H. Schlegel

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Molecular Orbital Study of the First Excited State of the OLED Material Tris(8-hydroxyquinoline)aluminum(III)

M. Halls, H. Schlegel, 2001 .

A combined method for determining reaction paths, minima, and transition state geometries

H. Schlegel, P. Y. Ayala, 1997 .

Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach

G. Voth, M. Frisch, H. Schlegel, 2004 .

AMBER Force Field Parameters for the Naturally Occurring Modified Nucleosides in RNA.

John SantaLucia, Pirro Saro, Raviprasad Aduri, 2007, Journal of chemical theory and computation.

Optimization of equilibrium geometries and transition structures

H. Schlegel, H. Bernhard Schlegel, 1982 .

AB Initio Energy Derivatives Calculated Analytically

H. Schlegel, 1981 .

An improved algorithm for reaction path following

H. Bernhard Schlegel, H. Schlegel, C. Gonzalez, 1989 .

An efficient algorithm for calculating ab initio energy gradients using s, p Cartesian Gaussians

H. Bernhard Schlegel, H. Schlegel, 1982 .

Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis.

M. Halls, H. Schlegel, H. Hratchian, 2006, Physical chemistry chemical physics : PCCP.

Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model.

H. Schlegel, Bishnu Thapa, 2017, The journal of physical chemistry. A.

Density Functional Theory Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model.

H. Schlegel, Bishnu Thapa, 2016, The journal of physical chemistry. A.

Reflectivity and dynamical conductivity ofn-type HgCr2Se4

H. Schlegel, A. Selmi, R. Faymonville, 1983 .

Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States

H. Schlegel, C. Peng, 1993 .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

M. Frisch, H. Schlegel, P. Y. Ayala, 1996, J. Comput. Chem..

Ab initio Ehrenfest dynamics.

M. Frisch, H. Schlegel, J. Tully, 2005, The Journal of chemical physics.

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

G. Scuseria, G. Voth, M. Frisch, 2001 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

G. Scuseria, G. Voth, M. Frisch, 2001 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

Gaussian 03, Revision E.01.

G. Scuseria, M. Frisch, G. Trucks, 2007 .

Ab initio classical trajectory study of H2CO+H2 + CO dissociation

H. Schlegel, W. Hase, Wei Chen, 1994 .

A REASSESSMENT OF THE BOND DISSOCIATION ENERGIES OF PEROXIDES. AN AB INITIO STUDY

H. Schlegel, R. D. Bach, A. Ayala, 1996 .

Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase Complex Formation, Ligand Exchange, and Elimination Reactions

H. Schlegel, J. Cross, 2000 .

Calculation of pKa values of nucleobases and the guanine oxidation products guanidinohydantoin and spiroiminodihydantoin using density functional theory and a polarizable continuum model.

Barbara H. Munk, H. Schlegel, R. Cammi, 2008, The journal of physical chemistry. B.

Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases.

Barbara H. Munk, Richard L. Lord, H. Schlegel, 2012, Journal of chemical theory and computation.

Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces

H. Schlegel, H. Hratchian, H. Bernhard Schlegel, 2005 .

Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered Basis Functions

H. Schlegel, 2003 .

Some spectroscopic aspects of electron transfer in ruthenium(II) polypyridyl complexes

H. Schlegel, M. J. Uddin, J. Endicott, 2002 .

Introduction to Traditional Geometry Optimization Methods

H. Schlegel, Ö. Farkas, 2001 .

Sequential Phenolate Oxidations in Octahedral Cobalt(III) Complexes with [N2O3] Ligands

H. Schlegel, F. Xavier, C. Verani, 2012 .

Heats of Formation of SiHmCln Calculated by ab Initio Molecular Orbital Methods

H. Schlegel, M. Su, 1993 .

A theoretical study of the infrared vibrational intensities of CH3F

H. Schlegel, C. Sosa, 1987 .

Dissociation of benzene dication [C6H6]2+: exploring the potential energy surface.

H. Schlegel, S. Anand, 2005, The journal of physical chemistry. A.

Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase.

K. Morokuma, H. Schlegel, T. Vreven, 2002, Journal of the American Chemical Society.

Computational Bottlenecks in Molecular Orbital Calculations

M. Frisch, H. Schlegel, 1991 .

Bond angle variations in XCY fragments and their relationship to the anomeric effect

H. Schlegel, B. M. Pinto, S. Wolfe, 1987 .

Synthesis, Structure, and Molecular Orbital Calculations of (Pyrazolato)vanadium(III) Complexes − Understanding η2‐Pyrazolato Ligand Coordination on d2 Metal Centers

H. Schlegel, C. Winter, J. Knox, 2002 .

Experimental and DFT characterization of metal-to-ligand charge-transfer excited states of (rutheniumammine)(monodentate aromatic ligand) chromophores.

Richard L. Lord, H. Schlegel, Xuetao Shi, 2013, Inorganic chemistry.

Ab initio molecular orbital study of the tautomerism of 4‐hydroxy‐2‐pyridinone

H. Schlegel, 1982 .

Photodissociation of glyoxal: Resolution of a paradox

H. Schlegel, Xiaosong Li, 2001 .

The Energetics of Valence Isomerization in the Norbornadiene-Quadricyclane System.

H. Bernhard Schlegel, Robert D. Bach, H. Schlegel, 1996, The Journal of organic chemistry.

Selective Release of Aromatic Heterocycles from Ruthenium Tris(2-pyridylmethyl)amine with Visible Light.

H. Schlegel, C. Turro, Philip D. Martin, 2016, Inorganic chemistry.

Analytical second derivatives of two electron integrals over s and p Cartesian Gaussians

H. Schlegel, 1989 .

Hartree–Fock energy derivatives with respect to basis set exponents. Integral derivatives using Rys polynomials

H. Schlegel, G. Tonachini, 1987 .

Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential.

H. Schlegel, Pascal Krause, Jason A. Sonk, 2014, The Journal of chemical physics.

Molecular dynamics of methanol cation (CH3OH+) in strong fields: Comparison of 800 nm and 7 μm laser fields

H. Bernhard Schlegel, Bishnu Thapa, H. Schlegel, 2014 .

Ab initio molecular dynamics study of the reactions of allene cation induced by intense 7 micron laser pulses

H. Schlegel, Yi-Jung Tu, Bernhard Schlegel, 2018, Molecular Physics.

Molecular Dynamics in Strong Laser Fields: A New Algorithm for ab Initio Classical Trajectories.

H. Schlegel, H Bernhard Schlegel, 2013, Journal of chemical theory and computation.

Ab initio classical trajectory study of the fragmentation of C3H4 dications on the singlet and triplet surfaces.

H. Schlegel, Peng Tao, Brian T. Psciuk, 2010, The journal of physical chemistry. A.

Theoretical studies of SN2 transition states. 2. Intrinsic barriers, rate-equilibrium relationships, and the Marcus equation

H. Schlegel, S. Wolfe, D. Mitchell, 1981 .

Theoretical studies of SN2 transition states, the alpha effect

H. Schlegel, C. Minot, O. Eisenstein, 1982 .

Angle-Dependent Ionization of Hydrides AHn Calculated by Time-Dependent Configuration Interaction with an Absorbing Potential.

H. Schlegel, Pascal Krause, 2015, The journal of physical chemistry. A.

Structure and dynamics of dicyandiamide: A theoretical study

H. Schlegel, J. C. Ball, R. D. Bach, 1991 .

Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas-Phase Hydrolysis of Diethyl Zinc, Elimination Reactions, and Formation of Dimers and Tetramers

H. Schlegel, Stanley M. Smith, 2003 .

Angular dependence of strong field sequential double ionization for neon and acetylene simulated with time-dependent configuration interaction using CIS and CISD-IP.

H. Schlegel, Mi -Kyung Lee, Wen Li, 2020, The Journal of chemical physics.

Ab initio study of the reactions between methane and OH, H, and 3O

H. Schlegel, C. Gonzalez, J. McDouall, 1990 .

Heats of formation of silicon hydride oxide (SiHnO and SiHnO2) calculated by ab initio molecular orbital methods at the G-2 level of theory

H. Schlegel, C. Darling, 1993 .

IMPROVED METHOD FOR CALCULATING PROJECTED FREQUENCIES ALONG A REACTION PATH

H. Bernhard Schlegel, Anwar G. Baboul, H. Schlegel, 1997 .

Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2→CO+H2CO

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2001 .

Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field Dependent Functions

H. Schlegel, C. Darling, 1994 .

Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential.

H. Schlegel, Paul Hoerner, 2017, The journal of physical chemistry. A.

On the physical origin of blue-shifted hydrogen bonds.

Lei Liu, H. Schlegel, Xiaosong Li, 2002, Journal of the American Chemical Society.

Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids

M. Halls, H. Schlegel, R. Aroca, 2000 .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Michael J. Frisch, Philippe Y. Ayala, H. Bernhard Schlegel, 1996, J. Comput. Chem..

Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential.

H. Schlegel, Paul Hoerner, 2017, The journal of physical chemistry. A.

Ab initio potential energy curve for CH bond dissociation in methane

M. Frisch, K. Raghavachari, H. Schlegel, 1982 .

Unexpected Formation of a Cobalt(III) Phenoxazinylate Electron Reservoir

Richard L. Lord, H. Schlegel, C. Verani, 2012 .

Alkyl Radical-Free Cu(I) Photocatalytic Cross-Coupling: A Theoretical Study of Anomerically Specific Photocatalyzed Glycosylation of Pyranosyl Bromide.

Hien M. Nguyen, H. Schlegel, H. Nguyen, 2021, Inorganic chemistry.

Diastereoselective sp3 C-O Bond Formation via Visible Light-Induced, Copper-Catalyzed Cross-Couplings of Glycosyl Bromides with Aliphatic Alcohols.

Hien M. Nguyen, H. Schlegel, Long Luo, 2020, ACS catalysis.

Modulation of electronic and redox properties in phenolate-rich cobalt(III) complexes and their implications for catalytic proton reduction.

H. Schlegel, F. Xavier, C. Verani, 2015, Dalton transactions.

Characteristics and properties of metal-to-ligand charge-transfer excited states in 2,3-bis(2-pyridyl)pyrazine and 2,2'-bypyridine ruthenium complexes. Perturbation-theory-based correlations of optical absorption and emission parameters with electrochemistry and thermal kinetics and related Ab initi

H. Schlegel, J. Uddin, J. Endicott, 2002, Inorganic chemistry.

A direct dynamics study of the F + C2H4 → C2H3F + H product energy distributions

William L. Hase, H. Bernhard Schlegel, Kim Bolton, 1998 .

Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 2. Comparison of the energetics

H. Schlegel, W. Hase, K. C. Bhalla, 1982 .

Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies

H. Schlegel, 1982 .

Ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5⇌ H + C2H4

H. Schlegel, W. Hase, M. Page, 1997 .

An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 ⇌ H + C2H4

H. Schlegel, M. Page, William L. Hase and, 1996 .

Computational Investigation into the Oxidation of Guanine to Form Imidazolone (Iz) and Related Degradation Products.

H. Schlegel, Sebastien P. Hebert, 2020, Chemical research in toxicology.

Luminescence differences between two complexes of divalent europium

H. Schlegel, Bishnu Thapa, M. Allen, 2017 .

On the additivity of basis set effects in some simple fluorine containing systems

H. Schlegel, Edgar W. Ignacio, E. Ignacio, 1991 .

Bond lengthening and through-bond interactions in p,p'-dibenzene and related molecules

H. Schlegel, K. Mislow, D. Dougherty, 1978 .

Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection

H. Schlegel, C. Sosa, 1986 .

Relationships between geometries and energies of identity SN2 transition states: the dominant role of the distortion energy and its origin

S. Shaik, H. Schlegel, S. Wolfe, 1985 .

Analytic Function for the H + CH3 CH4 Potential Energy Surface

H. Schlegel, W. Hase, R. J. Duchovic, 1984 .

Theoretical studies of SN2 transition states. 1. Geometries

H. Schlegel, S. Wolfe, D. Mitchell, 1981 .

Theoretical studies of SN2 transition states. 2. Intrinsic barriers, rate-equilibrium relationships, and the Marcus equation

H. Schlegel, S. Wolfe, D. Mitchell, 1981 .

Metallapyrimidines and Metallapyrimidiniums from Oxidative Addition of Pyrazolate N−N Bonds to Niobium(III), Niobium(IV), and Tantalum(IV) Metal Centers and Assessment of Their Aromatic Character

Richard L. Lord, H. Schlegel, C. Winter, 2012 .

Moeller-Plesset perturbation theory with spin projection

H. Schlegel, Bernhard Schlegel, 1988 .

An ab initio investigation into the SN2 reaction: Frontside attack versus backside attack in the reaction of F− with CH3F

H. Schlegel, F. Bernardi, A. Bottoni, 1977 .

Theoretical model for an alternate mechanism for the cytochrome P-450 hydroxylation of quadricyclane

H. Schlegel, R. D. Bach, C. Estévez, 1995 .

Photophysical characterization of a highly luminescent divalent-europium-containing azacryptate.

H. Schlegel, Federico A. Rabuffetti, Philip D. Martin, 2018, Chemical communications.

Ab initio computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiol

H. Schlegel, F. Bernardi, S. Wolfe, 1978 .

Structures and Energetics of Some Silicon-Phosphorus Compounds: SiHmPHn, SiHmPHnSiHo, and (SiH3)3P. An ab Initio Molecular Orbital Study

H. Schlegel, Anwar G. Baboul† and, 1996 .

Supplementary Information

G. A. Petersson, P. Kollman, G. Scuseria, 2021 .

Ab initio molecular orbital calculations on F+H2→HF+H and OH+H2→H2O+H using unrestricted Møller-Plesset perturbation theory with spin projection

H. Schlegel, C. Sosa, 1988 .

On the Origin of the Bohlmann Bands

H. Schlegel, F. Bernardi, M. Whangbo, 1974 .

Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether

H. Schlegel, J. L. Sonnenberg, 2007 .

Electronic optical response of molecules in intense fields: comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches.

H. Schlegel, Xiaosong Li, Stanley M. Smith, 2007, The Journal of chemical physics.

An Ab Initio study of the bicyclobutyl radical: An anti-W long-range coupled system

Frederick W. King, H. Schlegel, 1976 .

A numerical simulation of nonadiabatic electron excitation in the strong field regime: Linear polyenes.

H. Schlegel, Xiaosong Li, R. Levis, 2005, The journal of physical chemistry. A.

Theoretical studies of hydrogen storage in binary Ti-Ni, Ti-Cu, and Ti-Fe alloys

H. Schlegel, J. Bicerano, J. Keem, 1986 .

PHOTODISSOCIATION DYNAMICS OF METHYLAMINE CATION AND ITS RELEVANCE TO TITAN'S IONOSPHERE

H. Schlegel, P. Singh, A. Suits, 2010 .

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology.

D. Case, G. Voth, T. Cheatham, 2010, Journal of chemical theory and computation.

Photodissociation dynamics of ethylsilane: Ab initio and RRKM study

H. Schlegel, J. S. Francisco, 1988 .

Picosecond vs Femtosecond: Are All Laser Desorption Ionizations Created Equal?

H. Schlegel, Suk Kyoung Lee, Duke A Debrah, 2022, The Journal of Physical Chemistry C.

AB INITIO MOLECULAR ORBITAL CALCULATIONS OF ELECTRONIC EFFECTS ON THE KINETICS OF CYCLOPROPYLCARBINYL RADICAL RING OPENINGS

H. Schlegel, M. Newcomb, Felix N. Martinez, 1998 .

THERMOCHEMISTRY OF IRON CHLORIDES AND THEIR POSITIVE AND NEGATIVE IONS

H. Schlegel, R. D. Bach, C. Nagel, 1996 .

An ab initio study of the vibrational frequencies and infrared intensities of CH2F2

H. Schlegel, G. L. Fox, 1990 .

Optical excitations in carbon architectures based on dodecadehydrotribenzo[18]annulene.

H. Schlegel, T. Goodson, M. Haley, 2006, The journal of physical chemistry. A.

Theoretical studies of SN2 transition states. Substituent effects

H. Schlegel, S. Wolfe, D. Mitchell, 1982 .

Ascorbic Acid: The Chemistry Underlying Its Antioxidant Properties.

H. Schlegel, D. Njus, Yi-Jung Tu, 2020, Free radical biology & medicine.

Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactions

J. Pople, K. Raghavachari, H. Schlegel, 1987 .

Angular Dependence of Strong Field Ionization of 2-phenylethyl-N,N-dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential.

H. Schlegel, Wen Li, Paul Hoerner, 2020, The journal of physical chemistry. A.

The structure of the singlet tetramethylene diradical intermediate

H. Schlegel, F. Bernardi, M. Robb, 1984 .

Ab initio computation of force constants: III. A simple procedure for the evaluation of X-H bond dissociation energies

H. Schlegel, F. Bernardi, S. Wolfe, 1976 .

An ab initio calculation of the cyclopropylcarbinyl radical

Frederick W. King, H. Schlegel, 1976 .

Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment

J. Pople, K. Raghavachari, H. Schlegel, 1982 .

Ab initio computation of force constants: Part VI. Applications of the force relaxation method for geometry optimization1

H. Schlegel, F. Bernardi, G. Tonachini, 1978 .

Ab initio calculations on H + C2H2 C2H3 using unrestricted Møller–Plesset perturbation theory with spin projection

H. Schlegel, C. Sosa, 1987 .

An exploration of mechanisms for the transformation of 8-oxoguanine to guanidinohydantoin and spiroiminodihydantoin by density functional theory.

Barbara H. Munk, H. Schlegel, C. Burrows, 2008, Journal of the American Chemical Society.

An ab Initio Study of Hydrogen Atom Abstractions from Substituted Methanes by Substituted Methyl Radicals

H. Schlegel, G. L. Fox, 1992 .

The addition of 1Δg oxygen molecule and ethene to give dioxetane: An MCSCF study and characterization of some previously proposed pathways

H. Schlegel, F. Bernardi, M. Robb, 1986 .

Stereoselective 1,2-cis Furanosylations Catalyzed by Phenanthroline.

Hien M. Nguyen, H. Schlegel, H. Nguyen, 2022, Journal of the American Chemical Society.

Theoretical studies of SN2 transition states. 1. Geometries

H. Schlegel, S. Wolfe, D. Mitchell, 1981 .

Ab Initio Study of the Initial Reactions in Silane Combustion: SiH3 + O2 .fwdarw. Products

H. Schlegel, C. Darling, 1994 .

Gaussian 09W, revision A. 02

Giovanni Scalmani, Vincenzo Barone, Benedetta Mennucci, 2009 .

A direct derivative MC-SCF procedure

Thom Vreven, Michael A. Robb, Michael J. Frisch, 1996 .

An evaluation of three direct MC-SCF procedures

Michael A. Robb, Michael J. Frisch, H. Bernhard Schlegel, 1992 .

MCSCF gradient calculation of transition structures in organic reactions

Fernando Bernardi, Michael A. Robb, H. Bernhard Schlegel, 1984 .

MC SCF gradient optimization of the H2CO→H2 + CO transition structure

Michael A. Robb, H. Bernhard Schlegel, H. Schlegel, 1982 .

Bioinspired five-coordinate iron(III) complexes for stabilization of phenoxyl radicals.

H. Schlegel, C. Verani, B. Mcgarvey, 2012, Angewandte Chemie.

Structural, spectroscopic, and electrochemical behavior of trans-phenolato cobalt(III) complexes of asymmetric NN'O ligands as archetypes for metallomesogens.

H. Schlegel, H. Hratchian, C. Verani, 2006, Dalton transactions.

Synthesis, Characterization, and Hydrolysis Products of (η2‐tBu2pz)AlH(μ:η1,η1‐tBu2pz)2AlH2 − Structural Characterization of a Complex Containing η1‐, η2‐, and μ:η1,η1‐Pyrazolato Ligands and a Complex Containing a Terminal Hydroxo Ligand

H. Schlegel, C. Winter, J. Knox, 2005 .

Electronic Modulation of the SOMO-HOMO Energy Gap in Iron(III) Complexes towards Unimolecular Current Rectification.

H. Schlegel, R. Staples, S. Mazumder, 2016, Chemistry.

Effects of Methyl Substitution in Ruthenium Tris(2-pyridylmethyl)amine Photocaging Groups for Nitriles.

H. Schlegel, C. Turro, Philip D. Martin, 2016, Inorganic chemistry.

Are Brønsted Acids the True Promoter of Metal-Triflate-Catalyzed Glycosylations? A Mechanistic Probe into 1,2-cis-Aminoglycoside Formation by Nickel Triflate.

Hien M. Nguyen, H. Schlegel, Yi-Jung Tu, 2019, ACS catalysis.

Phenanthroline-Catalyzed Stereoretentive Glycosylations.

Hien M. Nguyen, H. Schlegel, Fei Yu, 2019, Angewandte Chemie.

Phenanthroline‐Catalyzed Stereoretentive Glycosylations

H. Schlegel, Fei Yu, Yi-Jung Tu, 2019, Angewandte Chemie.

Phenanthroline-Catalyzed Stereoselective Formation of α-1,2-cis 2-Deoxy-2-Fluoro Glycosides.

Hien M. Nguyen, H. Schlegel, H. Nguyen, 2021, ACS catalysis.

Mechanistic studies on the reactions of bis(alkylthio)carbenes with vinyl isocyanates

H. Schlegel, J. H. Rigby, Nancy A. Neale, 2002 .

Estimating the hessian for gradient-type geometry optimizations

H. Bernhard Schlegel, H. Schlegel, 1984 .

Electronic structure and reactivity of dioxirane and carbonyl oxide

H. Bernhard Schlegel, Robert D. Bach, H. Schlegel, 1992 .

Influence of ligand rigidity and ring substitution on the structural and electronic behavior of trivalent iron and gallium complexes with asymmetric tridentate ligands.

H. Schlegel, H. Hratchian, C. Verani, 2005, Inorganic chemistry.

Inversion versus retention of configuration for nucleophilic substitution at vinylic carbon.

H. Schlegel, R. D. Bach, A. G. Baboul, 2001, Journal of the American Chemical Society.

Bimetallic Cooperativity in Proton Reduction with an Amido-Bridged Cobalt Catalyst.

H. Schlegel, Denan Wang, S. Mazumder, 2017, Chemistry.

Synthetic and Computational Study of Tin-Free Reductive Tandem Cyclizations of Neutral Aminyl Radicals.

H. Schlegel, Jennifer L Stockdill, Ganesh Samala, 2018, Organic letters.

A definitive example of a geometric "entatic state" effect: electron-transfer kinetics for a copper(II/I) complex involving A quinquedentate macrocyclic trithiaether-bipyridine ligand.

Timothy J Nelson, L. A. Ochrymowycz, H. Schlegel, 2007, Journal of the American Chemical Society.

Accurate reaction paths using a Hessian based predictor-corrector integrator.

H. Schlegel, H. Hratchian, 2004, The Journal of chemical physics.

Structural and electronic behavior of unprecedented five-coordinate iron(III) and gallium(III) complexes with a new phenol-rich electroactive ligand.

H. Schlegel, H. Hratchian, C. Verani, 2006, Inorganic chemistry.

Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation

H. Schlegel, J. Niklas, O. Poluektov, 2016, Chemical science.

Reaction Path Following in Mass-Weighted Internal Coordinates

H. Bernhard Schlegel, H. Schlegel, C. Gonzalez, 1990 .

Mechanistic insights into cobalt(ii/iii)-catalyzed C–H oxidation: a combined theoretical and experimental study

G. A. Petersson, T., R., 2015, Chemical science.

Hydrogen and Dihydrogen Bonding as Important Features of the Reactivity of the Bridging Hydride in Pyrazolate-Bridged Dialuminum Complexes

H. Bernhard Schlegel, Charles H. Winter, H. Schlegel, 2001 .

Unusually Stable Pyrazolate-Bridged Dialuminum Complexes Containing Bridging Methyl Groups

H. Schlegel, C. Winter, Zhengkun Yu, 2000 .

Synthesis, structure, bridge-terminal exchange kinetics, and molecular orbital calculations of pyrazolate-bridged digallium complexes containing bridging phenyl groups.

H. Schlegel, C. Winter, J. Knox, 2003, Journal of the American Chemical Society.

Energy Dependence of the Ruthenium(II)-Bipyridine Metal-to-Ligand-Charge-Transfer Excited State Radiative Lifetimes: Effects of ππ*(bipyridine) Mixing.

Richard L. Lord, H. Schlegel, S. Mazumder, 2015, The journal of physical chemistry. B.

Ligand transformations and efficient proton/water reduction with cobalt catalysts based on pentadentate pyridine-rich environments.

H. Schlegel, J. Niklas, O. Poluektov, 2015, Angewandte Chemie.

Metal-to-Ligand Charge-Transfer Emissions of Ruthenium(II) Pentaammine Complexes with Monodentate Aromatic Acceptor Ligands and Distortion Patterns of their Lowest Energy Triplet Excited States.

H. Schlegel, S. Mazumder, J. Endicott, 2015, Inorganic chemistry.

para-Substituted N-nitroso-N-oxybenzenamine ammonium salts: a new class of redox-sensitive nitric oxide releasing compounds.

H. Schlegel, W. Zhang, A. McGill, 2000, Bioorganic & medicinal chemistry.

Deactivation of a Cobalt Catalyst for Water Reduction through Valence Tautomerism.

H. Schlegel, S. Mazumder, C. Verani, 2017, Chemistry.

Nonbonded attraction in methyl vinyl ether

N. D. Epiotis, H. Schlegel, F. Bernardi, 1976 .

Irrelevance of d-orbital conjugation. I. .alpha.-Thiocarbanion. Comparative quantum chemical study of the static and dynamic properties and proton affinities of carbanions adjacent to oxygen and to sulfur

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .

A molecular orbital interpretation of the static, dynamic, and chemical properties of CH2X radicals

N. D. Epiotis, H. Schlegel, F. Bernardi, 1976 .

Surprising Titanium Complexes Bearing η2-Pyrazolato Ligands: Synthesis, Structure, and Molecular Orbital Studies

H. Schlegel, I. Guzei, C. Winter, 1997 .

Ab initio molecular orbital studies of atomic chlorine + ethylene and atomic hydrogen + chloroethylene

H. Schlegel, C. Sosa, 1984 .

Fluorophore-labeled S-nitrosothiols.

H. Schlegel, M. Xian, X. Tang, 2001, The Journal of organic chemistry.

Molecular Orbitals from Group Orbitals. 3. Quantitative Perturbational Molecular Orbital Analysis of ab Initio SCF-MO Wave Functions'

H. Schlegel, M. Whangbo, S. Wolfe, 1977 .

Theoretical Calculation of pKa's of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules.

H. Schlegel, Bishnu Thapa, 2016, The journal of physical chemistry. A.

Synthesis, Structure, and Molecular Orbital Calculations of Chromium(III) and Iron(III) Complexes Containing η2‐Pyrazolato Ligands

H. Schlegel, C. Winter, J. Knox, 2002 .

Experimental and theoretical study of the coordination of 1,2,4-triazolato, tetrazolato, and pentazolato ligands to the [K(18-crown-6)]+ fragment.

H. Schlegel, C. Winter, J. Knox, 2006, Inorganic chemistry.

Ultrafast Radiationless Deactivation of Organic Dyes: Evidence for a Two-State Two-Mode Pathway in Polymethine Cyanines

Thom Vreven, Massimo Olivucci, Michael A. Robb, 2000 .

Are Very Small Emission Quantum Yields Characteristic of Pure Metal-to-Ligand Charge-Transfer Excited States of Ruthenium(II)-(Acceptor Ligand) Chromophores?

H. Schlegel, S. Mazumder, J. Endicott, 2016, Inorganic chemistry.

Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation

H. Bernhard Schlegel, H. Schlegel, 1986 .

Long bonds and through-bond coupling

H. Schlegel, K. Mislow, W. D. Hounshell, 1976 .

The Structure of Acetaldehyde Enolate Anion

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .

Ellipticity controlled dissociative double ionization of ethane by strong fields.

H. Schlegel, B. Mignolet, Mi -Kyung Lee, 2021, Physical chemistry chemical physics : PCCP.

A theoretical study of the CSH4 and CPH5 hypersurfaces. Geometries, tautomerization, and dissociation of sulfonium and phosphonium ylides

H. Schlegel, S. Wolfe, D. Mitchell, 1981 .

Growth and characterisation of Pb1-xEuxTe

H. Schlegel, G. Bauer, A. Krost, 1985 .

COMPARISON STUDY OF THE PREDICTION OF RAMAN INTENSITIES USING ELECTRONIC STRUCTURE METHODS

M. Halls, H. Schlegel, 1999 .

NO affinities of s-nitrosothiols: a direct experimental and computational investigation of RS-NO bond dissociation energies.

H. Schlegel, J. Cheng, P. Wang, 2001, Journal of the American Chemical Society.

Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set

M. Halls, H. Schlegel, Julia Velkovski, 2001 .

Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) α-Aluminum Oxide Surface

William L. Hase, H. Schlegel, W. Hase, 1998 .

Overtone spectra of C–H bonds and vibrational ab initio study of methoxy boranes

H. Schlegel, C. Gonzalez, R. Seburg, 1991 .

Calculations of pKa Values for a Series of Naturally Occurring Modified Nucleobases.

H. Schlegel, C. Chow, Sebastien P. Hebert, 2022, The journal of physical chemistry. A.

Effects of electronic mixing in ruthenium(II) complexes with two equivalent acceptor ligands. spectroscopic, electrochemical, and computational studies.

H. Schlegel, J. Endicott, Marco M. Allard, 2010, Inorganic chemistry.

Mechanism of Orbital Interactions in the Sharpless Epoxidation with Ti(IV) Peroxides: A DFT Study.

H. Schlegel, R. D. Bach, 2021, The journal of physical chemistry. A.

Computational modeling of the triplet metal-to-ligand charge-transfer excited-state structures of mono-bipyridine-ruthenium(II) complexes and comparisons to their 77 K emission band shapes.

Richard L. Lord, H. Schlegel, J. Endicott, 2013, Inorganic chemistry.

Characterization of low energy charge transfer transitions in (terpyridine)(bipyridine)ruthenium(II) complexes and their cyanide-bridged bi- and tri-metallic analogues.

Richard L. Lord, H. Schlegel, J. Endicott, 2011, Inorganic chemistry.

Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities

Mathew D. Halls, H. Bernhard Schlegel, M. Halls, 1998 .

Heats of formation of SiHmFn calculated by ab initio molecular orbital methods

H. Schlegel, Edgar W. Ignacio, 1990 .

Reaction Path Following

H. Bernhard Schlegel, H. Schlegel, 2002 .

Thermochemistry of BHmCln calculated at the G-2 level of theory

H. Schlegel, S. Harris, 1994 .

TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.

H. Schlegel, Jason A. Sonk, 2011, The journal of physical chemistry. A.

TD-CI simulation of the electronic optical response of molecules in intense fields: comparison of RPA, CIS, CIS(D), and EOM-CCSD.

H. Schlegel, M. Caricato, Jason A. Sonk, 2011, The journal of physical chemistry. A.

A theoretical study of ascorbic acid oxidation and HOO˙/O2˙- radical scavenging.

H. Schlegel, D. Njus, Yi-Jung Tu, 2017, Organic & biomolecular chemistry.

Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide

H. Bernhard Schlegel, Mikhail N. Glukhovtsev, Anwar G. Baboul, 1998, J. Comput. Chem..

Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O ¥- + CH3Cl

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2004 .

A model for adhesion-producing interactions of zinc oxide surfaces with alcohols, amines, and alkenes

H. Schlegel, J. C. Ball, R. D. Bach, 1994 .

The Bond Dissociation Energy of Peroxides Revisited.

H. Schlegel, R. D. Bach, 2020, The journal of physical chemistry. A.

Tautomerization of formamide, 2-pyridone, and 4-pyridone: an ab initio study

Eugene M. Fluder, Peter Gund, H. Bernhard Schlegel, 1982 .

1,2,5-Thiadiazole 1-oxides. 3. An experimental and theoretical investigation of the inversion barrier

J. Springer, H. Schlegel, R. Reamer, 1982 .

An ab initio quasi-classical direct dynamics investigation of the F + C2H4 → C2H3F + H product energy distributions

William L. Hase, H. Bernhard Schlegel, Kim Bolton, 1999 .

Identification and treatment of internal rotation in normal mode vibrational analysis

Philippe Y. Ayala, H. Bernhard Schlegel, H. Schlegel, 1998 .

A direct method for the location of the lowest energy point on a potential surface crossing

Michael J. Bearpark, Michael A. Robb, H. Bernhard Schlegel, 1994 .

MC-SCF study of the addition reaction of the 1.DELTA.g oxygen molecule to ethene

H. Schlegel, F. Bernardi, M. Robb, 1990 .

Fragmentation Pathways in a Series of CH3COX Molecules in the Strong Field Regime

H. Schlegel, R. Levis, G. Menkir, 2004 .

Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model

Thom Vreven, Marco Garavelli, Fernando Bernardi, 1997 .

An MC-SCF study of the mechanisms for 1,3-dipolar cycloadditions

Fernando Bernardi, Michael A. Robb, H. Bernhard Schlegel, 1987 .

Investigation into 9(S)-HPODE-derived allene oxide to cyclopentenone cyclization mechanism via diradical oxyallyl intermediates.

H. Schlegel, A. Brash, J. Cha, 2016, Organic & biomolecular chemistry.

Calculations of pKa's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation.

H. Schlegel, Bishnu Thapa, H. Bernhard Schlegel, 2015, The journal of physical chemistry. A.

Computational prediction of one-electron reduction potentials and acid dissociation constants for guanine oxidation intermediates and products.

H. Schlegel, Brian T. Psciuk, 2013, The journal of physical chemistry. B.

Transformation between Cartesian and pure spherical harmonic Gaussians

Michael J. Frisch, H. Bernhard Schlegel, M. Frisch, 1995 .

Theoretical study of borohydride addition to formaldehyde. A one-step, nonsynchronous transition state

H. Schlegel, O. Eisenstein, M. Kayser, 1982 .

Protonated acetylene revisited

H. Schlegel, Brian T. Psciuk, V. Benderskii, 2007 .

On the π-Donating Abilities of Sulfur and Oxygen. A Comparative Quantum Chemical Investigation of the Static and Dynamic Properties and Gas Phase Acidities of and

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .

Evaluation of S2 for correlated wave functions and spin projection of unrestricted Mo/ller–Plesset perturbation theory

Wei Chen, H. Bernhard Schlegel, H. Schlegel, 1994 .

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2000 .

Dissociation of acetone radical cation (CH3COCH3+˙→ CH3CO++CH3˙): An ab initio direct classical trajectory study

H. Schlegel, S. Anand, 2004 .

Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation

H. Schlegel, Jia Zhou, 2012, Theoretical Chemistry Accounts.

Ab initio classical trajectories on the Born–Oppenheimer surface: Updating methods for Hessian-based integrators

H. Bernhard Schlegel, H. Schlegel, V. Bakken, 1999 .

Ab initio classical trajectories on the Born–Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits

Wei Chen, William L. Hase, H. Bernhard Schlegel, 1999 .

Silylene (SiH2) + fluorosilane (SiH3F) .fwdarw. silicon hydride fluoride (Si2H5F. An ab initio study of silylene insertion into a silicon-fluorine bond

H. Schlegel, C. Sosa, 1985 .

Ab initio study of the reactions between methane and OH, H, and 3O

H. Schlegel, C. Gonzalez, J. McDouall, 1990 .

Molecular dynamics of methanol monocation (CH₃OH⁺) in strong laser fields.

H. Schlegel, Bishnu Thapa, 2014, The journal of physical chemistry. A.

Computational simulations of hydrogen circular migration in protonated acetylene induced by circularly polarized light.

Xuetao Shi, H. Schlegel, H Bernhard Schlegel, 2016, The Journal of chemical physics.

Dissociation of H2NCH dication in a strong laser field.

H. Schlegel, Jia Zhou, 2011, The journal of physical chemistry. A.

A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical

H. Schlegel, P. Y. Ayala, 1998 .

The structure of (H3O2)

H. Schlegel, C. Rohlfing, L. C. Allen, 1983 .

Ab initio study of the addition reaction of the methyl radical to ethylene and formaldehyde [Erratum to document cited in CA111(3):22775u]

H. Schlegel, C. Gonzalez, C. Sosa, 1989 .

Ab initio study of the addition reaction of the methyl radical to ethylene and formaldehyde

H. Schlegel, C. Gonzalez, C. Sosa, 1989 .

Dissociation of acetone radical cation (CH3COCH3(+*) --> CH3CO(+) + CH3(*)): an ab initio direct classical trajectory study of the energy dependence of the branching ratio.

H. Schlegel, Jia Zhou, 2008, The journal of physical chemistry. A.

Bond-selective dissociation of polyatomic cations in mid-infrared strong fields.

H. Schlegel, H Bernhard Schlegel, Wen Li, 2013, The journal of physical chemistry. A.

A theoretical model for the orientation of carbene insertion into saturated hydrocarbons and the origin of the activation barrier

H. Schlegel, M. Su, R. D. Bach, 1993 .

An ab initio MO study of the thermal decomposition of chlorinated monosilanes, SiH4-nCln (n = 0-4)

H. Bernhard Schlegel, H. Schlegel, M. Su, 1993 .

An ab initio study of the structures and heats of formation of SiHmFn+ (m + n = 1-4)

H. Schlegel, Edgar W. Ignacio, 1990 .

Unimolecular Dissociation of Formyl Halides HXCO → CO + HX (X= F, Cl): An Ab Initio Direct Classical Trajectory Study

H. Bernhard Schlegel, H. Schlegel, Smriti Anand and, 2002 .

Resolution of a paradox concerning the forward and reverse rate constants for ethyl .dblarw. atomic hydrogen + ethylene

H. Schlegel, W. Hase, 1982 .

Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling

M. Murnane, H. Kapteyn, F. Remacle, 2017, Proceedings of the National Academy of Sciences.

An ab initio study of the thermal decomposition of dichlorosilane

H. Bernhard Schlegel, H. Schlegel, Joanne M. Wittbrodt, 1997 .

Theoretical studies of the gas-phase proton affinities of molecules containing phosphorus-carbon multiple bonds

K. Morokuma, H. Schlegel, L. L. Lohr, 1984 .

Nature of the transition structure for oxygen atom transfer from a hydroperoxide. Theoretical comparison between water oxide and ammonia oxide

H. Schlegel, R. D. Bach, Amy L. Owensby, 1991 .

Ab Initio Direct Dynamics.

H. Schlegel, 2021, Accounts of chemical research.

A THEORETICAL STUDY OF THE FLUOROHYDROXY BORANES BFN(OH)3‐N

J. Pople, H. Schlegel, D. Defrees, 1981 .

Carbene and Silylene Insertion Reactions. Ab Initio Calculations on the Effects of Fluorine Substitution

H. Schlegel, C. Sosa, 1984 .

Theoretical aspects of physical organic chemistry : the S[N]2 mechanism

Sason Shaik, H. Bernhard Schlegel, Saul Wolfe, 1992 .

Structure and infrared (IR) assignments for the OLED material: N,N′-diphenyl-N,N′-bis(1-naphthyl)-1,1′-biphenyl-4,4″-diamine (NPB)

Carl P. Tripp, Mathew D. Halls, H. Bernhard Schlegel, 2001 .

Geometry optimization

H. Bernhard Schlegel, H. Schlegel, 2011 .

Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

H. Bernhard Schlegel, H. Schlegel, 2003, J. Comput. Chem..

Improved algorithms for reaction path following: Higher‐order implicit algorithms

H. Bernhard Schlegel, H. Schlegel, Carlos Gonzalez, 1991 .

Mechanistic aspects of the formation of guanidinohydantoin from spiroiminodihydantoin under acidic conditions.

Barbara H. Munk, H. Schlegel, C. Burrows, 2009, Chemical research in toxicology.

Thermochemistry, energy comparisons, and conformational analysis of hydrazine, triazane, and triaminoammonia

H. Schlegel, A. Skancke, 1993 .

Exploration of mechanisms for the transformation of 8-hydroxy guanine radical to FAPyG by density functional theory.

Barbara H. Munk, H. Schlegel, C. Burrows, 2007, Chemical research in toxicology.

Geometry Optimization: 1

H. Bernhard Schlegel, H. Schlegel, 2002 .

A computational exploration of some transnitrosation and thiolation reactions involving CH3SNO, CH3ONO and CH3NHNO.

J. Li, H. Schlegel, G. Wang, 2006, Organic & biomolecular chemistry.

The energy landscape of 3-deoxy-D-manno-octulosonate 8-phosphate synthase.

H. Schlegel, Peng Tao, D. Gatti, 2009, Biochemistry.

Parquet approximation for a disordered two-dimensional electron gas in a strong transverse magnetic field

H. Schlegel, P. Kleinert, 1995 .

Geometry optimization with QM/MM methods II: Explicit quadratic coupling

Thom Vreven, Michael J. Frisch, Keiji Morokuma, 2006 .

Computational Study of Oxidation of Guanine by Singlet Oxygen (1 Δg ) and Formation of Guanine:Lysine Cross-Links.

Barbara H. Munk, H. Schlegel, Bishnu Thapa, 2017, Chemistry.

Attosecond Imaging of Electronic Wave Packets.

H. Schlegel, Duke A Debrah, Wen Li, 2023, Physical review letters.

Ionization of HCCI Neutral and Cations by Strong Laser Fields Simulated With Time Dependent Configuration Interaction

H. Schlegel, Wen Li, Paul Hoerner, 2022, Frontiers in Chemistry.

Angular dependence of strong field ionization of N2 by time-dependent configuration interaction using density functional theory and the Tamm-Dancoff approximation

H. Schlegel, Mi -Kyung Lee, Paul Hoerner, 2019, The Journal of Chemical Physics.

Angular Dependence of Strong Field Ionization of Haloacetylenes HCCX (X = F, Cl, Br, I), Using Time-Dependent Configuration Interaction with an Absorbing Potential

H. Schlegel, Paul Hoerner, 2018 .

Angle-dependent strong-field ionization of triple bonded systems calculated by time-dependent configuration interaction with an absorbing potential

H. Schlegel, Q. Liao, Wen Li, 2016 .

Controlling Chemical Reactions by Short, Intense Mid-Infrared Laser Pulses: Comparison of Linear and Circularly Polarized Light in Simulations of ClCHO(+) Fragmentation.

Xuetao Shi, Bishnu Thapa, H. Schlegel, 2016, The journal of physical chemistry. A.

Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution.

H. Schlegel, P. Schwerdtfeger, M. Kaupp, 2015, Inorganic chemistry.

Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential.

H. Bernhard Schlegel, H. Schlegel, Pascal Krause, 2015, The journal of physical chemistry letters.

Molecular orbital studies of titanium nitride chemical vapor deposition: gas phase β-elimination

H. Schlegel, J. Cross, 2001 .

Chemistry Inside Carbon Nanotubes: the Menshutkin SN2 Reaction

M. Halls, H. Schlegel, 2002 .

Oxidation of Amines and Sulfides with Hydrogen Peroxide and Alkyl Hydrogen Peroxide. The Nature of the Oxygen-Transfer Step

H. Schlegel, M. Su, R. D. Bach, 1994 .

Relative oxygen donor potential of dioxirane and carbonyl oxide. A theoretical study

H. Schlegel, R. D. Bach, J. Andrés, 1991 .

Theoretical Study of Oxygen Atom Transfer. The Role of Electron Correlation

H. Schlegel, R. D. Bach, Amy L. Owensby, 1990 .

Potential for Water Catalysis in Flavin-Mediated Hydroxylation. A Theoretical Study

H. Schlegel, R. D. Bach, Amy L. Owensby, 1990 .

A Reaction Accelerator: Mid-infrared Strong Field Dissociation Yields Mode-Selective Chemistry.

H. Schlegel, A. Suits, H Bernhard Schlegel, 2012, The journal of physical chemistry letters.

HCO + dissociation in a strong laser field: An ab initio classical trajectory study

H. Schlegel, Wen Li, S. Lee, 2012 .

Numerical bound state electron dynamics of carbon dioxide in the strong-field regime.

H. Schlegel, Xiaosong Li, R. Levis, 2010, The journal of physical chemistry. A.

Carrier-Envelope Phase Controlling of Ion Momentum Distributions in Strong Field Double Ionization of Methyl Iodide.

H. Schlegel, Duke A Debrah, Wen Li, 2023, Journal of Physical Chemistry A.

Disentangling Strong-Field Multielectron Dynamics with Angular Streaking.

H. Schlegel, Duke A Debrah, Q. Liao, 2018, The journal of physical chemistry letters.

Attosecond Electron Correlation Dynamics in Double Ionization of Benzene Probed with Two-Electron Angular Streaking.

H. Schlegel, P. Adhikari, Q. Liao, 2017, Physical review letters.

Using bonding to guide transition state optimization

H. Bernhard Schlegel, Adam B. Birkholz, H. Schlegel, 2015, J. Comput. Chem..

TAUTOMERIZATION OF FORMAMIDE, 2‐PYRIDONE, AND 4‐PYRIDONE: AN AB INITIO STUDY

E. Fluder, H. Schlegel, P. Gund, 1983 .

An ab initio study of the reaction pathways for OH + C2H4 → HOCH2CH2 → products

H. Schlegel, C. Sosa, 1987 .

Calculated barrier heights for OH + C2H2 and OH + C2H4 using unrestricted Moeller-Plesset perturbation theory with spin annihilation

H. Schlegel, C. Sosa, 1987 .

THE ORIGIN OF THE BARRIERS TO THERMALLY ALLOWED, SIX-ELECTRON, PERICYCLIC REACTIONS: THE EFFECT OF HOMO-HOMO INTERACTIONS ON THE TRIMERIZATION OF ACETYLENE

H. Schlegel, R. D. Bach, G. Wolber, 1985 .

Early transition metal complexes containing 1,2,4-triazolato and tetrazolato ligands: synthesis, structure, and molecular orbital studies.

H. Schlegel, C. Winter, A. G. Baboul, 2001, Inorganic chemistry.

A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields.

Dmitri A Romanov, Robert J Levis, H. Schlegel, 2005, Physical chemistry chemical physics : PCCP.

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

THE IRRELEVANCE OF D-ORBITAL CONJUGATION PART 1, THE ALPHA-THIOCARBANION, A COMPARATIVE QUANTUM CHEMICAL STUDY OF THE STATIC AND DYNAMIC PROPERTIES AND PROTON AFFINITIES OF CARBANIONS ADJACENT TO OXYGEN AND TO SULFUR

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .

Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Thom Vreven, Michael J. Frisch, Keiji Morokuma, 2003, J. Comput. Chem..

Lysine carboxylation in proteins: OXA‐10 β‐lactamase

H. Schlegel, T. Vreven, S. Meroueh, 2005 .

Sequential nonadiabatic excitation of large molecules and ions driven by strong laser fields

H. Schlegel, M. Ivanov, R. Levis, 2004 .

Heats of formation of fluorine-substituted silylenes, silyl radicals, and silanes

H. Schlegel, 1984 .

Sequential double ionization of molecules by strong laser fields simulated with time-dependent configuration interaction.

H. Schlegel, Wen Li, Paul Hoerner, 2021, The Journal of chemical physics.

Effect of spin-orbit coupling on strong field ionization simulated with time-dependent configuration interaction.

H. Schlegel, Mi -Kyung Lee, Wen Li, 2020, The Journal of chemical physics.

Temperature-dependent scaling and current-dependent non-ohmic behaviour between integer quantum Hall plateaux

F. Ahlers, P. Svoboda, H. Schlegel, 1993 .

Spin Contamination in Inorganic Chemistry Calculations

H. Schlegel, H. Hratchian, J. L. Sonnenberg, 2009 .

Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations.

G. Voth, H. Schlegel, Kim F. Wong, 2009, Journal of chemical theory and computation.

Selective Photodissociation of Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory.

H. Schlegel, C. Turro, S. Mazumder, 2015, Inorganic chemistry.

Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)].

G. Scuseria, M. Frisch, H. Schlegel, 2005, The Journal of chemical physics.

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

Michael J. Frisch, Gustavo E. Scuseria, H. Bernhard Schlegel, 2003 .

Some reasons not to use spin projected density functional theory

H. Bernhard Schlegel, H. Schlegel, Joanne M. Wittbrodt, 1996 .

Calculated pKa Values for a Series of Aza- and Deaza-Modified Nucleobases

H. Schlegel, C. Chow, Alan J Mlotkowski, 2023, The journal of physical chemistry. A.

Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”

H. Schlegel, 2000 .

Computational Bottlenecks in Molecular Orbital Calculations

M. Frisch, H. Schlegel, 1991 .

A redundant internal coordinate algorithm for optimization of periodic systems

Gustavo E. Scuseria, H. Bernhard Schlegel, G. Scuseria, 2001 .

Ab initio calculations on (SiH3)2F+: stability in the gas phase and model for bridging fluorine atom in ion-implanted amorphous silicon

H. Schlegel, J. Bicerano, Edgar W. Ignacio, 1986 .

An ab initio direct classical trajectory study of s-tetrazine photodissociation

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2002 .

Can Metallapyrimidines Be Aromatic? A Computational Study into a New Class of Metallacycles.

Richard L. Lord, H. Schlegel, Brian T. Psciuk, 2012, Journal of Chemical Theory and Computation.

Some thoughts on reaction-path following

H. Bernhard Schlegel, H. Schlegel, 1994 .

Magnetoconductivity of disordered two dimensional tight binding electrons in CPA

V. Bryksin, H. Schlegel, P. Kleinert, 1993 .

The Magnetoconductivity of a Disordered Two-Dimensional Electron Gas in the Coherent-Potential Approximation

V. Bryksin, H. Schlegel, P. Kleinert, 1994 .

DFT Investigation of Ligand Photodissociation in [RuII(tpy)(bpy)(py)]2+ and [RuII(tpy)(Me2bpy)(py)]2+ Complexes.

H. Schlegel, C. Turro, Jeremy J. Kodanko, 2018, Inorganic chemistry.

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method.

H. Schlegel, H. Hratchian, 2005, Journal of chemical theory and computation.

Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)

H. Bernhard Schlegel, Ödön Farkas, H. Schlegel, 2002 .

First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials

H. Bernhard Schlegel, J. Stephen Binkley, John A. Pople, 1984 .

Structure and reactivity of diamidoiron(III) hydroperoxide. The mechanism of oxygen-atom transfer to ammonia

H. Schlegel, M. Su, R. D. Bach, 1993 .

Ab initio QM/MM study of class A beta-lactamase acylation: dual participation of Glu166 and Lys73 in a concerted base promotion of Ser70.

Samy O Meroueh, H. Schlegel, S. Meroueh, 2005, Journal of the American Chemical Society.

X-ray crystal structure of the acylated beta-lactam sensor domain of BlaR1 from Staphylococcus aureus and the mechanism of receptor activation for signal transduction.

C. Schulze-Briese, H. Schlegel, C. Birck, 2004, Journal of the American Chemical Society.

Steepest descent reaction path integration using a first-order predictor-corrector method.

M. Frisch, H. Schlegel, H. Hratchian, 2010, The Journal of chemical physics.

Path optimization by a variational reaction coordinate method. II. Improved computational efficiency through internal coordinates and surface interpolation.

H. Schlegel, A. Birkholz, 2016, The Journal of chemical physics.

Exploration of some refinements to geometry optimization methods

H. Bernhard Schlegel, Adam B. Birkholz, H. Schlegel, 2016, Theoretical Chemistry Accounts.

Coordinate reduction for exploring chemical reaction paths

H. Schlegel, A. Birkholz, H. Bernhard Schlegel, 2012, Theoretical Chemistry Accounts.

Geometry optimization methods for modeling large molecules

H. Bernhard Schlegel, Ödön Farkas, H. Schlegel, 2003 .

Methods for optimizing large molecules. II. Quadratic search

H. Bernhard Schlegel, Ödön Farkas, H. Schlegel, 1999 .

Methods for geometry optimization of large molecules. I. An O(N2) algorithm for solving systems of linear equations for the transformation of coordinates and forces

H. Bernhard Schlegel, Ödön Farkas, H. Schlegel, 1998 .

A comparison of geometry optimization with internal, cartesian, and mixed coordinates

H. Schlegel, 1992 .

Ab initio study of the structures, properties, and heats of formation of fluorochloromethanes and -silanes, CH4-m-nFmCln and SiH4-m-nFmCln (m + n = 0-4)

H. Schlegel, Edgar W. Ignacio, 1992 .

Heats of Formation of SiHmCln Calculated by ab initio Molecular Orbital Methods.

H. Schlegel, M. Su, 1993 .

Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations

H. Schlegel, Xiaosong Li, R. Levis, 2004 .

Geometry Optimization on Potential Energy Surfaces

H. Bernhard Schlegel, H. Schlegel, 1995 .

Electronic excitations in anti-aromatic dehydro[12]- and aromatic dehydro[18]annulenes: a time-dependent density functional theory study

H. Schlegel, S. Anand, 2006 .

Using Stationary Points on Potential Energy Surfaces to Model Intermolecular Interactions and Retention in Gas Chromatography

H. Schlegel, H. Hratchian, N. Trease, 2004, Chromatographia.

An MC-SCF study of the thermal cycloaddition of two ethylenes

Fernando Bernardi, Michael A. Robb, H. Bernhard Schlegel, 1985 .

Insight into the complex and dynamic process of activation of matrix metalloproteinases.

L. Kotra, H. Schlegel, Y. Shimura, 2001, Journal of the American Chemical Society.

Matrix metalloproteinase 2 inhibition: combined quantum mechanics and molecular mechanics studies of the inhibition mechanism of (4-phenoxyphenylsulfonyl)methylthiirane and its oxirane analogue.

Thom Vreven, Peng Tao, H. Schlegel, 2009, Biochemistry.

Computational Study of the Radical Mediated Mechanism of the Formation of C8, C5, and C4 Guanine:Lysine Adducts in the Presence of the Benzophenone Photosensitizer.

Barbara H. Munk, H. Schlegel, Bishnu Thapa, 2016, Chemical research in toxicology.

Empirical Valence-Bond Models for Reactive Potential Energy Surfaces Using Distributed Gaussians.

H. Schlegel, J. L. Sonnenberg, 2006, Journal of chemical theory and computation.

Controlling the strong field fragmentation of ClCHO+ using two laser pulses –an ab initio molecular dynamics simulation

Xuetao Shi, H. Bernhard Schlegel, H. Schlegel, 2018, J. Comput. Chem..

Observing the Transition from Stark-Shifted, Strong-Field Resonance to Nonadiabatic Excitation†

H. Schlegel, R. Levis, D. Romanov, 2010 .

A single transition state serves two mechanisms. The branching ratio for CH2O*- + CH3Cl on improved potential energy surfaces.

Jie Li, Sason Shaik, J. Li, 2006, The journal of physical chemistry. A.

A single transition state serves two mechanisms: an ab initio classical trajectory study of the electron transfer and substitution mechanisms in reactions of ketyl radical anions with alkyl halides.

S. Shaik, H. Schlegel, V. Bakken, 2001, Journal of the American Chemical Society.

Ab initio computation of force constants. The second and third period hydrides

H. Schlegel, F. Bernardi, S. Wolfe, 1975 .

Initio Study of the Reactions between Methane and OH , H , and 3 O

H. Schlegel, C. Gonzalez, J. J. W. McDoual, 2001 .

Ab initio study of the CO2 dimer and the CO2 ion complexes (CO2)2+ and (CO2)3+

H. Schlegel, M. Mckee, A. Illies, 1987 .

A comparative quantum chemical investigation of the bonding in first and second row ylides

H. Schlegel, F. Bernardi, M. Whangbo, 1977 .

Investigation of the electronic, photosubstitution, redox, and surface properties of new ruthenium(II)-containing amphiphiles.

H. Schlegel, R. Shanmugam, C. Verani, 2011, Inorganic Chemistry.

The Bond Dissociation Energy of the N-O Bond.

H. Schlegel, R. D. Bach, 2021, The journal of physical chemistry. A.

The mechanisms of rectification in Au|molecule|Au devices based on Langmuir-Blodgett monolayers of iron(III) and copper(II) surfactants.

H. Schlegel, G. Mao, Lingxiao Xie, 2014, Angewandte Chemie.

Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium, and Lutetium Complexes Bearing eta(2)-Pyrazolato Ligands: Development of a New Class of Precursors for Doping Semiconductors.

H. Schlegel, T. Kuech, C. Winter, 1999, Inorganic chemistry.

Immobilization of an Amphiphilic Molecular Cobalt Catalyst on Carbon Black for Ligand-Assisted Water Oxidation.

H. Schlegel, J. Niklas, O. Poluektov, 2018, Inorganic chemistry.

Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra.

H. Schlegel, H. Hratchian, P. Hay, 2005, The journal of physical chemistry. A.

Ab initio molecular orbital calculations on silaethylene, H2SiCH2. The theoretical infrared spectrum

H. Schlegel, K. Mislow, S. Wolfe, 1975 .

A bioinspired cobalt catalyst based on a tripodal imidazole/pyridine platform capable of water reduction and oxidation.

H. Schlegel, Y. Losovyj, Bishnu Thapa, 2023, Journal of inorganic biochemistry.

TD-CI simulation of the strong-field ionization of polyenes.

H. Schlegel, Jason A. Sonk, 2012, The journal of physical chemistry. A.

Distinct Proton and Water Reduction Behavior with a Cobalt(III) Electrocatalyst Based on Pentadentate Oximes.

H. Schlegel, R. Staples, S. Mazumder, 2015, Angewandte Chemie.

Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations.

H. Schlegel, 2023, The journal of physical chemistry. A.

Computational Study of the Oxidation of Guanine to Form 5-Carboxyamido-5-formamido-2-iminohydantoin (2Ih).

H. Schlegel, Sebastien P. Hebert, 2019, Chemical research in toxicology.

Computational Study of the Formation of C8, C5 and C4 Guanine:Lysine Adducts via Oxidation of Guanine by Sulfate Radical Anion.

Barbara H. Munk, H. Schlegel, Bishnu Thapa, 2019, The journal of physical chemistry. A.

Computational Study of the pH-Dependent Competition between Carbonate and Thymine Addition to the Guanine Radical.

H. Schlegel, Sebastien P. Hebert, Bernhard Schlegel, 2018, Chemical research in toxicology.

Analytical gradients for unrestricted Hartree–Fock and second order Mo/ller–Plesset perturbation theory with single spin annihilation

H. Schlegel, J. McDouall, 1989 .

Application of the CI-Singles Method in Predicting the Energy, Properties, and Reactivity of Molecules in Their Excited States

H. Schlegel, J. B. Foresman, 1993 .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

M. Frisch, H. Schlegel, P. Y. Ayala, 1996, J. Comput. Chem..

Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential.

H. Schlegel, Pascal Krause, H. Bernhard Schlegel, 2014, The Journal of chemical physics.

Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms.

H. Schlegel, A. Birkholz, 2015, The Journal of chemical physics.

The 1-bicyclo[1.1.1]pentyl cation as a CH+ · trimethylenemethane complex

J. Chandrasekhar, H. Schlegel, P. Schleyer, 1978 .

Following Reaction Pathways Using a Damped Classical Trajectory Algorithm

Hrant P. Hratchian, H. Schlegel, H. Hratchian, 2002 .

Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics †

G. Voth, H. Schlegel, S. Iyengar, 2003 .

Ab initio molecular dynamics study of the reaction between Th(+) and H(2)O.

H. Schlegel, Jia Zhou, 2010, The journal of physical chemistry. A.

A toolkit to assist ONIOM calculations

Peng Tao, H. Bernhard Schlegel, H. Schlegel, 2010, J. Comput. Chem..

Combined Experimental and Computational Investigation of the Mechanism of Nickel-Catalyzed Three-Component Addition Processes

H. Schlegel, J. Montgomery, H. Hratchian, 2004 .

Common basis for the mechanism of metallo and non-metallo KDO8P synthases.

H. Schlegel, Peng Tao, D. Gatti, 2010, Journal of inorganic biochemistry.

Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

H. Schlegel, 2003, J. Comput. Chem..

Following gradient extremal paths

H. Bernhard Schlegel, H. Schlegel, 1992 .

Electronic factors influencing the activation barrier of the Diels-Alder reaction. An ab initio study

H. Schlegel, R. D. Bach, J. McDouall, 1989 .

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2000 .

Stereoselective glycosylation reactions with 2-deoxyglucose: a computational study of some catalysts.

Hien M. Nguyen, H. Schlegel, Spencer Haisha, 2023, Computational & theoretical chemistry.

Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation

H. Schlegel, J. Niklas, O. Poluektov, 2016, Chemical science.

Additions and Corrections - Effect of Electron Correlation on Theoretical Equilibrium Geometries. 2. Comparison of Third-Order Perturbation and Configuration Interaction Results with Experiment

J. Pople, H. Schlegel, D. Defrees, 1983 .

Molecular dynamics of methylamine, methanol, and methyl fluoride cations in intense 7 micron laser fields.

Bishnu Thapa, H. Schlegel, Bishnu Thapa, 2014, The journal of physical chemistry. A.

Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics †

G. Voth, H. Schlegel, S. Iyengar, 2003 .

Ab initio classical trajectory study of the dissociation of neutral and positively charged methanimine (CH2NHn+ n = 0-2).

H. Schlegel, Jia Zhou, 2009, The journal of physical chemistry. A.

A toolkit to assist ONIOM calculations

H. Schlegel, Peng Tao, 2010, Journal of Computational Chemistry.

Matrix metalloproteinase 2 (MMP2) inhibition: DFT and QM/MM studies of the deprotonation-initialized ring-opening reaction of the sulfoxide analogue of SB-3CT.

Peng Tao, H. Schlegel, Peng Tao, 2010, The journal of physical chemistry. B.

Lysine carboxylation in proteins: OXA-10 beta-lactamase.

J. Li, H. Schlegel, T. Vreven, 2005, Proteins.

Chemical dynamics of symmetric and asymmetric reaction coordinates

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .