ga2H2: A Fundamentally New Type of Molecular Structure

H. Schaefer, Y. Yamaguchi, R. S. Grev, 1993 .

Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.

H. Schaefer, Y. Yamaguchi, J. Ingels, 2006, The Journal of chemical physics.

Face-Fused Dicubane (C12H8) (I) and Its Dicubene Isomer (II): Achievable Synthetic Targets?

H. Schaefer, E. T. Seidl, 1991 .

The molecular structure and infrared and Raman spectra of SCCCS

H. Schaefer, Yaoming Xie, 1999 .

Dicyanocarbene. Triplet and singlet structures and energetics

H. Schaefer, R. Lucchese, 1976 .

SIGN OF THE DIPOLE MOMENT AND OTHER PROPERTIES OF METHYLSILANE

H. Schaefer, D. Liskow, 1972 .

Analytic Raman intensities from molecular electronic wave functions

H. Schaefer, M. Frisch, Y. Yamaguchi, 1986 .

Model study in chemisorption: molecular orbital cluster theory for atomic hydrogen on be(0001)

H. Schaefer, C. Bauschlicher, P. Bagus, 1978 .

The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH).

Nathan J. DeYonker, H. Schaefer, Y. Yamaguchi, 2005, The Journal of chemical physics.

A Hartree–Fock interaction potential between a rigid asymmetric top and a spherical atom: (H2CO,He)

W. A. Lester, H. Schaefer, B. Garrison, 1975 .

An assessment for the full coupled cluster method including all single, double, and triple excitations: The diatomic molecules LiH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2

G. Scuseria, H. Schaefer, T. Hamilton, 1990 .

F + H/sub 2/ potential energy surface: the ecstasy and the agony

H. Schaefer, 1985 .

Spin-orbit corrected potential energy surface features for the I ((2)P(3/2)) + H2O → HI + OH forward and reverse reactions.

H. Schaefer, Jiande Gu, Yaoming Xie, 2014, Physical chemistry chemical physics : PCCP.

NF5Viable or Not

H. Schaefer, P. Schleyer, H. Bettinger, 1998 .

Geometry and electronic structure of (CO)3NiCH2. A model transition-metal carbene

J. Wendoloski, H. Schaefer, M. Dupuis, 1981 .

The singlet electronic ground state isomers of dialuminum monoxide: AlOAl, AlAlO, and the transition state connecting them.

H. Schaefer, Y. Yamaguchi, J. M. Turney, 2005, The Journal of chemical physics.

Theoretical studies of metal-phosphate interactions: interaction of Li+, Na+, K+, Be++, Mg++, and Ca++ with H2PO4- and (CH3O)2PO2-: implications for nucleic acid solvation.

H. Schaefer, D. Marynick, 1975, Proceedings of the National Academy of Sciences of the United States of America.

Potential Energy Surface Including Electron Correlation for the Chemical F + H2 → FH + H I. Preliminary Surface

Henry F. Schaefer, Charles F. Bender, P. K. Pearson, 1972 .

The Electrophilic Reactions of Aliphatic Hydrocarbons: Substitution and Cleavage of Ethane by NO+

H. Schaefer, P. Schreiner, P. Schleyer, 1995 .

Mechanisms of electrophilic substitutions of aliphatic hydrocarbons: methane + nitrosonium cation

H. Schaefer, P. Schreiner, P. Schleyer, 1993 .

The inversion barrier in NF+⋅3

H. Schaefer, B. Yates, 1994 .

Streptococcal hyaluronate lyase reveals the presence of a structurally significant C-H⋅⋅⋅O hydrogen bond.

Kevin B. Moore, H. Schaefer, Angela N. Migues, 2014, Chemistry.

Mechanisms for CO production from CO2 using reduced rhenium tricarbonyl catalysts.

H. Schaefer, Jay Agarwal, E. Fujita, 2012, Journal of the American Chemical Society.

The titane molecule (TiH4): Equilibrium geometry, infrared and Raman spectra of the first spectroscopically characterized transition metal tetrahydride

H. Schaefer, G. E. Quelch, J. Thomas, 1992 .

The bismuth tetramer Bi4: the ν3 key to experimental observation.

H. Schaefer, K. Peterson, Preston R Hoobler, 2018, Physical chemistry chemical physics : PCCP.

Diborane(4) (B2H4): the boron hydride analog of ethylene

H. Schaefer, M. Vincent, 1981 .

Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)n, n=1–5

Youhei Suzuki, Henry F. Schaefer, Suyong Re, 1998 .

Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems.

Jürgen Gauss, Henry F. Schaefer, Andrew C. Simmonett, 2008, The Journal of chemical physics.

1-Germavinylidene (Ge═CH2), germyne (HGeCH), and 2-germavinylidene (H2Ge═C) molecules and isomerization reactions among them: anharmonic rovibrational analyses.

Jeremiah J. Wilke, Andrew C. Simmonett, H. Schaefer, 2012, The journal of physical chemistry. A.

Reaction Energetics for the Abstraction Process C2H3 + H2 → C2H4 + H

H. Schaefer, Jay Agarwal, J. M. Turney, 2011 .

The SiOH–HSiO system: A high level quantum mechanical study

H. Schaefer, Y. Yamaguchi, Yaoming Xie, 1996 .

The silaformyl radical HSiO and its SiOH isomer

H. Schaefer, Yaoming Xie, 1990 .

Electronic Splitting between the 2B1 and 2A1 States of the NH2 Radical

Henry F. Schaefer, Charles F. Bender, C. Bender, 1971 .

Hypervalency avoided: simple substituted BrF3 and BrF5 molecules. Structures, thermochemistry, and electron affinities of the bromine hydrogen fluorides HBrF2 and HBrF4.

H. Schaefer, Qian-shu Li, Yaoming Xie, 2004, Journal of the American Chemical Society.

Analytic configuration interaction gradient studies of SH4, sulfurane

H. Schaefer, Y. Yoshioka, J. D. Goddard, 1981 .

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald.

Andrew C Simmonett, Bernard R Brooks, Andrew C. Simmonett, 2014, The Journal of chemical physics.

Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical–Experimental Study

H. Schaefer, B. Rotavera, J. Turney, 2023, The journal of physical chemistry. A.

Alkali-Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

Kevin B. Moore, H. Schaefer, R. Hoffmann, 2017, The journal of physical chemistry. B.

Reaction of a fluorine atom with methanol: potential energy surface considerations.

H. Schaefer, Hao Feng, Katherine R Randall, 2015, The journal of physical chemistry. A.

Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrix.

Andrew C Simmonett, Alexander Yu Sokolov, Andrew C. Simmonett, 2013, The Journal of chemical physics.

Analytic gradients for density cumulant functional theory: the DCFT-06 model.

Andrew C Simmonett, Alexander Yu Sokolov, Jeremiah J. Wilke, 2012, The Journal of chemical physics.

Fundamental vibrational frequencies and spectroscopic constants for the methylperoxyl radical, CH3O2, and related isotopologues 13CH3OO, CH3 18O18O, and CD3OO

Andrew C. Simmonett, H. Schaefer, Jay Agarwal, 2012 .

The subtleties of explicitly correlated Z-averaged perturbation theory: choosing an R12 method for high-spin open-shell molecules.

Jeremiah J. Wilke, H. Schaefer, 2009, The Journal of chemical physics.

The low-lying electronic states of nickel cyanide and isocyanide: A theoretical investigation.

H. Schaefer, Y. Yamaguchi, K. Peterson, 2006, The Journal of chemical physics.

Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry

H. Schaefer, C. Barden, 2004 .

3-Ethynylcyclopropene: a highly suspicious crystal structure

H. Schaefer, P. Schleyer, Jason M. Gonzales, 1999 .

Counterfactual Quantum Chemistry of Water

W. D. Allen, H. Schaefer, 2010 .

The equilibrium geometry of F2 + in its ground electronic state. A simple example of the effects of symmetry breaking on an observable molecular property

H. Schaefer, L. Radom, R. Nobes, 1986 .

Parallel algorithms for quantum chemistry. I. Integral transformations on a hypercube multiprocessor

Henry F. Schaefer, Michael E. Colvin, J. Stephen Binkley, 1987 .

Highly Aromatic Planar all-cis-[10]Annulene Derivatives

Horst M. Sulzbach, H. Schaefer, P. Schleyer, 1996 .

A [10]Annulene isomer may be aromatic, after all

Henry F. Schaefer, Yaoming Xie, Haijun Jiao, 1995 .

The dodecahedral N20 molecule. Some theoretical predictions

H. Schaefer, A. Bliznyuk, M. Shen, 1992 .

Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach.

H. Schaefer, S. Manogaran, S. Pandey, 2017, The journal of physical chemistry. A.

Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde

H. Schaefer, N. Handy, Timothy J. Lee, 1988 .

Aspects of the Reaction Mechanism of Ethane Combustion. Conformations of the Ethylperoxy Radical

H. Schaefer, Mary M. Gallo, G. E. Quelch, 1992 .

Theoretical study of the H+O3?OH+O2? O+HO2 system

Henry F. Schaefer, Michel Dupuis, Lester, 1986 .

7Σ+ and 7Π states of manganese hydride

H. Schaefer, Paul S. Bagus, 1973 .

Analytic energy second derivatives for two-configuration self-consistent-field wave functions. Application to twisted ethylene and to the trimethylene diradical

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1983 .

Second-Order Perturbation Theory and Configuration Interaction Theory Applied to Medium-Sized Molecules: Cyclopropane, Ethylenimine, Ethylene Oxide, Fluoroethane, and Acetaldehyde.

H. Schaefer, N. Handy, Timothy J. Lee, 1988 .

Structures, Energetics and Vibrational Frequencies of Cyclopropyne

H. Schaefer, G. Fitzgerald, 1983 .

Investigation of XNO and XON (where X=Cl or Br) and their protonated isomers

H. Schaefer, C. Meredith, G. E. Quelch, 1992 .

Mechanism of the aminolysis of methyl benzoate: a computational study.

H. Schaefer, B. Galabov, S. Ilieva, 2005, The journal of physical chemistry. A.

Energy Difference between the Classical and the Nonclassical 2-Norbornyl Cation in Solution. A Combined ab Initio-Monte Carlo Aqueous Solution Study

H. Schaefer, W. L. Jorgensen, P. Schreiner, 1995 .

Assignment of the infrared spectra of the methanol trimer

Gregory S. Tschumper, H. Schaefer, Jason M. Gonzales, 1999 .

Potential energy surfaces for fluorine--hydrogen systems

C. Bender, H. Schaefer, 1977 .

Geometrical structure and vibrational frequencies of several electronic states of Si2C

H. Schaefer, R. S. Grev, 1985 .

Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene.

Tucker Carrington, Henry F Schaefer, T. Carrington, 2018, The Journal of chemical physics.

An accurate variational wave function for lithium hydride

H. Schaefer, N. Handy, P. Knowles, 1984 .

Downfield proton chemical shifts are not reliable aromaticity indicators.

W. D. Allen, H. Schaefer, P. Schleyer, 2005, Organic letters.

Rearrangements on the C6H6 Potential Energy Surface and the Topomerization of Benzene

H. Schaefer, P. Schreiner, P. Schleyer, 1998 .

Aspects of the reaction mechanism of ethane combustion. 2. Nature of the intramolecular hydrogen transfer

David Moncrieff, Henry F. Schaefer, Yaoming Xie, 1994 .

Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions

T. Daniel Crawford, Henry F. Schaefer, Nicholas C. Handy, 1997 .

Benchmarking the Electron Affinity of Uracil.

Henry F Schaefer, Jiande Gu, Yaoming Xie, 2014, Journal of chemical theory and computation.

PYROPHOSPHATE STRUCTURES AND REACTIONS : EVALUATION OF ELECTROSTATIC EFFECTS ON THE PYROPHOSPHATES WITH AND WITHOUT ALKALI CATIONS

H. Schaefer, B. Ma, C. Meredith, 1994 .

Ab initio SCF-MO study of cyclopentadienylberyllium hydride and of beryllocene

H. Schaefer, P. Schleyer, A. Streitwieser, 1978 .

Curve Crossing of the B 3Σu− and 3Π u States of O2 and Its Relation to Predissociation in the Schumann—Runge Bands

H. Schaefer, W. Miller, 1971 .

The ultraviolet spectrum of dimethylsilylene.

H. Schaefer, R. S. Grev, 1986, Journal of the American Chemical Society.

Ring, chain, and cluster compounds in the Cl-Ga-N-H system.

H. Schaefer, H. Bettinger, A. Timoshkin, 2002, Inorganic chemistry.

A peroxy isomer of nitrogen dioxide

C. Bender, H. Schaefer, J. Richardson, 1976 .

The least-motion insertion reaction methylene(1A1) + molecular hydrogen .fwdarw. methane. Theoretical study of a process forbidden by orbital symmetry

C. Bender, H. Schaefer, C. W. Bauschlicher, 1976 .

The UV Spectrum of Dimethylsilylene.

H. Schaefer, R. S. Grev, 1987 .

Exploring the boundary between aromatic and olefinic character: Bad news for second-order perturbation theory and density functional schemes

Horst M. Sulzbach, H. Schaefer, W. Klopper, 1996 .

[10]Annulene: The Wealth of Energetically Low-Lying Structural Isomers of the Same (CH)10 Connectivity

H. Schaefer, J. P. Bowen, Yaoming Xie, 1994 .

Gallium Clusters Gan (n = 1−6): Structures, Thermochemistry, and Electron Affinities

Wenguo Xu, Henry F. Schaefer, Yaoming Xie, 2004 .

High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems.

Francesco A Evangelista, Henry F Schaefer, W. D. Allen, 2006, The Journal of chemical physics.

Designing new Togni reagents by computation.

Henry F Schaefer, Yun-Dong Wu, Ying Chen, 2019, Chemical communications.

X(3)A(2), A (1)E, AND B (1)A(1) ELECTRONIC STATES OF METHYLNITRENE

H. Schaefer, D. Yarkony, S. Rothenberg, 1974 .

Relative Energies of Silaethylene and Methylsilylene

G. Scuseria, H. Schaefer, M. Gordon, 1988 .

Structures and energies of singlet silacyclopropenylidene and 14 higher lying C2SiH2 isomers.

H. Schaefer, G. Frenking, R. B. Remington, 1986, Journal of the American Chemical Society.

THE QUEST FOR A METAPHOSPHATE INTERMEDIATE. THE MECHANISMS FOR HYDROLYSIS OF PYROPHOSPHATES WITH AND WITHOUT CATALYSIS

H. Schaefer, B. Ma, C. Meredith, 1995 .

The cyclic, two‐hydrogen bond form of the HO2 dimer

H. Schaefer, G. Fitzgerald, 1984 .

Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations

Henry F. Schaefer, Mark A. Vincent, H. Schaefer, 1983 .

(G-H)*-C and G-(C-H)* radicals derived from the guanine.cytosine base pair cause DNA subunit lesions.

H. Schaefer, P. Bera, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Arbitrary-Order Derivatives of Quantum Chemical Methods via Automatic Differentiation.

H. Schaefer, J. M. Turney, A. S. Abbott, 2021, The journal of physical chemistry letters.

Vibrational frequencies and geometries for the open HF trimer

G. Scuseria, H. Schaefer, 1986 .

Diazasilene (SINN). A comparison of coupled cluster methods with experiment and local density functional methods

H. Schaefer, I. Ignatyev, 1992 .

Ge2H2: a germanium-containing molecule with a low-lying monobridged equilibrium geometry

H. Schaefer, E. Kapuy, Zoltán Palágyi, 1993 .

THE HYPERVALENT MOLECULES SULFURANE (SH4) AND PERSULFURANE (SH6)

G. Schwenzer, H. Schaefer, 1974 .

In search of triplet silylenes

H. Schaefer, P. Gaspar, R. S. Grev, 1991 .

Reducing and Reversing the Diphosphene-Diphosphinylidene Energy Separation.

H. Schaefer, S. Vogt-Geisse, 2012, Journal of chemical theory and computation.

Basis set dependence of ab initio geometry predictions for AB4 molecules

H. Schaefer, S. Ungemach, 1976 .

Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+

G. Scuseria, H. Schaefer, Timothy J. Lee, 1986 .

A multiconfiguration self‐consistent‐field formalism utilizing the two‐particle density matrix and the unitary group approach

Bernard R. Brooks, Henry F. Schaefer, B. Brooks, 1980 .

Concerning the interaction of atomic silver with a silicon monoxide ligand

H. Schaefer, R. S. Grev, G. E. Quelch, 1989 .

The treacherous potential energy hypersurface of AgSiO

H. Schaefer, K. Balasubramanian, R. Guo, 2003 .

Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules.

Zhen Hua Li, Zhi-Pan Liu, Wenning Wang, 2008, Journal of chemical theory and computation.

Theoretical studies of oxygen rings: Cyclotetraoxygen, O4

Henry F. Schaefer, Edward T. Seidl, H. Schaefer, 1988 .

The Experimental Vibrational Spectra, Vibrational Assignment, and Normal Coordinate Analysis of Thiirane‐h4 and ‐d4 and cis‐ and trans‐1,2‐Dideuteriothiirane: Ab initio Theoretical IR Spectra of Thiirane, Thiirene, and Isotopically Substituted Derivatives.

W. D. Allen, L. J. Schaad, H. Schaefer, 1986 .

On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies

Rigoberto Hernandez, Henry F. Schaefer, Edward F. Valeev, 2003 .

Structure and energetics of realistic carbynes: (carbohydroxy)carbyne (HOCOC.tplbond.)

H. Schaefer, Kwang S. Kim, S. So, 1982 .

When might silylenes behave more like carbenes

H. Schaefer, M. Colvin, J. Breulet, 1985 .

Theoretical studies of borylphosphine, its conjugate base, and the lithium salt of its conjugate base. The use of orbital kinetic energies to determine the origin of the driving force for changes in molecular geometry

H. Schaefer, A. Scheiner, T. Allen, 1990 .

Cyclopolysilanes: structure, strain, and the form of the singly occupied molecular orbital in their radical anions

H. Schaefer, R. S. Grev, 1987 .

Singlet–triplet energy separation for silaethylene

Diane M. Hood, H. Schaefer, 1978 .

EXTENSIVE CONFIGURATION INTERACTION STUDIES OF THE METHYLENE SINGLET-TRIPLET SEPARATION

H. Schaefer, R. Lucchese, 1977 .

Reassignment of the structure of silicon dicarbonyl based on theoretically predicted IR spectra

H. Schaefer, R. S. Grev, 1989 .

Conformers of Gaseous Cysteine.

Jeremiah J. Wilke, Jeremiah J Wilke, Henry F Schaefer, 2009, Journal of chemical theory and computation.

Diatomic molecule symmetry eigenfunctions by direct diagonalization

H. Schaefer, 1970 .

Construction and use of atomicL-S eigenfunctions

H. Schaefer, F. Harris, 1968 .

Comparison of multifidelity machine learning models for potential energy surfaces.

H. Schaefer, J. M. Turney, Stephen M. Goodlett, 2023, The Journal of chemical physics.

Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen → iron dative bonding

H. Schaefer, H. Schaefer, Hao Feng, 2012, Theoretical Chemistry Accounts.

Donor−Acceptor Sandwiches of Main-Group Elements

Henry F. Schaefer, H. Schaefer, A. Timoshkin, 2005 .

cyclo-Dodecaoxygen, O12: comparison with the experimentally characterized S12 molecule

H. Schaefer, Jee Hwan Jang, Sung-Wook Kim, 1989 .

Geometrical structure and vibrational frequencies for the oxygen analogue of hexasulfur

H. Schaefer, Charles P. Blahous, 1988 .

Vibrational Frequencies of Small Metal Clusters. The Beryllium Tetramer

H. Schaefer, R. F. Murphy, R. Murphy, 1986 .

Theoretical investigation of the dimerization of ketene: does the 2S + 2A cycloaddition reaction exist?

H. Schaefer, E. T. Seidl, 1991 .

Relationship between the energy of donor–acceptor bond and the reorganization energy in molecular complexes

H. Schaefer, A. Timoshkin, E. I. Davydova, 2002 .

A search for interstellar silicon nitride

H. Schaefer, M. Colvin, L. Ziurys, 1984 .

Ring structure of the NO dimer radical cation: A possible new assignment of the mysterious IR absorption at 1424 cm−1

H. Schaefer, Wenning Wang, Kangnian Fan, 2002 .

The prototypical zinc carbene and zinc carbyne molecules ZnCH2 and HZnCH: triplet electronic ground states

H. Schaefer, T. Hamilton, 1991 .

Atomic and molecular electron affinities: photoelectron experiments and theoretical computations.

Gregory S. Tschumper, Gregory S Tschumper, H. Schaefer, 2002, Chemical reviews.

MQM 2022: The 10th Triennial Conference on Molecular Quantum Mechanics.

T. Crawford, H. Schaefer, T. Van Voorhis, 2023, Journal of Physical Chemistry A.

Cyclopentadiene annulated polycyclic aromatic hydrocarbons: investigations of electron affinities.

Shawn T. Brown, H. Schaefer, P. Schleyer, 2003, Journal of the American Chemical Society.

Are Heterocyclic 2π-Electron Aromatic Systems HC−Ga(H)−CH, M[HGa−C(H)−GaH], [HGa−C(H)−GaH]-, HSi−Ga(H)−SiH, M[HGa−Si(H)−GaH] (M = Li, Na, and K), and [HGa−Si(H)−GaH]- Stable?

H. Schaefer, P. Schreiner, Yaoming Xie, 1998 .

Cyclopropyne and Silacyclopropyne: A World of Difference

W. D. Allen, H. Schaefer, C. Sherrill, 1996 .

THE INFRARED SPECTRUM OF SILACYCLOPROPENYLIDENE

H. Schaefer, B. Colegrove, G. Vacek, 1991 .

Molecular properties of the triatomic difluorides beryllium difluoride, boron difluoride, difluoromethylene, nitrogen difluoride and oxygen difluoride

H. Schaefer, S. Rothenberg, 1973 .

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

Jerzy Leszczynski, Jiande Gu, Henry F. Schaefer, 2008 .

Catenanes: A molecular mechanics analysis of the (C13H26)2 Structure 13‐13 D2

Jenn-Huei Lii, Norman L. Allinger, Henry F. Schaefer, 2016, J. Comput. Chem..

A NEW CONFIGURATION OF 12-CROWN-4

H. Schaefer, E. T. Seidl, 1991 .

Reply to ‘Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]’

H. Schaefer, Jing Wang, J. Leszczynski, 2009 .

Theoretical studies of diphosphene and diphosphinylidene in their closed-shell states, low-lying open-shell singlet and triplet states, and transition states. Search for a stable bridged structure.

H. Schaefer, Y. Yamaguchi, A. Scheiner, 1986, Journal of the American Chemical Society.

Nonplanarity at tri-coordinated aluminum and gallium: cyclic structures for X3Hn(m) (X = B, Al, Ga).

H. Schaefer, K. Lammertsma, T. Hamilton, 2003, Journal of the American Chemical Society.

Structure and Energetics of C2H4Br+: Ethylenebromonium Ion vs Bromoethyl Cations

H. Schaefer, T. Hamilton, 1991 .

Application of the Energy Derivative Analysis Method to the Cis Monobridged Equilibrium Structures Al2H2, Si2H2, Ga2H2, and Ge2H2 and the Comparable Stationary Points of B2H2 and C2H2

H. Schaefer, Y. Yamaguchi, G. Frenking, 1994 .

Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C═C═C:).

Jeremiah J. Wilke, Andrew C. Simmonett, H. Schaefer, 2010, Journal of chemical theory and computation.

A laboratory and theoretical study of protonated carbon disulfide, HSCS+.

Jeremiah J. Wilke, H. Schaefer, P. Thaddeus, 2009, The Journal of chemical physics.

Characterization of the HSiN_HNSi system in its electronic ground state.

Frank C. Pickard, H. Schaefer, Y. Yamaguchi, 2009, The Journal of chemical physics.

H. Schaefer, Y. Yamaguchi, J. Turney, 2012, The Journal of chemical physics.

The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2).

H. Schaefer, Y. Yamaguchi, J. Turney, 2010, The Journal of chemical physics.

Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.

H. Schaefer, Avery E. Wiens, Andreas V. Copan, 2015, The Journal of chemical physics.

Large scale scientific computation via minicomputer

William H. Miller, Henry F. Schaefer, W. H. Miller, 1977, Comput. Chem..

SINGLET METHYLCARBENE : EQUILIBRIUM GEOMETRY OR TRANSITION STATE ?

H. Schaefer, B. Ma, 1994 .

[7]Circulene: a remarkably floppy polycyclic aromatic C28H14 isomer

H. Schaefer, Yaoming Xie, I. Ignatyev, 1993 .

Open-chain and cyclic protonated ozone : the ground-state potential-energy hypersurface

H. Schaefer, C. Meredith, G. E. Quelch, 1991 .

The decarboxylation and dehydration reactions of monomeric formic acid

H. Schaefer, Y. Yamaguchi, J. D. Goddard, 1992 .

Repulsive 3∑− and low-lying (⩾ 1.9 eV) 3∑+ states of BeO☆

P. K. Pearson, H. Schaefer, S. V. O'Neil, 1971 .

Bowlane: towards planar tetracoordinate carbon

H. Schaefer, L. Radom, M. McGrath, 1992 .

Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions

Henry F. Schaefer, H. Schaefer, C. David Sherrill† and, 1996 .

Quantum chemistry in the 21st century (Special topic article)

Henry F. Schaefer, H. Schaefer, Christopher J. Barden, 2000 .

Forty Years of Quantum Chemistry - An International Conference in Honor of Professor John A. Pople

H. Schaefer, N. Handy, 1990 .

CALIFORNIA Materials & Molecular Research

H. Schaefer, 2010 .

Bis(cyclobutadiene)nickel: geometrical and electronic structure

H. Schaefer, R. Pitzer, J. D. Goddard, 1981 .

Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory.

H. Schaefer, Jay Agarwal, J. Turney, 2017, Physical chemistry chemical physics : PCCP.

Reaction of a fluorine atom with methanol: potential energy surface considerations.

H. Schaefer, Hao Feng, Katherine R Randall, 2015, The journal of physical chemistry. A.

Methylnitrene; theoretical predictions of its molecular structure and comparison with the conventional C-N single bond in methylamine

G. Scuseria, H. Schaefer, Y. Yamaguchi, 1989 .

Efficient use of Jacobi rotations for orbital optimization and localization

H. Schaefer, R. Raffenetti, K. Ruedenberg, 1993 .

Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems.

Andrew C. Simmonett, W. D. Allen, Francesco A. Evangelista, 2008, The Journal of chemical physics.

Is dodecahedral P20 special?

H. Schaefer, Ching‐Han Hu, M. Shen, 1994 .

Why the Classical and Nonclassical Norbornyl Cations Do Not Resemble the 2-endo- and 2-exo-Norbornyl Solvolysis Transition States(1)(,).

H. Schaefer, P. Schreiner, P. Schleyer, 1997, The Journal of organic chemistry.