K. Peterson

发表

A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods

Hans-Joachim Werner, Kirk A. Peterson, H. Werner, 1992 .

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

Angela K. Wilson, Kirk A. Peterson, Thom H. Dunning, 2001 .

Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements

K. Peterson, 2003 .

Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements

H. Stoll, M. Dolg, K. Peterson, 2003 .

On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions.

B. Shepler, H. Stoll, K. Peterson, 2006, The journal of physical chemistry. A.

Cavity Ringdown Spectroscopy of cis-cis HOONO and the HOONO/HONO2 Branching Ratio in the Reaction OH + NO2 + M

Andrew K. Mollner, S. Sander, J. S. Francisco, 2003 .

Effect of the Ar-Ni(s) potential on the cross section for Ar+CH4/Ni{111} collision-induced desorption and the need for a more accurate CH4/Ni{111} potential.

T. Windus, J. Kindt, W. Hase, 2005, The Journal of chemical physics.

Multiple bonds to gold: a theoretical investigation of XAuC (X = F, Cl, Br, I) molecules

K. Peterson, C. Puzzarini, 2005 .

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

Angela K. Wilson, Kirk A. Peterson, David E. Woon, 1993 .

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

Angela K. Wilson, Kirk A. Peterson, Thom H. Dunning, 2011 .

The CO molecule: the role of basis set and correlation treatment in the calculation of molecular properties

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 1997 .

Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements

Hans-Joachim Werner, Hermann Stoll, Kirk A. Peterson, 2011 .

Heats of Formation of CBr, CHBr, and CBr2 from Ab Initio Quantum Chemistry

W. A. Jong, D. Dixon, J. S. Francisco, 2002 .

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

D. Dixon, K. Peterson, D. Feller, 2012, Theoretical Chemistry Accounts.

Coupled Cluster Study of the Interactions of AnO2, AnO2+, and AnO22+ (An = U, Np) with N2 and CO.

E. Glendening, K. Peterson, Rulin Feng, 2020, Inorganic chemistry.

Probing Actinide Bonds in the Gas Phase

K. Peterson, M. Heaven, 2018 .

Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?

A. J. Arduengo, D. Dixon, K. Peterson, 2017, Chemistry.

Ab initio ro-vibronic spectroscopy of SiCCl (X̃(2)Π).

A. Mitrushchenkov, C. Léonard, K. Peterson, 2014, The Journal of chemical physics.

Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations?

G. Rauhut, K. Peterson, D. Feller, 2013, The Journal of chemical physics.

Explicitly correlated composite thermochemistry of transition metal species.

Kirk A. Peterson, J. Grant Hill, H. Werner, 2013, The Journal of chemical physics.

Chapter One - A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table

D. Dixon, K. Peterson, D. Feller, 2012 .

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

Kirk A. Peterson, Thom H. Dunning, David E. Woon, 1994 .

On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl

Branko Ruscic, Lawrence B. Harding, David Feller, 2002 .

Mercury Monoxide: A Systematic Investigation of Its Ground Electronic State

B. Shepler, K. Peterson, 2003 .

Ab initio thermochemistry involving heavy atoms: an investigation of the reactions Hg + IX (X = I, Br, Cl, O).

B. Shepler, K. Peterson, N. Balabanov, 2005, The journal of physical chemistry. A.

Quantitative computational thermochemistry of transition metal species.

Angela K. Wilson, Gideon Steyl, Angela K Wilson, 2007, The journal of physical chemistry. A.

Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd.

Michael Dolg, Hermann Stoll, Kirk A Peterson, 2007, The Journal of chemical physics.

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt.

Michael Dolg, Hermann Stoll, Kirk A Peterson, 2009, The Journal of chemical physics.

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.

Hans-Joachim Werner, Gerald Knizia, J Grant Hill, 2009, The Journal of chemical physics.

Energy-consistent pseudopotentials for the 5d elements--benchmark calculations for oxides, nitrides, and Pt(2).

H. Stoll, K. Peterson, D. Figgen, 2009, Journal of Physical Chemistry A.

Accurate thermochemistry for transition metal oxide clusters.

David A Dixon, Kirk A Peterson, Shenggang Li, 2009, The journal of physical chemistry. A.

Molecular core-valence correlation effects involving the post-d elements Ga-Rn: benchmarks and new pseudopotential-based correlation consistent basis sets.

Kirk A Peterson, K. Peterson, Kazim E Yousaf, 2010, The Journal of chemical physics.

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons.

David Feller, J Grant Hill, Kirk A Peterson, 2010, The Journal of chemical physics.

Refined theoretical estimates of the atomization energies and molecular structures of selected small oxygen fluorides.

D. Dixon, K. Peterson, D. Feller, 2010, Journal of Physical Chemistry A.

Ab initio coupled cluster determination of the heats of formation of C2H2F2, C2F2, and C2F4.

D. Dixon, K. Peterson, D. Feller, 2011, The journal of physical chemistry. A.

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies.

David Feller, J Grant Hill, Kirk A Peterson, 2011, The Journal of chemical physics.

Accurate variational calculations and analysis of the HOCl vibrational energy spectrum

V. Mandelshtam, S. Gray, J. Bowman, 1998 .

Gaussian Basis Sets for Quantum Mechanical (QM) Calculations

K. Peterson, 2009 .

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg.

J Grant Hill, Kirk A Peterson, K. Peterson, 2010, Physical chemistry chemical physics : PCCP.

Structures and heats of formation of simple alkali metal compounds: hydrides, chlorides, fluorides, hydroxides, and oxides for Li, Na, and K.

J. Gole, D. Dixon, K. Peterson, 2010, The journal of physical chemistry. A.

State-selected reaction of muonium with vibrationally excited H 2

B. C. Garrett, G. Schatz, D. Truhlar, 2012 .

Ground state spectroscopic and thermodynamic properties of AlO−, SiN−, CP−, BS−, BO−, and CN− from Mo/ller–Plesset perturbation theory

K. Peterson, R. Woods, 1989 .

An investigation of the HBCl+–BClH+ system by Mo/ller–Plesset perturbation theory

K. Peterson, R. Woods, 1988 .

Predictions of the rotational and vibrational spectra of SiF+, PO+, and NS+ by Mo/ller–Plesset perturbation theory

K. Peterson, R. Woods, 1988 .

Gaussian Basis Sets for Lanthanide and Actinide Elements

K. Dyall, K. Peterson, 2015 .

A complete active space self-consistent field multireference configuration interaction study of the low-lying excited states of BrO

J. S. Francisco, K. Peterson, Yumin Li, 2000 .

Spectroscopic properties of the X 1Σ+ and a 3Π electronic states of CF+, SiF+, and CCl+ by multireference configuration interaction

H. Werner, P. Rosmus, K. Peterson, 1990 .

Configuration interaction potential energy and dipole moment functions for thirteen 22 electron diatomics

K. Peterson, R. Woods, 1990 .

Spectroscopic constants and dipole moment functions of the 22 electron dications SiNe++, PF++, SO++, NCl++, and CAr++

K. Peterson, R. Woods, 1991 .

An ab initio study of the 24 electron radicals PF, SO, NCl, SF+, ClO+, SiF−, PO−, NS−, and CCl− in their X 3∑− electronic states

K. Peterson, R. Woods, 1990 .

Erratum: "A hierarchical family of three dimensional potential energy surfaces for He-CO" †J. Chem. Phys. 123, 084314 "2005…‡

K. Peterson, G. C. McBane, 2006 .

Comment on ‘Pople versus Dunning basis sets for group IA metal hydrides and some other second row hydrides: The case against a De Facto standard’ by R.A. Klein and M.A. Zottola [Chem. Phys. Lett. 419 (2006) 254–258]

K. Peterson, D. Feller, 2006 .

Heats of formation of xenon fluorides and the fluxionality of XeF(6) from high level electronic structure calculations.

W. D. de Jong, D. Dixon, K. Peterson, 2005, Journal of the American Chemical Society.

The alkaline earth dimer cations (Be2 +, Mg2 +, Ca2 +, Sr2 +, and Ba2 +). Coupled cluster and full configuration interaction studies†

H. Schaefer, Yi Zhang, K. Peterson, 2013 .

The use of explicitly correlated methods on XeF6 predicts a C3v minimum with a sterically active, free valence electron pair on Xe.

D. Dixon, H. Stoll, K. Peterson, 2012, The journal of physical chemistry. A.

An ab initio investigation of the spectroscopic properties of BCl, CS, CCl+, BF, CO, CF+, N2, CN−, and NO+

K. Peterson, R. Woods, 1987 .

Mercury chemical transformations in the gas, aqueous and heterogeneous phases: state-of-the-art science and uncertainties

G. Snider, P. Ariya, K. Peterson, 2009 .

Heats of formation and ionization energies of NHx, x=0–3

D. Dixon, K. Peterson, D. Feller, 2001 .

An ab initio investigation of the ground and low-lying singlet and triplet electronic states of XNO2 and XONO (X = Cl, Br, and I).

J. S. Francisco, K. Peterson, 2014, The Journal of chemical physics.

The role of triplet states in the long wavelength absorption region of bromine nitrate

C. E. Webster, J. S. Francisco, K. Peterson, 2003 .

Benchmark Calculations with Correlated Molecular Wave Functions. 11. Energetics of the Elementary Reactions F + H2, O + H2, and H‘ + HCl

T. Dunning, K. Peterson, 1997 .

An ab initio study of the low-lying electronic states of S3.

J. S. Francisco, K. Peterson, J. Lyons, 2006, The Journal of chemical physics.

The ab initio potential energy surface and vibrational-rotational energy levels of X 2Σ+ MgOH

S. Carter, K. Peterson, G. Theodorakopoulos, 2002 .

A THEORETICAL STUDY OF THE VIBRATIONAL ENERGY SPECTRUM OF THE HOCL/HCLO SYSTEM ON AN ACCURATE AB INITIO POTENTIAL ENERGY SURFACE

J. Bowman, K. Peterson, S. Skokov, 1999 .

The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data

B. C. Garrett, K. Peterson, S. L. Mielke, 1999 .

Use of Mo/ller-Plesset perturbation theory in molecular calculations: Spectroscopic constants of first row diatomic molecules

T. Dunning, K. Peterson, 1998 .

Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets

B. Ruscic, K. Peterson, D. Feller, 2015, Theoretical Chemistry Accounts.

Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3.

B. C. Garrett, G. Schatz, D. Schwenke, 2009, The journal of physical chemistry. A.

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

K. Peterson, Jan M. L. Martin, A. Karton, 2016, The Journal of chemical physics.

Correlation consistent basis sets for actinides. I. The Th and U atoms.

K. Peterson, 2015, The Journal of chemical physics.

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

Lai‐Sheng Wang, Jing Su, K. Peterson, 2016, The Journal of chemical physics.

Theoretical spectroscopy study of the low-lying electronic states of UX and UX(+), X = F and Cl.

K. Peterson, D. Bross, 2015, The Journal of chemical physics.

Are there stable excited triplet states of NCS−/CNS− and NCO−/CNO−?

G. Chambaud, K. Peterson, H. Gritli, 2015 .

An ab initio study of self-trapped excitons in α-quartz

H. Jónsson, M. Dupuis, K. Peterson, 2003 .

Probing the ionization potentials of the formaldehyde dimer.

K. Peterson, G. D. de Souza, 2020, The Journal of chemical physics.

Submillimeter wave spectroscopy of XeH+ and XeD+

K. Peterson, R. Woods, R. Petrmichl, 1991 .

Electronic Properties of UN and UN- from Photoelectron Spectroscopy and Correlated Molecular Orbital Theory.

Rachel M. Harris, D. Dixon, K. Peterson, 2022, Journal of Physical Chemistry A.

Accurate theoretical near-equilibrium potential energy and dipole moment surfaces of HgClO and HgBrO.

K. Peterson, N. Balabanov, 2004, The Journal of chemical physics.

Comment on “Atomization energies and enthalpies of formation of the SnBin (n=1–3) gaseous molecules by Knudsen cell mass spectrometry” [J. Chem. Phys. 116, 6957 (2002)]

H. Stoll, K. Peterson, D. Figgen, 2003 .

Coupled cluster spectroscopic properties and isomerization pathway for the cyanate/fulminate isomer pair, NCO−/CNO−

Youngshang Pak, K. Peterson, R. Woods, 1997 .

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene.

S. Hoffmann, M. Biczysko, M. Coreno, 2017, The Journal of chemical physics.

Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration.

D. Dixon, K. Peterson, A. McNeill, 2020, The Journal of chemical physics.

The photoelectron spectra of the isomeric 1- and 2-methyltetrazoles; their equilibrium structures and vibrational analysis by ab initio calculations.

S. Hoffmann, M. Coreno, C. Grazioli, 2018, The Journal of chemical physics.

The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations.

S. Hoffmann, M. Biczysko, M. Coreno, 2017, The Journal of chemical physics.

A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene.

S. Hoffmann, M. Biczysko, M. Coreno, 2017, The Journal of chemical physics.

Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene.

M. Biczysko, M. Coreno, C. Grazioli, 2016, The Journal of chemical physics.

Experimental and theoretical investigation of correlated fine structure branching ratios arising from state-selected predissociation of BrO (A2Π3/2).

K. Peterson, S. North, Kristin S. Dooley, 2014, Physical chemistry chemical physics : PCCP.

Chapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set Limit

K. Peterson, 2007 .

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

P. Knowles, H. Werner, K. Peterson, 2000 .

Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues.

V. Tyuterev, P. Szalay, K. Peterson, 2011, The Journal of chemical physics.

Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy?

V. Tyuterev, P. Szalay, K. Peterson, 2011, Physical chemistry chemical physics : PCCP.

ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers.

D. Dixon, M. Nguyen, J. S. Francisco, 2008, The journal of physical chemistry. A.

The unimolecular dissociation of the OH stretching states of HOCl: Comparison with experimental data

V. Mandelshtam, J. Bowman, K. Peterson, 2001 .

Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: the third-row atoms gallium through krypton.

Nathan J. DeYonker, K. Peterson, N. DeYonker, 2007, The journal of physical chemistry. A.

A multireference configuration interaction study of the low‐lying electronic states of ClO+2 and the X 1A1 state of ClO−2

H. Werner, K. Peterson, 1993 .

Perturbative inversion of the HOCl potential energy surface via singular value decomposition

J. Bowman, K. Peterson, S. Skokov, 1999 .

Test of a prototype eddy accumulator for measuring atmospheric vertical fluxes of water vapor and particulate sulfate

K. Peterson, J. L. Durham, R. E. Speer, 1985 .

Mercury and Reactive Halogens: The Thermochemistry of Hg + {Cl2, Br2, BrCl, ClO, and BrO}

K. Peterson, N. Balabanov, 2003 .

Thermodynamic properties of the XO(2), X(2)O, XYO, X(2)O(2), and XYO(2) (X, Y = Cl, Br, and I) isomers.

D. Dixon, M. Nguyen, J. S. Francisco, 2010, The journal of physical chemistry. A.

Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC+/0/.

Rachel M. Harris, D. Dixon, K. Peterson, 2022, The journal of physical chemistry. A.

Configuration interaction spectroscopic properties of X 2Σ+ HNC+ and X 2Π HCN+

K. Peterson, R. Woods, R. Mayrhofer, 1990 .

An ab initio investigation of the spectroscopic properties of ClF, ArF+, SF−, and ClO− in their ground electronic states

K. Peterson, R. Woods, 1990 .

Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD(T1) atomization energies of neutral H,C,O‐compounds

Y. Minenkov, L. Cavallo, K. Peterson, 2022, J. Comput. Chem..

Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study.

M. Biczysko, K. Peterson, M. Palmer, 2017, The journal of physical chemistry. A.

Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes.

B. Ruscic, G. Bacskay, K. Peterson, 2023, The journal of physical chemistry. A.

Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium.

D. Dixon, D. Shuh, K. Peterson, 2019, Inorganic chemistry.

Gas Phase Hydrolysis and Oxo-Exchange of Actinide Dioxide Cations: Elucidating Intrinsic Chemistry from Protactinium to Einsteinium.

D. Dixon, K. Peterson, J. Gibson, 2019, Chemistry.

Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2(+), UO2(2+), and UO2(.).

D. Dixon, K. Peterson, J. Gibson, 2015, The journal of physical chemistry. A.

Complete active space self‐consistent field potential energy surfaces, dipole moment functions, and spectroscopic properties of O3, CF2, NO−2, and NF+2

Rudolph C. Mayrhofer, Edwin L. Sibert, Kirk A. Peterson, 1991 .

A coupled cluster study of the structures, spectroscopic properties, and isomerization path of NCS− and CNS−

Youngshang Pak, K. Peterson, R. Woods, 1995 .

An extended basis set ab initio study of Li+(H2O)n, n=1–6

David Feller, Rick A. Kendall, Eric D. Glendening, 1994 .

Reactions of lanthanide atoms with oxygen difluoride and the role of the Ln oxidation state.

D. Dixon, K. Peterson, Mingyang Chen, 2014, Inorganic chemistry.

Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

Cristina Puzzarini, Kirk A. Peterson, K. Peterson, 2005 .

Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations.

S. Hoffmann, M. Biczysko, M. Coreno, 2015, The Journal of chemical physics.

The nature of halogen...halogen synthons: crystallographic and theoretical studies.

Brendan Twamley, Kirk A Peterson, B. Twamley, 2006, Chemistry.

Accurate potential energy curves for the group 12 dimers Zn2, Cd2, and Hg2

P. Schwerdtfeger, K. Peterson, D. Figgen, 2011 .

Does the 4f electron configuration affect molecular geometries? A joint computational, vibrational spectroscopic, and electron diffraction study of dysprosium tribromide.

K. Peterson, Z. Varga, M. Hargittai, 2009, Inorganic chemistry.

The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller–Peterson–Dixon Composite Method

D. Dixon, K. Peterson, D. Feller, 2016 .

A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2

A. Mitrushchenkov, J. S. Francisco, K. Peterson, 2008 .

Spectroscopic and theoretical studies of UN and UN.

K. Peterson, M. Heaven, R. A. VanGundy, 2020, The Journal of chemical physics.

Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N2 and NO.

P. Armentrout, K. Peterson, Richard M Cox, 2019, The Journal of chemical physics.

Bond energies of ThO(+) and ThC(+): A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO.

P. Armentrout, K. Peterson, Richard M Cox, 2016, The Journal of chemical physics.

Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides.

D. Dixon, K. Peterson, K. Christe, 2019, Inorganic chemistry.

Actinyl cation-cation interactions in the gas phase: an accurate thermochemical study.

E. Glendening, K. Peterson, Rulin Feng, 2019, Physical chemistry chemical physics : PCCP.

A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2.

D. Dixon, K. Peterson, J. Gibson, 2020, Inorganic Chemistry.

Prediction of vibrational frequencies of UO2(2+) at the CCSD(T) level.

W. D. de Jong, D. Dixon, K. Peterson, 2008, The journal of physical chemistry. A.

Guided Ion Beam Studies of the Thorium Monocarbonyl Cation Bond Dissociation Energy and Theoretical Unveiling of Different Isomers of [Th,O,C]+ and Their Rearrangement Mechanism.

P. Armentrout, K. Peterson, A. Kafle, 2021, Inorganic chemistry.

Spectroscopic investigations of ThF and ThF+.

K. Peterson, M. Heaven, I. Antonov, 2012, The Journal of chemical physics.

Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

Branko Ruscic, David Feller, Kirk A. Peterson, 2013, Theoretical Chemistry Accounts.

Experimental and theoretical investigation of correlated fine structure branching ratios arising from state-selected predissociation of BrO ( A 2 P 3 / 2 )

K. Peterson, S. North, Kristin S. Dooley, 2013 .

Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride

Kirk A. Peterson, K. Peterson, L. Dang, 1995 .

Gas Phase Properties of MX2 and MX4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium.

D. Dixon, K. Peterson, L. Andrews, 2015, The journal of physical chemistry. A.

A systematic ab initio study of the structure and vibrational spectroscopy of HgCl2, HgBr2, and HgBrCl

K. Peterson, N. Balabanov, 2003 .

Is near-"spectroscopic accuracy" possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga-Kr.

Nathan J. DeYonker, K. Peterson, N. DeYonker, 2013, The Journal of chemical physics.

Multireference configuration interaction calculations of the low‐lying electronic states of ClO2

H. Werner, K. Peterson, 1992 .

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

D. Dixon, K. Peterson, J. Hill, 2018, The journal of physical chemistry. A.

Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH.

Nathan J. DeYonker, T. Crawford, H. Schaefer, 2005, The Journal of chemical physics.

The photodissociation of ClO2: Potential energy surfaces of OClO→Cl+O2

H. Werner, K. Peterson, 1996 .

Accurate ab initio near-equilibrium potential energy and dipole moment functions of the X 2B1 and first excited 2A2 electronic states of OClO and OBrO

K. Peterson, 1998 .

Re-examination of atomization energies for the Gaussian-2 set of molecules

K. Peterson, D. Feller, 1999 .

Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding.

P. Armentrout, K. Peterson, 2020, Inorganic chemistry.

A highly accurate potential energy curve for the mercury dimer.

F. Calvo, P. Schwerdtfeger, K. Peterson, 2010, The Journal of chemical physics.

ELECTRONIC STRUCTURE OF SODIUM NITRATE : INVESTIGATIONS OF LASER DESORPTION MECHANISMS

W. Hess, K. Peterson, M. I. Mccarthy, 1996 .

Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au)

K. Peterson, Qing Lu, 2020, Theoretical Chemistry Accounts.

The group 12 metal chalcogenides: an accurate multireference configuration interaction and coupled cluster study

B. Shepler, K. Peterson, J. Singleton, 2007 .

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements.

J Grant Hill, Kirk A Peterson, K. Peterson, 2017, The Journal of chemical physics.

A theoretical study of the low-lying electronic states of OIO and the ground states of IOO and OIO−

K. Peterson, 2010 .

The microwave spectrum of PO+: Comparison to SiF+

K. Peterson, R. Woods, R. Petrmichl, 1991 .

Spectroscopic properties of OCS and OCCl+ by Mo/ller–Plesset perturbation theory and configuration interaction

K. Peterson, R. Woods, R. Mayrhofer, 1991 .

The microwave spectrum of SiF

K. Peterson, R. Woods, R. Petrmichl, 1988 .

Accurate bond dissociation energies (D 0) for FHF− isotopologues

P. Botschwina, H. Stoll, K. Peterson, 2013 .

Experiments and Theory on the Thermal Decomposition of CHCl3 and the Reactions of CCl2

K. P. Lim, D. Dixon, S. Klippenstein, 1997 .

Ab initio characterization of the HCOx (x = -1, 0, +1) species: structures, vibrational frequencies, CH bond dissociation energies, and HCO ionization potential and electron affinity

T. Dunning, K. Peterson, T. Mourik, 2000 .

BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. VIII. BOND ENERGIES AND EQUILIBRIUM GEOMETRIES OF THE CHN AND C2HN (N=1-4) SERIES

T. Dunning, K. Peterson, 1997 .

Correction to “Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2, and C2F4”

D. Dixon, K. Peterson, D. Feller, 2011 .

Probing the limits of accuracy in electronic structure calculations: is theory capable of results uniformly better than "chemical accuracy"?

David Feller, Kirk A Peterson, K. Peterson, 2007, The Journal of chemical physics.

A spectroscopic case for SPSi detection: The third-row in a single molecule.

J. S. Francisco, K. Peterson, R. Fortenberry, 2016, The Journal of chemical physics.

BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. VII: BINDING ENERGY AND STRUCTURE OF THE HF DIMER

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 1995 .

A theoretical spectroscopic study of HeI and HeBr.

C. Léonard, K. Peterson, F. Le Quéré, 2005, Physical chemistry chemical physics : PCCP.

Low-lying electronic states of FeNC and FeCN: a theoretical journey into isomerization and quartet/sextet competition.

Nathan J. DeYonker, W. D. Allen, H. Schaefer, 2004, The Journal of chemical physics.

Ionization potentials for the H2CO trimer.

K. Peterson, G. D. de Souza, 2021, The Journal of chemical physics.

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

B. Ruscic, K. Peterson, D. Feller, 2013, Theoretical Chemistry Accounts.

Correlation consistent basis sets for lanthanides: The atoms La-Lu.

K. Peterson, Qing Lu, 2016, The Journal of chemical physics.

Electron binding energies of dipole-bound anions at the coupled cluster level with single, double, and triple excitations: HCN− and HNC−

M. Gutowski, K. Peterson, 2002 .

BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. III: CONFIGURATION INTERACTION CALCULATIONS ON FIRST ROW HOMONUCLEAR DIATOMICS

Rick A. Kendall, Kirk A. Peterson, Thom H. Dunning, 1993 .

The potential energy and dipole moment surfaces of NF2 and O−3 by complete active space self‐consistent field

K. Peterson, R. Woods, R. Mayrhofer, 1990 .

The electron affinity of the uranium atom.

Rachel M. Harris, K. Peterson, Gaoxiang Liu, 2021, The Journal of chemical physics.

A coupled cluster study of the spectroscopic properties and electric dipole moment functions of nitrous sulfide

Youngshang Pak, K. Peterson, R. Woods, 1996 .

Accurate ab initio ro-vibronic spectroscopy of the X̃2Π CCN radical using explicitly correlated methods.

Kirk A Peterson, A. Mitrushchenkov, K. Peterson, 2011, The Journal of chemical physics.

Ab initio ro-vibronic spectroscopy of the Π2 PCS radical and Σ+1PCS- anion.

A. Mitrushchenkov, J. S. Francisco, K. Peterson, 2016, The Journal of chemical physics.

Heats of formation of CCl and CCl2 from ab initio quantum chemistry

D. Dixon, K. Peterson, 2001 .

Accurate multireference configuration interaction calculations on the lowest 1Σ+ and 3Π electronic states of C2, CN+, BN, and BO+

K. Peterson, 1995 .

Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.

Hans-Joachim Werner, Kirk A Peterson, H. Werner, 2008, The Journal of chemical physics.

Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H2 and Ar–HCl

T. Dunning, K. Peterson, D. Woon, 1998 .

Coupled cluster prediction of vibrational band intensities for SiF2 and PF2

Youngshang Pak, K. Peterson, R. Woods, 1997 .

H+H2 thermal reaction: a convergence of theory and experiment.

Donald G Truhlar, B. C. Garrett, Kirk A Peterson, 2003, Physical review letters.

Thermal Reaction : A Convergence of Theory and Experiment

B. C. Garrett, D. Truhlar, D. Schwenke, 2003 .

Determination of the rate constant for sulfur recombination by quasiclassical trajectory calculations.

S. Du, J. S. Francisco, B. Shepler, 2008, The Journal of chemical physics.

Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides

Rick A. Kendall, Kirk A. Peterson, T. H. Dunning, 1993 .

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

B. C. Garrett, G. Schatz, D. Truhlar, 2011, Science.

The Molpro quantum chemistry package.

Guntram Rauhut, Daniel Kats, Frederick R Manby, 2020, The Journal of chemical physics.

Theoretical dipole moment functions involving the a 3Π and a’ 3Σ+ states of carbon monoxide

K. Peterson, R. Woods, 1990 .

The bound state spectrum of HOBr up to the dissociation limit: Evolution of saddle-node bifurcations

Tarek Azzam, M. Joyeux, K. Peterson, 2003 .

An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment

J. Bowman, K. Peterson, S. Skokov, 1998 .

Should bromoform absorb at wavelengths longer than 300 nm

J. S. Francisco, K. Peterson, 2002 .

Hydrogen fluoride: a critical comparison of theoretical and experimental results

K. Peterson, D. Feller, 1997 .

Accurate ab initio spectroscopic and thermodynamic properties of BBrx and HBBrx (x=0, +1, −1)

J. S. Francisco, K. Peterson, B. Flowers, 2001 .

Optimized auxiliary basis sets for explicitly correlated methods.

Kirk A Peterson, K. Peterson, Kazim E Yousaf, 2008, The Journal of chemical physics.

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn.

Kirk A Peterson, K. Peterson, Nikolai B Balabanov, 2005, The Journal of chemical physics.

Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn.

K. Peterson, Brian A Finney, 2019, The Journal of chemical physics.

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 .

Ab initio investigation of the N2–HF complex: Accurate structure and energetics

T. H. Dunning, K. Peterson, D. Woon, 1996 .

Computational Modeling of Hydrogen-Bonded Molecules. Considerations for Electronic Structure Calculations

T. Dunning, K. Peterson, T. Mourik, 2000 .

An ab initio study of the lowest electronic states of yttrium dicarbide, YC2.

K. Peterson, C. Puzzarini, 2005, The Journal of chemical physics.

Benchmark calculations on the adiabatic ionization potentials of M-NH(3) (M=Na,Al,Ga,In,Cu,Ag).

D. Dixon, K. Peterson, Shenggang Li, 2008, The Journal of chemical physics.

Ab initio potential energy surface and vibrational-rotational energy levels of X2Σ+ CaOH

Jacek Koput, Kirk A. Peterson, K. Peterson, 2002 .

Electron correlation methodology

K. Peterson, A. Wilson, 2007 .

Potential energy surfaces for the 3A″ and 3A′ electronic states of the O(3P)+HCl system

K. Peterson, B. Ramachandran, 2003 .

Does chlorine peroxide absorb below 250 nm?

J. S. Francisco, K. Peterson, 2004, The Journal of chemical physics.

The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets

Angela K. Wilson, Tanja van Mourik, Kirk A. Peterson, 1998 .

Interaction of Th with H0/-/+: Combined Experimental and Theoretical Thermodynamic Properties.

D. Dixon, K. Peterson, Zhaoguo Zhu, 2022, The journal of physical chemistry. A.

Improving the theoretical description of Ln(III)/An(III) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity.

K. Peterson, Robert C. Chapleski, V. Bryantsev, 2021, Physical chemistry chemical physics : PCCP.

Calculated Ionization Potentials of MO3 and MO2 for M = U, Mo, W and Nd.

D. Dixon, K. Peterson, Monica Vasiliu, 2020, The journal of physical chemistry. A.

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.

On the Development of Accurate Gaussian Basis Sets for f-Block Elements

Kirk A. Peterson, John Grant Hill, K. Peterson, 2018 .

Guided ion beam and theoretical studies of the bond energy of SmS.

P. Armentrout, K. Peterson, M. Demireva, 2017, The Journal of chemical physics.

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium.

D. Dixon, K. Peterson, J. Gibson, 2017, Chemistry.

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

Kirk A Peterson, K. Peterson, Rulin Feng, 2017, The Journal of chemical physics.

Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.

M. Biczysko, J. S. Francisco, K. Peterson, 2017, The Journal of chemical physics.

Benchmark-Quality Atomization Energies for BeH and BeH2.

D. Dixon, K. Peterson, Monica Vasiliu, 2017, Journal of chemical theory and computation.

Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works.

D. Dixon, K. Peterson, Zongtang Fang, 2017, Journal of chemical theory and computation.

Acidity of M(VI)O2(OH)2 for M = Group 6, 16, and U as Central Atoms.

D. Dixon, K. Peterson, Rulin Feng, 2017, The journal of physical chemistry. A.

Accurate calculation of the dissociation energy of the highly anharmonic system ClHCl(-).

P. Botschwina, K. Peterson, R. Oswald, 2015, The journal of physical chemistry. A.

Potential energy surfaces for the 3 A 9 and 3 A 8 electronic states of the O „ 3 P ... ¿ HCl system

K. Peterson, B. Ramachandran, 2003 .

The dipole moment and magnetic hyperfine properties of the excited A 2Σ+(3sσ) Rydberg state of nitric oxide

R. Miller, E. Glendening, K. Peterson, 1995 .

Benchmark calculations with correlated molecular wave functions XII. Core correlation effects on the homonuclear diatomic molecules B2-F2

Angela K. Wilson, Kirk A. Peterson, David E. Woon, 1997 .

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures.

David Feller, David A Dixon, Kirk A Peterson, 2008, The Journal of chemical physics.

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

Kirk A. Peterson, K. Peterson, Kazim E. Yousaf, 2009 .

Morphology evolution in polytetrafluoroethylene as a function of melt time and temperature. Part III. Effect of prior deformation

Jinglei Yang, P. Geil, K. Peterson, 2005 .

Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone

Hua Guo, D. Xie, K. Peterson, 2000 .

Basis Sets: Correlation Consistent Sets

T. Dunning, K. Peterson, D. Woon, 2002 .

Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods.

K. Peterson, N. Balabanov, 2006, The Journal of chemical physics.

Computer Simulation of Chloroform with a Polarizable Potential Model

Kirk A. Peterson, K. Peterson, L. Dang, 1997 .

Third row transition metal hexafluorides, extraordinary oxidizers, and Lewis acids: electron affinities, fluoride affinities, and heats of formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6.

David A Dixon, Kirk A Peterson, Shenggang Li, 2010, Inorganic chemistry.

Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3.

D. Dixon, K. Peterson, Mingyang Chen, 2019, The journal of physical chemistry. A.

Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4.

J. Harkless, D. Dixon, J. S. Francisco, 2007, The Journal of chemical physics.

Quantum calculations of the rate constant for the O(3P)+HCl reaction on new ab initio 3A″ and 3A′ surfaces

Joel M. Bowman, Kirk A. Peterson, J. Bowman, 2003 .

Bond Energies of UO + and UC + : Guided Ion Beam and Quantum Chemical Studies of the Reactions of Uranium Cation with O 2 and CO

P. Armentrout, K. Peterson, M. Demireva, 2023, Israel Journal of Chemistry.

The ab initio potential energy surface and vibrational–rotational energy levels of dilithium monoxide, Li2O

K. Peterson, J. Koput, 2002 .

A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H+H2 reaction ranging in quality from double-zeta to the complete basis set limit

B. C. Garrett, Bruce C. Garrett, Kirk A. Peterson, 2002 .

Sources of error in electronic structure calculations on small chemical systems.

T. Crawford, K. Peterson, D. Feller, 2006, The Journal of chemical physics.

The bismuth tetramer Bi4: the ν3 key to experimental observation.

H. Schaefer, K. Peterson, Preston R Hoobler, 2018, Physical chemistry chemical physics : PCCP.

An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set

K. Peterson, D. Feller, 1998 .

Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds

W. A. Jong, D. Dixon, K. Peterson, 2003 .

Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 2000 .

A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques.

E. Davidson, K. Peterson, D. Feller, 2014, The Journal of chemical physics.

High level coupled cluster determination of the structure, frequencies, and heat of formation of water.

K. Peterson, D. Feller, 2009, The Journal of chemical physics.

Accurate Calculations of the Electron Affinity and Ionization Potential of the Methyl Radical

D. Dixon, K. Peterson, D. Feller, 1997 .

Correlation consistent basis sets for explicitly correlated wavefunctions: pseudopotential-based basis sets for the post-d main group elements Ga-Rn.

J Grant Hill, Kirk A Peterson, K. Peterson, 2014, The Journal of chemical physics.

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

David Feller, Kirk A Peterson, K. Peterson, 2013, The Journal of chemical physics.

Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies

D. Dixon, K. Peterson, D. Feller, 2012 .

Accurate ab initio potential energy surfaces for the 3A'' and 3A' electronic states of the O(3P)+HBr system.

K. Peterson, F. R. Ornellas, Antonio G. S. de Oliveira-Filho, 2012, The Journal of chemical physics.

The CCSD(T) complete basis set limit for Ne revisited.

G. A. Petersson, K. Peterson, D. Feller, 2008, The Journal of chemical physics.

Chemical Transformation of Gaseous Elemental Hg in the Atmosphere

P. Ariya, K. Peterson, 2005 .

An accurate global ab initio potential energy surface for the X 1A′ electronic state of HOBr

K. Peterson, 2000 .

Low-lying excited states of HOOOCl and HOOOBr

J. S. Francisco, K. Peterson, 2000 .

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.

Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6.

D. Dixon, K. Peterson, Zongtang Fang, 2016, Journal of chemical theory and computation.

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom.

K. Peterson, D. Bross, P. Parmar, 2015, The Journal of chemical physics.

Composite thermochemistry of gas phase U(VI)-containing molecules.

K. Peterson, D. Bross, David H. Bross, 2014, The Journal of chemical physics.

The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

Manoj K. Kesharwani, Kirk A. Peterson, Manoj Kumar Kesharwani, 2014, 1411.6827.

Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements

K. Peterson, D. Bross, David H. Bross, 2014, Theoretical Chemistry Accounts.

Correlation Consistent Gaussian Basis Sets for H, B-Ne with Dirac-Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations.

K. Jordan, K. Peterson, Michael J. Deible, 2013, Journal of chemical theory and computation.

The kinetics study of the S + S2 → S3 reaction by the chaperone mechanism.

T. Germann, S. Du, J. S. Francisco, 2011, Journal of Chemical Physics.

Ab initio spectroscopic characterization of the HNNO and ONHN radicals.

J. S. Francisco, K. Peterson, 2011, The Journal of chemical physics.

Energy-consistent relativistic pseudopotentials for the 4d elements: atomic and molecular applications.

H. Stoll, K. Peterson, D. Figgen, 2008, The Journal of chemical physics.

Hg+Br-->HgBr recombination and collision-induced dissociation dynamics.

B. Shepler, K. Peterson, N. Balabanov, 2007, The Journal of chemical physics.

Ab initio prediction of the potential energy surface and vibration-rotation energy levels of BeH2.

K. Peterson, J. Koput, 2006, 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.

Calculation of Electron Affinities

T. Dunning, K. Peterson, T. Mourik, 2003 .

The ab initio potential energy surface and spectroscopic constants of HOCl

K. Peterson, J. Koput, 1998 .

ACCURATE AB INITIO NEAR-EQUILIBRIUM POTENTIAL ENERGY AND DIPOLE MOMENT FUNCTIONS OF HOCL AND HOBR

K. Peterson, 1997 .

Intrinsic Errors in Several ab Initio Methods: The Dissociation Energy of N2

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 1995 .

Spectroscopic and theoretical studies of ThCl and ThCl.

K. Peterson, M. Heaven, J. Bartlett, 2017, The Journal of chemical physics.

Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN.

A. Mitrushchenkov, K. Peterson, J. Hill, 2013, The Journal of chemical physics.

The Molecular Structures and Energetics of Cl2CO, ClCO, Br2CO, and BrCO

D. Dixon, J. S. Francisco, K. Peterson, 2000 .

Heats of Formation of Simple Boron Compounds

D. Dixon, K. Peterson, D. Feller, 1998 .

The Molecular Structure and Ionization Potential of Si2: The Role of the Excited States in the Photoionization of Si2

J. Gole, D. Dixon, K. Peterson, 2000 .

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

Kirk A. Peterson, Thom H. Dunning, T. Dunning, 2002 .

A hierarchical family of three-dimensional potential energy surfaces for He-CO.

K. Peterson, G. C. McBane, G. McBane, 2005, The Journal of chemical physics.

Chemically accurate thermochemistry of cadmium: An ab initio study of Cd + XY (X = H, O, Cl, Br; Y = Cl, Br).

B. Shepler, K. Peterson, 2006, The journal of physical chemistry. A.

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar.

J Grant Hill, Kirk A Peterson, K. Peterson, 2010, The Journal of chemical physics.

The Ionization Potential of Si2N and Si2O

J. Gole, D. Dixon, K. Peterson, 2002 .

Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water

Branko Ruscic, Lawrence B. Harding, David Feller, 2001 .

Structure and heats of formation of iodine fluorides and the respective closed-shell ions from CCSD(T) electronic structure calculations and reliable prediction of the steric activity of the free-valence electron pair in ClF6-, BrF6-, and IF6-.

D. Dixon, K. Peterson, K. Christe, 2008, Inorganic chemistry.

Thom H. Dunning, Jr.: Contributions to chemical theory and computing

Angela K. Wilson, Kirk A. Peterson, David E. Woon, 2014, Theoretical Chemistry Accounts.

Heats of formation of the H1,2OmSn (m, n = 0-3) molecules from electronic structure calculations.

D. Dixon, J. S. Francisco, K. Peterson, 2009, The journal of physical chemistry. A.

Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations.

K. Peterson, S. L. Mielke, F. R. Ornellas, 2013, The journal of physical chemistry. A.

The nature of halogen...halide synthons: theoretical and crystallographic studies.

B. Twamley, K. Peterson, R. Willett, 2007, The journal of physical chemistry. A.

Quantum scattering calculations of the O(1D)+HCl reaction using a new ab initio potential and extensions of J-shifting

J. Bowman, K. Peterson, Martina Bittererová, 2000 .

Predicting the Proton Affinities of H2O and NH3

T. Dunning, D. Dixon, S. Xantheas, 1998 .

Structures and Properties of the Products of the Reaction of Lanthanide Atoms with H2O: Dominance of the +II Oxidation State.

D. Dixon, K. Peterson, Mingyang Chen, 2016, The journal of physical chemistry. A.

Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis Sets

Kirk A. Peterson, J. Grant Hill, K. Peterson, 2012 .

A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere

B. C. Garrett, D. Dixon, S. Du, 2006 .

Absorption and Resonance Raman Study of the 2B1(X)−2A2(A) Transition of Chlorine Dioxide in the Gas Phase

H. Jónsson, K. Peterson, P. Reid, 1999 .

Ground-State Proton-Transfer Tautomer of the Salicylate Anion

P. Callis, A. Joly, K. Peterson, 1999 .

Determination of the guest radius of gyration in polymer blends: time-resolved measurements of excitation transport induced fluorescence depolarization

M. Fayer, K. Peterson, M. Ediger, 1985 .

Core-valence correlation effects for molecules containing first-row atoms. Accurate results using effective core polarization potentials

K. Peterson, A. Nicklass, 1998 .

Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches.

K. Peterson, G. D. de Souza, 2021, The journal of physical chemistry. A.

Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction.

D. Schwenke, K. Peterson, S. L. Mielke, 2005, The Journal of chemical physics.

Au as a Surrogate for F: The Case of UAu6 vs UF6.

P. Jena, K. Peterson, Zhaoguo Zhu, 2022, Journal of the American Chemical Society.

Electronic Structure and Anion Photoelectron Spectroscopy of Uranium-Gold Clusters UAun-, n = 3-7.

P. Jena, K. Peterson, Zhaoguo Zhu, 2023, The journal of physical chemistry. A.

ThAu2 -, ThAu2O-, and ThAuOH- anions: Photoelectron spectroscopic and theoretical characterization.

K. Peterson, Zhaoguo Zhu, Mary A Marshall, 2022, The Journal of chemical physics.

Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory.

P. Jerabek, P. Schwerdtfeger, K. Peterson, 2019, The journal of physical chemistry. A.

Magnetic Bistability of Molecules in Homogeneous Solution at Room Temperature

B. C. Garrett, G. Schatz, D. Truhlar, 2011, Science.

Mercury and Reactive Halogens: The Thermochemistry of Hg + {Cl2, Br2, BrCl, ClO, and BrO}.

K. Peterson, N. Balabanov, 2003 .

On the ionization energy of HfO.

J. M. Merritt, H. Stoll, K. Peterson, 2009, The journal of physical chemistry. A.

Molecular structure, spectroscopy and matrix photochemistry of fluorocarbonyl iodide, FC(O)I.

J. S. Francisco, K. Peterson, G. Argüello, 2004, Chemistry.

Bond energies of ThO(+) and ThC(+): A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO.

P. Armentrout, K. Peterson, Richard M Cox, 2016, The Journal of chemical physics.

Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

K. Peterson, C. Puzzarini, 2005 .

Accurate global potential energy surface and reaction dynamics for the ground state of HgBr2.

B. Shepler, K. Peterson, N. Balabanov, 2005, The journal of physical chemistry. A.

The kinetics study of the S + S2 → S3 reaction by the chaperone mechanism.

T. Germann, J. S. Francisco, K. Peterson, 2011, The Journal of chemical physics.

Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4).

D. Dixon, K. Peterson, Zongtang Fang, 2018, The journal of physical chemistry. A.