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Kirk A. Peterson - Publications

Affiliations: 
Chemistry Washington State University, Pullman, WA, United States 
Website:
https://chem.wsu.edu/faculty/peterson-kirk/
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299 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Andriola DM, Peterson KA. Coupled Cluster Study of the Heats of Formation of UF and the Uranium Oxyhalides, UOX (X = F, Cl, Br, I, and At). The Journal of Physical Chemistry. A. PMID 37657073 DOI: 10.1021/acs.jpca.3c04420  0.362
2023 Harris RM, Zhu Z, Tufekci BA, Jena P, Peterson KA, Bowen KH. Electronic Structure and Anion Photoelectron Spectroscopy of Uranium-Gold Clusters UAu, = 3-7. The Journal of Physical Chemistry. A. PMID 37590893 DOI: 10.1021/acs.jpca.3c03452  0.385
2023 Bross DH, Bacskay GB, Peterson KA, Ruscic B. Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes. The Journal of Physical Chemistry. A. 127: 704-723. PMID 36635235 DOI: 10.1021/acs.jpca.2c07897  0.747
2022 de Melo GF, Vasiliu M, Liu G, Ciborowski S, Zhu Z, Blankenhorn M, Harris R, Martinez-Martinez C, Dipalo M, Peterson KA, Bowen KH, Dixon DA. Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC. The Journal of Physical Chemistry. A. PMID 36508745 DOI: 10.1021/acs.jpca.2c06978  0.435
2022 Minenkov Y, Cavallo L, Peterson KA. 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. Journal of Computational Chemistry. PMID 36399072 DOI: 10.1002/jcc.27033  0.308
2022 de Melo GF, Vasiliu M, Liu G, Ciborowski S, Zhu Z, Blankenhorn M, Harris R, Martinez-Martinez C, Dipalo M, Peterson KA, Bowen KH, Dixon DA. Electronic Properties of UN and UN from Photoelectron Spectroscopy and Correlated Molecular Orbital Theory. The Journal of Physical Chemistry. A. PMID 36269194 DOI: 10.1021/acs.jpca.2c06012  0.454
2022 de Souza GLC, Peterson KA. A high level theory investigation on the lowest-lying ionization potentials of glycine (NHCHCOOH). Physical Chemistry Chemical Physics : Pccp. 24: 17751-17758. PMID 35843227 DOI: 10.1039/d2cp02397k  0.41
2022 Zhu Z, Marshall M, Bowen KH, Peterson KA. ThAu , ThAuO, and ThAuOH anions: Photoelectron spectroscopic and theoretical characterization. The Journal of Chemical Physics. 156: 054305. PMID 35135280 DOI: 10.1063/5.0079795  0.42
2022 Vasiliu M, Peterson KA, Marshall M, Zhu Z, Tufekci BA, Bowen KH, Dixon DA. Interaction of Th with H: Combined Experimental and Theoretical Thermodynamic Properties. The Journal of Physical Chemistry. A. 126: 198-210. PMID 34989579 DOI: 10.1021/acs.jpca.1c07598  0.465
2021 de Souza GLC, Peterson KA. Ionization potentials for the HCO trimer. The Journal of Chemical Physics. 155: 084304. PMID 34470342 DOI: 10.1063/5.0062822  0.38
2021 Ciborowski SM, Liu G, Blankenhorn M, Harris RM, Marshall MA, Zhu Z, Bowen KH, Peterson KA. The electron affinity of the uranium atom. The Journal of Chemical Physics. 154: 224307. PMID 34241193 DOI: 10.1063/5.0046315  0.397
2021 Kafle A, Armentrout PB, Battey SR, Peterson KA. 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. Inorganic Chemistry. PMID 34213318 DOI: 10.1021/acs.inorgchem.1c01012  0.837
2021 Feng R, Glendening ED, Peterson KA. Coupled Cluster Studies of Platinum-Actinide Interactions. Thermochemistry of PtAnO ( = 0-2 and An = U, Np, Pu). The Journal of Physical Chemistry. A. PMID 34114457 DOI: 10.1021/acs.jpca.1c03675  0.826
2021 Vasiliu M, Peterson KA, Dixon DA. Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules. The Journal of Physical Chemistry. A. PMID 33645983 DOI: 10.1021/acs.jpca.0c11393  0.395
2021 de Souza GLC, Peterson KA. Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches. The Journal of Physical Chemistry. A. PMID 33400511 DOI: 10.1021/acs.jpca.0c09116  0.328
2020 de Souza GLC, Peterson KA. Probing the ionization potentials of the formaldehyde dimer. The Journal of Chemical Physics. 152: 194305. PMID 33687222 DOI: 10.1063/5.0009658  0.501
2020 McNeill AS, Peterson KA, Dixon DA. Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration. The Journal of Chemical Physics. 153: 174304. PMID 33167656 DOI: 10.1063/5.0026876  0.383
2020 Vasiliu M, Peterson KA, Dixon DA. Calculated Ionization Potentials of MO and MO for M = U, Mo, W and Nd. The Journal of Physical Chemistry. A. PMID 32786993 DOI: 10.1021/Acs.Jpca.0C05925  0.515
2020 Werner HJ, Knowles PJ, Manby FR, Black JA, Doll K, Heßelmann A, Kats D, Köhn A, Korona T, Kreplin DA, Ma Q, Miller TF, Mitrushchenkov A, Peterson KA, Polyak I, et al. The Molpro quantum chemistry package. The Journal of Chemical Physics. 152: 144107. PMID 32295355 DOI: 10.1063/5.0005081  0.576
2020 Vasiliu M, Jian T, Gibson JK, Peterson KA, Dixon DA. A Computational Assessment of Actinide Dioxide Cations AnO for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]. Inorganic Chemistry. PMID 32212691 DOI: 10.1021/Acs.Inorgchem.9B03690  0.465
2020 Feng R, Glendening ED, Peterson KA. Coupled Cluster Study of the Interactions of AnO, AnO, and AnO (An = U, Np) with N and CO. Inorganic Chemistry. PMID 32186181 DOI: 10.1021/Acs.Inorgchem.9B03759  0.815
2020 Armentrout PB, Peterson KA. Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding. Inorganic Chemistry. PMID 32083480 DOI: 10.1021/Acs.Inorgchem.9B03488  0.483
2020 Battey SR, Bross DH, Peterson KA, Persinger TD, VanGundy RA, Heaven MC. Spectroscopic and theoretical studies of UN and UN+ The Journal of Chemical Physics. 152: 094302. DOI: 10.1063/1.5144299  0.845
2020 Lu Q, Peterson KA. Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au) Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-020-02597-W  0.589
2019 Finney BA, Peterson KA. Erratum: "Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn" [J. Chem. Phys. 151, 024303 (2019)]. The Journal of Chemical Physics. 151: 159901. PMID 31640362 DOI: 10.1063/1.5130197  0.33
2019 Jian T, Dau PD, Shuh DK, Vasiliu M, Dixon DA, Peterson KA, Gibson JK. Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium. Inorganic Chemistry. PMID 31556998 DOI: 10.1021/Acs.Inorgchem.9B01997  0.349
2019 Finney BA, Peterson KA. Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn. The Journal of Chemical Physics. 151: 024303. PMID 31301726 DOI: 10.1063/1.5110174  0.486
2019 Jerabek P, Smits OR, Mewes J, Peterson KA, Schwerdtfeger P. Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory. The Journal of Physical Chemistry. A. PMID 31017443 DOI: 10.1021/Acs.Jpca.9B01947  0.427
2019 Feng R, Glendening ED, Peterson KA. Actinyl cation-cation interactions in the gas phase: an accurate thermochemical study. Physical Chemistry Chemical Physics : Pccp. PMID 30924477 DOI: 10.1039/C9Cp00760A  0.824
2019 Persaud RR, Chen M, Peterson KA, Dixon DA. Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au. The Journal of Physical Chemistry. A. PMID 30652859 DOI: 10.1021/Acs.Jpca.8B11219  0.433
2019 Vasiliu M, Peterson KA, Christe KO, Dixon DA. Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides. Inorganic Chemistry. PMID 30648862 DOI: 10.1021/Acs.Inorgchem.8B03235  0.459
2018 Gibson JK, Vasiliu M, Dixon D, Peterson K. Gas Phase Hydrolysis and Oxo-Exchange of Actinide Dioxide Cations: Elucidating Intrinsic Chemistry from Protactinium to Einsteinium. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30452791 DOI: 10.1002/Chem.201803932  0.368
2018 Zhou D, Li G, Moore KB, Xie Y, Peterson KA, Schaefer HF. 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. Journal of Chemical Theory and Computation. PMID 30199640 DOI: 10.1021/Acs.Jctc.8B00461  0.371
2018 Lahm ME, Hoobler PR, Turney JM, Peterson KA, Schaefer HF. The bismuth tetramer Bi: the ν key to experimental observation. Physical Chemistry Chemical Physics : Pccp. PMID 30112536 DOI: 10.1039/c8cp03529f  0.439
2018 Palmer MH, Coreno M, de Simone M, Grazioli C, Hoffmann SV, Jones NC, Peterson KA, Aitken RA, Rouxel C. The photoelectron spectra of the isomeric 1- and 2-methyltetrazoles; their equilibrium structures and vibrational analysis by ab initio calculations. The Journal of Chemical Physics. 149: 034305. PMID 30037262 DOI: 10.1063/1.5041249  0.509
2018 Fang Z, Vasiliu M, Peterson KA, Dixon DA. Computational Study of Molecular Hydrogen Adsorption over Small (MO) Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4). The Journal of Physical Chemistry. A. PMID 29634266 DOI: 10.1021/Acs.Jpca.7B12634  0.415
2017 Hill JG, Peterson KA. 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. The Journal of Chemical Physics. 147: 244106. PMID 29289120 DOI: 10.1063/1.5010587  0.553
2017 Vasiliu M, Hill JG, Peterson KA, Dixon DA. Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra. The Journal of Physical Chemistry. A. PMID 29240428 DOI: 10.1021/acs.jpca.7b09056  0.462
2017 Sun Z, Moore KB, Hill JG, Peterson KA, Schaefer HF, Hoffmann R. Alkali Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex? The Journal of Physical Chemistry. B. PMID 29232133 DOI: 10.1021/Acs.Jpcb.7B10005  0.481
2017 Armentrout PB, Demireva M, Peterson KA. Guided ion beam and theoretical studies of the bond energy of SmS. The Journal of Chemical Physics. 147: 214307. PMID 29221388 DOI: 10.1063/1.5009916  0.5
2017 Dau PD, Vasiliu M, Peterson K, Dixon D, Gibson JK. Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29024093 DOI: 10.1002/Chem.201704193  0.354
2017 Vasiliu M, Peterson KA, Arduengo AJ, Dixon DA. Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity - What's in a Name? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28949420 DOI: 10.1002/Chem.201703539  0.436
2017 Palmer MH, Biczysko M, Peterson KA, Stapleton CS, Wells SP. Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study. The Journal of Physical Chemistry. A. PMID 28945363 DOI: 10.1021/Acs.Jpca.7B08399  0.383
2017 Feng R, Peterson KA. Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr. The Journal of Chemical Physics. 147: 084108. PMID 28863538 DOI: 10.1063/1.4994725  0.859
2017 Palmer MH, Biczysko M, Baiardi A, Coreno M, de Simone M, Grazioli C, Hoffmann SV, Jones NC, Peterson KA. The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations. The Journal of Chemical Physics. 147: 074305. PMID 28830186 DOI: 10.1063/1.4998150  0.422
2017 Puzzarini C, Biczysko M, Peterson KA, Francisco JS, Linguerri R. Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification. The Journal of Chemical Physics. 147: 024302. PMID 28711038 DOI: 10.1063/1.4990437  0.479
2017 Palmer MH, Hoffmann SV, Jones NC, Coreno M, de Simone M, Grazioli C, Peterson KA, Baiardi A, Zhang T, Biczysko M. A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene. The Journal of Chemical Physics. 146: 174301. PMID 28477584 DOI: 10.1063/1.4981919  0.37
2017 Palmer MH, Coreno M, de Simone M, Hoffmann SV, Jones NC, Grazioli C, Peterson KA, Baiardi A, Zhang T, Biczysko M. A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. The Journal of Chemical Physics. 146: 084302. PMID 28249445 DOI: 10.1063/1.4975672  0.406
2017 VanGundy RA, Bartlett JH, Heaven MC, Battey SR, Peterson KA. Spectroscopic and theoretical studies of ThCl and ThCl(). The Journal of Chemical Physics. 146: 054307. PMID 28178806 DOI: 10.1063/1.4975070  0.842
2017 Vasiliu M, Peterson KA, Dixon DA. Benchmark-Quality Atomization Energies for BeH and BeH2. Journal of Chemical Theory and Computation. PMID 28103026 DOI: 10.1021/Acs.Jctc.6B01154  0.48
2017 Fang Z, Vasiliu M, Peterson KA, Dixon DA. Prediction of Bond Dissociation Energies/Heat of Formation for Diatomic Transition metal Compounds: CCSD(T) Works. Journal of Chemical Theory and Computation. PMID 28080051 DOI: 10.1021/Acs.Jctc.6B00971  0.534
2017 Feng R, Vasiliu M, Peterson KA, Dixon DA. Acidity of M(VI)O2(OH)2 for M = Group 6, 16, and U as Central Atoms. The Journal of Physical Chemistry. A. PMID 28075585 DOI: 10.1021/Acs.Jpca.6B11889  0.775
2016 Finney B, Mitrushchenkov AO, Francisco JS, Peterson KA. Ab initio ro-vibronic spectroscopy of the Π2 PCS radical and Σ+1PCS(-) anion. The Journal of Chemical Physics. 145: 224303. PMID 27984883 DOI: 10.1063/1.4971183  0.508
2016 Finney B, Fortenberry RC, Francisco JS, Peterson KA. A spectroscopic case for SPSi detection: The third-row in a single molecule. The Journal of Chemical Physics. 145: 124311. PMID 27782681 DOI: 10.1063/1.4963337  0.377
2016 Lu Q, Peterson KA. Correlation consistent basis sets for lanthanides: The atoms La-Lu. The Journal of Chemical Physics. 145: 054111. PMID 27497543 DOI: 10.1063/1.4959280  0.677
2016 Fang Z, Lee Z, Peterson KA, Dixon DA. 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. Journal of Chemical Theory and Computation. PMID 27398941 DOI: 10.1021/Acs.Jctc.6B00327  0.465
2016 Sylvetsky N, Peterson KA, Karton A, Martin JM. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? The Journal of Chemical Physics. 144: 214101. PMID 27276939 DOI: 10.1063/1.4952410  0.518
2016 Palmer MH, Ridley T, Vrønning Hoffmann S, Jones NC, Coreno M, de Simone M, Grazioli C, Zhang T, Biczysko M, Baiardi A, Peterson KA. Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene. The Journal of Chemical Physics. 144: 204305. PMID 27250304 DOI: 10.1063/1.4949548  0.417
2016 Cox RM, Citir M, Armentrout PB, Battey SR, Peterson KA. Bond energies of ThO(+) and ThC(+): A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO. The Journal of Chemical Physics. 144: 184309. PMID 27179486 DOI: 10.1063/1.4948812  0.817
2016 Palmer MH, Ridley T, Vrønning Hoffmann S, Jones NC, Coreno M, de Simone M, Grazioli C, Zhang T, Biczysko M, Baiardi A, Peterson KA. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene. The Journal of Chemical Physics. 144: 124302. PMID 27036443 DOI: 10.1063/1.4944078  0.311
2016 Roy SK, Jian T, Lopez GV, Li WL, Su J, Bross DH, Peterson KA, Wang LS, Li J. A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(.). The Journal of Chemical Physics. 144: 084309. PMID 26931704 DOI: 10.1063/1.4942188  0.793
2016 Mikulas TC, Chen M, Fang Z, Peterson KA, Andrews L, Dixon DA. Structures and Properties of the Products of the Reaction of Lanthanide Atoms with H2O: Dominance of the +II Oxidation State. The Journal of Physical Chemistry. A. PMID 26741150 DOI: 10.1021/Acs.Jpca.5B11215  0.388
2016 Feller D, Peterson KA, Dixon DA. The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller-Peterson-Dixon Composite Method Annual Reports in Computational Chemistry. DOI: 10.1016/Bs.Arcc.2016.02.001  0.52
2015 Bross DH, Peterson KA. Theoretical spectroscopy study of the low-lying electronic states of UX and UX(+), X = F and Cl. The Journal of Chemical Physics. 143: 184313. PMID 26567668 DOI: 10.1063/1.4935492  0.812
2015 Bross DH, Parmar P, Peterson KA. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom. The Journal of Chemical Physics. 143: 184308. PMID 26567663 DOI: 10.1063/1.4935375  0.815
2015 Palmer MH, Ridley T, Hoffmann SV, Jones NC, Coreno M, de Simone M, Grazioli C, Zhang T, Biczysko M, Baiardi A, Peterson K. Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations. The Journal of Chemical Physics. 143: 164303. PMID 26520509 DOI: 10.1063/1.4933419  0.439
2015 Vasiliu M, Peterson KA, Gibson JK, Dixon DA. Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2(+), UO2(2+), and UO2(.) The Journal of Physical Chemistry. A. PMID 26510699 DOI: 10.1021/Acs.Jpca.5B08618  0.536
2015 Thanthiriwatte KS, Vasiliu M, Battey SR, Lu Q, Peterson KA, Andrews L, Dixon DA. Gas Phase Properties of MX2 and MX4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium. The Journal of Physical Chemistry. A. 119: 5790-803. PMID 25942320 DOI: 10.1021/Acs.Jpca.5B02544  0.834
2015 Peterson KA. Correlation consistent basis sets for actinides. I. The Th and U atoms. The Journal of Chemical Physics. 142: 074105. PMID 25702000 DOI: 10.1063/1.4907596  0.511
2015 Stein C, Oswald R, Botschwina P, Peterson KA. Accurate Calculation of the Dissociation Energy of the Highly Anharmonic System ClHCl(.). The Journal of Physical Chemistry. A. 119: 5158-64. PMID 25405989 DOI: 10.1021/Jp509711G  0.513
2015 Peterson KA, Kesharwani MK, Martin JML. The cc-pV5Z-F12 basis set: Reaching the basis set limit in explicitly correlated calculations Molecular Physics. 113: 1551-1558. DOI: 10.1080/00268976.2014.985755  0.427
2015 Feller D, Peterson KA, Ruscic B. Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1741-4  0.303
2014 Peterson KA, Francisco JS. An ab initio investigation of the ground and low-lying singlet and triplet electronic states of XNO2 and XONO (X = Cl, Br, and I). The Journal of Chemical Physics. 140: 044308. PMID 25669524 DOI: 10.1063/1.4861852  0.501
2014 Bross DH, Peterson KA. Composite thermochemistry of gas phase U(VI)-containing molecules. The Journal of Chemical Physics. 141: 244308. PMID 25554152 DOI: 10.1063/1.4904721  0.821
2014 Parmar P, Peterson KA, Clark AE. Static electric dipole polarizabilities of An(5+/6+) and AnO2 (+/2+) (An = U, Np, and Pu) ions. The Journal of Chemical Physics. 141: 234304. PMID 25527932 DOI: 10.1063/1.4903792  0.47
2014 Feller D, Peterson KA, Davidson ER. A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques. The Journal of Chemical Physics. 141: 104302. PMID 25217911 DOI: 10.1063/1.4894482  0.48
2014 Hill JG, Peterson KA. Correlation consistent basis sets for explicitly correlated wavefunctions: pseudopotential-based basis sets for the post-d main group elements Ga-Rn. The Journal of Chemical Physics. 141: 094106. PMID 25194363 DOI: 10.1063/1.4893989  0.561
2014 Brites V, Mitrushchenkov AO, Peterson KA, Léonard C. Ab initio ro-vibronic spectroscopy of SiCCl (X̃(2)Π). The Journal of Chemical Physics. 141: 034305. PMID 25053318 DOI: 10.1063/1.4889933  0.537
2014 Mikulas T, Chen M, Dixon DA, Peterson KA, Gong Y, Andrews L. Reactions of lanthanide atoms with oxygen difluoride and the role of the Ln oxidation state. Inorganic Chemistry. 53: 446-56. PMID 24344827 DOI: 10.1021/Ic402422H  0.371
2014 Grubb MP, Dooley KS, Freeman CD, Peterson KA, North SW. Experimental and theoretical investigation of correlated fine structure branching ratios arising from state-selected predissociation of BrO (A2Π3/2). Physical Chemistry Chemical Physics : Pccp. 16: 607-15. PMID 24202006 DOI: 10.1039/C3Cp53766H  0.417
2014 Bross DH, Peterson KA. Correlation consistent, douglas-kroll-hess relativistic basis sets for the 5p and 6p elements Theoretical Chemistry Accounts. 133: 1-12. DOI: 10.1007/S00214-013-1434-9  0.808
2014 Ruscic B, Feller D, Peterson KA. Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values Theoretical Chemistry Accounts. 133: 1-12. DOI: 10.1007/S00214-013-1415-Z  0.384
2014 Feller D, Peterson KA, Ruscic B. Improved accuracy benchmarks of small molecules using correlation consistent basis sets Theoretical Chemistry Accounts. 133: 1-16. DOI: 10.1007/S00214-013-1407-Z  0.481
2013 Xu J, Deible MJ, Peterson KA, Jordan KD. Correlation Consistent Gaussian Basis Sets for H, B-Ne with Dirac-Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations. Journal of Chemical Theory and Computation. 9: 2170-8. PMID 26583711 DOI: 10.1021/Ct300983B  0.481
2013 de Oliveira-Filho AG, Ornellas FR, Peterson KA, Mielke SL. Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations. The Journal of Physical Chemistry. A. 117: 12703-10. PMID 24246055 DOI: 10.1021/Jp4090684  0.383
2013 Bross DH, Hill JG, Werner HJ, Peterson KA. Explicitly correlated composite thermochemistry of transition metal species. The Journal of Chemical Physics. 139: 094302. PMID 24028112 DOI: 10.1063/1.4818725  0.85
2013 Feller D, Peterson KA. An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies. The Journal of Chemical Physics. 139: 084110. PMID 24006977 DOI: 10.1063/1.4819125  0.498
2013 Parmar P, Peterson KA, Clark AE. Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions. The Journal of Physical Chemistry. A. 117: 11874-80. PMID 23679053 DOI: 10.1021/Jp403078J  0.473
2013 DeYonker NJ, Peterson KA. Is near-"spectroscopic accuracy" possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga-Kr. The Journal of Chemical Physics. 138: 164312. PMID 23635143 DOI: 10.1063/1.4801854  0.498
2013 Hill JG, Mitrushchenkov AO, Peterson KA. Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN. The Journal of Chemical Physics. 138: 134314. PMID 23574234 DOI: 10.1063/1.4798638  0.608
2013 Pfeiffer F, Rauhut G, Feller D, Peterson KA. Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations? The Journal of Chemical Physics. 138: 044311. PMID 23387588 DOI: 10.1063/1.4777568  0.474
2013 Stein C, Oswald R, Sebald P, Botschwina P, Stoll H, Peterson KA. Accurate bond dissociation energies (D0) for FHF- isotopologues Molecular Physics. 111: 2647-2652. DOI: 10.1080/00268976.2013.809165  0.471
2013 Li H, Feng H, Sun W, Zhang Y, Fan Q, Peterson KA, Xie Y, Schaefer HF. The alkaline earth dimer cations (Be2 +, Mg 2 +, Ca2 +, Sr2 +, and Ba2 +). Coupled cluster and full configuration interaction studies Molecular Physics. 111: 2292-2298. DOI: 10.1080/00268976.2013.802818  0.371
2013 de Oliveira-Filho AGS, Ornellas FR, Peterson KA. Erratum: “Accurate ab initio potential energy surfaces for the 3A″ and 3A′ electronic states of the O(3P)+HBr system” [J. Chem. Phys. 136, 174316 (2012)] The Journal of Chemical Physics. 139: 129901. DOI: 10.1063/1.4824315  0.427
2012 Peterson KA, Dixon DA, Stoll H. The use of explicitly correlated methods on XeF6 predicts a C3v minimum with a sterically active, free valence electron pair on Xe. The Journal of Physical Chemistry. A. 116: 9777-82. PMID 22963178 DOI: 10.1021/Jp3084259  0.45
2012 de Oliveira-Filho AG, Ornellas FR, Peterson KA. Accurate ab initio potential energy surfaces for the 3A'' and 3A' electronic states of the O(3P)+HBr system. The Journal of Chemical Physics. 136: 174316. PMID 22583239 DOI: 10.1063/1.4705428  0.527
2012 Barker BJ, Antonov IO, Heaven MC, Peterson KA. Spectroscopic investigations of ThF and ThF+. The Journal of Chemical Physics. 136: 104305. PMID 22423836 DOI: 10.1063/1.3691301  0.492
2012 Jankowski K, Peterson KA. Ab initio studies of electron correlation effects in heavier closed-shell atoms: Structure of the all-electron correlation energies of Zn2 + and Zn Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/Physreva.86.022526  0.32
2012 Feller D, Peterson KA, Dixon DA. Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies Molecular Physics. 110: 2381-2399. DOI: 10.1080/00268976.2012.684897  0.434
2012 Bakule P, Fleming DG, Sukhorukov O, Ishida K, Pratt F, Momose T, Torikai E, Mielke SL, Garrett BC, Peterson KA, Schatz GC, Truhlar DG. State-selected reaction of muonium with vibrationally excited H 2 Journal of Physical Chemistry Letters. 3: 2755-2760. DOI: 10.1021/Jz3011496  0.358
2012 Hill JG, Peterson KA. 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 Journal of Chemical Theory and Computation. 8: 518-526. DOI: 10.1021/Ct200856F  0.556
2012 Dixon DA, Feller D, Peterson KA. A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table Annual Reports in Computational Chemistry. 8: 1-28. DOI: 10.1016/B978-0-444-59440-2.00001-6  0.533
2012 Peterson KA, Feller D, Dixon DA. Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges Theoretical Chemistry Accounts. 131: 1-20. DOI: 10.1007/S00214-011-1079-5  0.457
2011 Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Truhlar DG, Schatz GC, Garrett BC, Peterson KA. Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass. The Journal of Chemical Physics. 135: 184310. PMID 22088068 DOI: 10.1063/1.3657440  0.409
2011 Grant Hill J, Mitrushchenkov A, Yousaf KE, Peterson KA. Accurate ab initio ro-vibronic spectroscopy of the X̃2Π CCN radical using explicitly correlated methods. The Journal of Chemical Physics. 135: 144309. PMID 22010720 DOI: 10.1063/1.3647311  0.857
2011 Feller D, Peterson KA, Hill JG. On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. The Journal of Chemical Physics. 135: 044102. PMID 21806085 DOI: 10.1063/1.3613639  0.589
2011 Du S, Germann TC, Francisco JS, Peterson KA, Yu HG, Lyons JR. The kinetics study of the S + S2 → S3 reaction by the chaperone mechanism. The Journal of Chemical Physics. 134: 154508. PMID 21513396 DOI: 10.1063/1.3572226  0.332
2011 Holka F, Szalay PG, Fremont J, Rey M, Peterson KA, Tyuterev VG. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues. The Journal of Chemical Physics. 134: 094306. PMID 21384968 DOI: 10.1063/1.3555758  0.529
2011 Peterson KA, Francisco JS. Ab initio spectroscopic characterization of the HNNO and ONHN radicals. The Journal of Chemical Physics. 134: 084308. PMID 21361540 DOI: 10.1063/1.3556990  0.481
2011 Feller D, Peterson KA, Dixon DA. Ab initio coupled cluster determination of the heats of formation of C2H2F2, C2F2, and C2F4. The Journal of Physical Chemistry. A. 115: 1440-51. PMID 21306144 DOI: 10.1021/Jp111644H  0.503
2011 Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Schatz GC, Garrett BC, Peterson KA, Truhlar DG. Kinetic isotope effects for the reactions of muonic helium and muonium with H2. Science (New York, N.Y.). 331: 448-50. PMID 21273484 DOI: 10.1126/Science.1199421  0.323
2011 Szalay PG, Holka F, Fremont J, Rey M, Peterson KA, Tyuterev VG. Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy? Physical Chemistry Chemical Physics : Pccp. 13: 3654-9. PMID 21180724 DOI: 10.1039/C0Cp01334J  0.506
2011 Peterson KA, Krause C, Stoll H, Hill JG, Werner HJ. Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements Molecular Physics. 109: 2607-2623. DOI: 10.1080/00268976.2011.624129  0.7
2011 Feller D, Peterson KA, Dixon DA. Correction to “Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2, and C2F4” The Journal of Physical Chemistry A. 115: 3182-3182. DOI: 10.1021/Jp202158J  0.328
2011 Pahl E, Figgen D, Borschevsky A, Peterson KA, Schwerdtfeger P. Accurate potential energy curves for the group 12 dimers Zn2, Cd2, and Hg2 Theoretical Chemistry Accounts. 129: 651-656. DOI: 10.1007/S00214-011-0912-1  0.492
2011 Prascher BP, Woon DE, Peterson KA, Dunning TH, Wilson AK. Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg Theoretical Chemistry Accounts. 128: 69-82. DOI: 10.1007/S00214-010-0764-0  0.693
2010 Feller D, Peterson KA, Hill JG. Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons. The Journal of Chemical Physics. 133: 184102. PMID 21073208 DOI: 10.1063/1.3491809  0.558
2010 Peterson KA, Yousaf KE. Molecular core-valence correlation effects involving the post-d elements Ga-Rn: benchmarks and new pseudopotential-based correlation consistent basis sets. The Journal of Chemical Physics. 133: 174116. PMID 21054015 DOI: 10.1063/1.3503659  0.821
2010 Hill JG, Peterson KA. Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg. Physical Chemistry Chemical Physics : Pccp. 12: 10460-8. PMID 20603665 DOI: 10.1039/C0Cp00020E  0.588
2010 Pahl E, Figgen D, Thierfelder C, Peterson KA, Calvo F, Schwerdtfeger P. A highly accurate potential energy curve for the mercury dimer. The Journal of Chemical Physics. 132: 114301. PMID 20331291 DOI: 10.1063/1.3354976  0.527
2010 Vasiliu M, Li S, Peterson KA, Feller D, Gole JL, Dixon DA. Structures and heats of formation of simple alkali metal compounds: hydrides, chlorides, fluorides, hydroxides, and oxides for Li, Na, and K. The Journal of Physical Chemistry. A. 114: 4272-81. PMID 20201583 DOI: 10.1021/Jp911735C  0.525
2010 Grant DJ, Garner EB, Matus MH, Nguyen MT, Peterson KA, Francisco JS, Dixon DA. Thermodynamic properties of the XO(2), X(2)O, XYO, X(2)O(2), and XYO(2) (X, Y = Cl, Br, and I) isomers. The Journal of Physical Chemistry. A. 114: 4254-65. PMID 20187618 DOI: 10.1021/Jp911320P  0.409
2010 Hill JG, Mazumder S, Peterson KA. Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar. The Journal of Chemical Physics. 132: 054108. PMID 20136306 DOI: 10.1063/1.3308483  0.567
2010 Craciun R, Picone D, Long RT, Li S, Dixon DA, Peterson KA, Christe KO. 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. Inorganic Chemistry. 49: 1056-70. PMID 20052991 DOI: 10.1021/Ic901967H  0.457
2010 Feller D, Peterson KA, Dixon DA. Refined theoretical estimates of the atomization energies and molecular structures of selected small oxygen fluorides. The Journal of Physical Chemistry. A. 114: 613-23. PMID 19968310 DOI: 10.1021/Jp908128G  0.446
2010 Peterson KA. A theoretical study of the low-lying electronic states of OIO and the ground states of IOO and OIO- Molecular Physics. 108: 393-408. DOI: 10.1080/00268970903508548  0.549
2009 Feller D, Peterson KA. High level coupled cluster determination of the structure, frequencies, and heat of formation of water. The Journal of Chemical Physics. 131: 154306. PMID 20568863 DOI: 10.1063/1.3246353  0.388
2009 Hill JG, Peterson KA, Knizia G, Werner HJ. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. The Journal of Chemical Physics. 131: 194105. PMID 19929044 DOI: 10.1063/1.3265857  0.664
2009 Spohn B, Goll E, Stoll H, Figgen D, Peterson KA. Energy-consistent pseudopotentials for the 5d elements--benchmark calculations for oxides, nitrides, and Pt(2). The Journal of Physical Chemistry. A. 113: 12478-84. PMID 19888774 DOI: 10.1021/Jp903543F  0.508
2009 Stoll H, Peterson KA, Merritt JM, Heaven MC. On the ionization energy of HfO. The Journal of Physical Chemistry. A. 113: 12353-5. PMID 19888771 DOI: 10.1021/Jp904936X  0.555
2009 Grant DJ, Dixon DA, Francisco JS, Feller D, Peterson KA. Heats of formation of the H1,2OmSn (m, n = 0-3) molecules from electronic structure calculations. The Journal of Physical Chemistry. A. 113: 11343-53. PMID 19780577 DOI: 10.1021/Jp905847E  0.504
2009 Li S, Hennigan JM, Dixon DA, Peterson KA. Accurate thermochemistry for transition metal oxide clusters. The Journal of Physical Chemistry. A. 113: 7861-77. PMID 19518063 DOI: 10.1021/Jp810182A  0.469
2009 Figgen D, Peterson KA, Dolg M, Stoll H. Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt. The Journal of Chemical Physics. 130: 164108. PMID 19405562 DOI: 10.1063/1.3119665  0.551
2009 Groen CP, Varga Z, Kolonits M, Peterson KA, Hargittai M. Does the 4f electron configuration affect molecular geometries? A joint computational, vibrational spectroscopic, and electron diffraction study of dysprosium tribromide. Inorganic Chemistry. 48: 4143-53. PMID 19334708 DOI: 10.1021/Ic802340G  0.456
2009 Mielke SL, Schwenke DW, Schatz GC, Garrett BC, Peterson KA. Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3. The Journal of Physical Chemistry. A. 113: 4479-88. PMID 19290604 DOI: 10.1021/Jp8110887  0.459
2009 Yousaf KE, Peterson KA. Optimized complementary auxiliary basis sets for explicitly correlated methods: Aug-cc-pVnZ orbital basis sets Chemical Physics Letters. 476: 303-307. DOI: 10.1016/J.Cplett.2009.06.003  0.83
2008 Feller D, Peterson KA, Dixon DA. A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures. The Journal of Chemical Physics. 129: 204105. PMID 19045850 DOI: 10.1063/1.3008061  0.484
2008 Yousaf KE, Peterson KA. Optimized auxiliary basis sets for explicitly correlated methods. The Journal of Chemical Physics. 129: 184108. PMID 19045387 DOI: 10.1063/1.3009271  0.83
2008 Barnes EC, Petersson GA, Feller D, Peterson KA. The CCSD(T) complete basis set limit for Ne revisited. The Journal of Chemical Physics. 129: 194115. PMID 19026053 DOI: 10.1063/1.3013140  0.43
2008 Matus MH, Nguyen MT, Dixon DA, Peterson KA, Francisco JS. ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers. The Journal of Physical Chemistry. A. 112: 9623-7. PMID 18778040 DOI: 10.1021/Jp806220R  0.516
2008 Du S, Francisco JS, Shepler BC, Peterson KA. Determination of the rate constant for sulfur recombination by quasiclassical trajectory calculations. The Journal of Chemical Physics. 128: 204306. PMID 18513018 DOI: 10.1063/1.2919569  0.742
2008 Dixon DA, Grant DJ, Christe KO, Peterson KA. 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-. Inorganic Chemistry. 47: 5485-94. PMID 18476690 DOI: 10.1021/Ic800021H  0.563
2008 Li S, Peterson KA, Dixon DA. Benchmark calculations on the adiabatic ionization potentials of M-NH(3) (M=Na,Al,Ga,In,Cu,Ag). The Journal of Chemical Physics. 128: 154301. PMID 18433203 DOI: 10.1063/1.2834923  0.528
2008 Jackson VE, Craciun R, Dixon DA, Peterson KA, de Jong WA. Prediction of vibrational frequencies of UO2(2+) at the CCSD(T) level. The Journal of Physical Chemistry. A. 112: 4095-9. PMID 18348547 DOI: 10.1021/Jp710334B  0.471
2008 Peterson KA, Adler TB, Werner HJ. Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar. The Journal of Chemical Physics. 128: 084102. PMID 18315028 DOI: 10.1063/1.2831537  0.634
2008 Figgen D, Peterson KA, Stoll H. Energy-consistent relativistic pseudopotentials for the 4d elements: atomic and molecular applications. The Journal of Chemical Physics. 128: 034110. PMID 18205491 DOI: 10.1063/1.2822992  0.602
2008 Peterson KA, Mitrushchenkov A, Francisco JS. A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2 Chemical Physics. 346: 34-44. DOI: 10.1016/J.Chemphys.2008.02.042  0.559
2007 Matus MH, Dixon DA, Peterson KA, Harkless JA, Francisco JS. Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4. The Journal of Chemical Physics. 127: 174305. PMID 17994816 DOI: 10.1063/1.2774973  0.462
2007 Shepler BC, Balabanov NB, Peterson KA. Hg+Br-->HgBr recombination and collision-induced dissociation dynamics. The Journal of Chemical Physics. 127: 164304. PMID 17979335 DOI: 10.1063/1.2777142  0.839
2007 Dixon DA, Wang TH, Grant DJ, Peterson KA, Christe KO, Schrobilgen GJ. Heats of formation of krypton fluorides and stability predictions for KrF4 and KrF6 from high level electronic structure calculations. Inorganic Chemistry. 46: 10016-21. PMID 17941630 DOI: 10.1021/Ic701313H  0.521
2007 Deyonker NJ, Peterson KA, Wilson AK. Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: the third-row atoms gallium through krypton. The Journal of Physical Chemistry. A. 111: 11383-93. PMID 17918918 DOI: 10.1021/Jp0747757  0.501
2007 Shepler BC, Wright AD, Balabanov NB, Peterson KA. Aqueous microsolvation of mercury halide species. The Journal of Physical Chemistry. A. 111: 11342-9. PMID 17595065 DOI: 10.1021/Jp072093D  0.829
2007 Deyonker NJ, Peterson KA, Steyl G, Wilson AK, Cundari TR. Quantitative computational thermochemistry of transition metal species. The Journal of Physical Chemistry. A. 111: 11269-77. PMID 17500547 DOI: 10.1021/Jp0715023  0.411
2007 Peterson KA, Figgen D, Dolg M, Stoll H. Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd. The Journal of Chemical Physics. 126: 124101. PMID 17411102 DOI: 10.1063/1.2647019  0.563
2007 Awwadi FF, Willett RD, Peterson KA, Twamley B. The nature of halogen...halide synthons: theoretical and crystallographic studies. The Journal of Physical Chemistry. A. 111: 2319-28. PMID 17388325 DOI: 10.1021/Jp0660684  0.404
2007 Feller D, Peterson KA. Probing the limits of accuracy in electronic structure calculations: is theory capable of results uniformly better than "chemical accuracy"? The Journal of Chemical Physics. 126: 114105. PMID 17381194 DOI: 10.1063/1.2464112  0.536
2007 Peterson KA, Shepler BC, Singleton JM. The group 12 metal chalcogenides: An accurate multireference configuration interaction and coupled cluster study Molecular Physics. 105: 1139-1155. DOI: 10.1080/00268970701241664  0.81
2007 Peterson KA. Chapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set Limit Annual Reports in Computational Chemistry. 3: 195-206. DOI: 10.1016/S1574-1400(07)03011-3  0.452
2006 Peterson KA, Shepler BC, Figgen D, Stoll H. On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions. The Journal of Physical Chemistry. A. 110: 13877-83. PMID 17181347 DOI: 10.1021/Jp065887L  0.82
2006 Shepler BC, Peterson KA. Chemically accurate thermochemistry of cadmium: An ab initio study of Cd + XY (X = H, O, Cl, Br; Y = Cl, Br). The Journal of Physical Chemistry. A. 110: 12321-9. PMID 17078631 DOI: 10.1021/Jp063771J  0.765
2006 Awwadi FF, Willett RD, Peterson KA, Twamley B. The nature of halogen...halogen synthons: crystallographic and theoretical studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 8952-60. PMID 16972291 DOI: 10.1002/Chem.200600523  0.356
2006 Peterson KA, Lyons JR, Francisco JS. An ab initio study of the low-lying electronic states of S3. The Journal of Chemical Physics. 125: 084314. PMID 16965019 DOI: 10.1063/1.2222367  0.497
2006 Balabanov NB, Peterson KA. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods. The Journal of Chemical Physics. 125: 074110. PMID 16942325 DOI: 10.1063/1.2335444  0.817
2006 Koput J, Peterson KA. Ab initio prediction of the potential energy surface and vibration-rotation energy levels of BeH2. The Journal of Chemical Physics. 125: 44306. PMID 16942141 DOI: 10.1063/1.2212932  0.497
2006 Feller D, Peterson KA, Crawford TD. Sources of error in electronic structure calculations on small chemical systems. The Journal of Chemical Physics. 124: 054107. PMID 16468851 DOI: 10.1063/1.2137323  0.504
2006 Paul A, Yamaguchi Y, Schaefer HF, Peterson KA. The low-lying electronic states of nickel cyanide and isocyanide: A theoretical investigation. The Journal of Chemical Physics. 124: 034310. PMID 16438586 DOI: 10.1063/1.2137324  0.478
2006 Balabanov NB, Peterson KA. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods Journal of Chemical Physics. 125. DOI: 10.1063/1.2335444  0.807
2006 Koput J, Peterson KA. Ab initio prediction of the potential energy surface and vibration-rotation energy levels of BeH 2 Journal of Chemical Physics. 125. DOI: 10.1063/1.2212932  0.394
2006 Peterson KA, McBane GC. Erratum: “A hierarchical family of three dimensional potential energy surfaces for He-CO” [J. Chem. Phys. 123, 084314 (2005)] The Journal of Chemical Physics. 124: 229901. DOI: 10.1063/1.2203608  0.43
2006 Feller D, Peterson KA. 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] Chemical Physics Letters. 430: 459-463. DOI: 10.1016/J.Cplett.2006.09.029  0.422
2005 Léonard C, Le Quéré F, Peterson KA. A theoretical spectroscopic study of HeI and HeBr. Physical Chemistry Chemical Physics : Pccp. 7: 1694-9. PMID 19787927 DOI: 10.1039/B501253H  0.519
2005 Balabanov NB, Shepler BC, Peterson KA. Accurate global potential energy surface and reaction dynamics for the ground state of HgBr2. The Journal of Physical Chemistry. A. 109: 8765-73. PMID 16834279 DOI: 10.1021/Jp053415L  0.826
2005 Dixon DA, de Jong WA, Peterson KA, McMahon TB. Methyl cation affinities of rare gases and nitrogen and the heat of formation of diazomethane. The Journal of Physical Chemistry. A. 109: 4073-80. PMID 16833729 DOI: 10.1021/Jp044561E  0.478
2005 Shepler BC, Balabanov NB, Peterson KA. Ab initio thermochemistry involving heavy atoms: an investigation of the reactions Hg + IX (X = I, Br, Cl, O). The Journal of Physical Chemistry. A. 109: 10363-72. PMID 16833332 DOI: 10.1021/Jp0541617  0.858
2005 Peterson KA, McBane GC. A hierarchical family of three-dimensional potential energy surfaces for He-CO. The Journal of Chemical Physics. 123: 084314. PMID 16164298 DOI: 10.1063/1.1947194  0.413
2005 Balabanov NB, Peterson KA. Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn. The Journal of Chemical Physics. 123: 64107. PMID 16122300 DOI: 10.1063/1.1998907  0.823
2005 DeYonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH. The Journal of Chemical Physics. 122: 234316. PMID 16008450 DOI: 10.1063/1.1927078  0.469
2005 Mielke SL, Schwenke DW, Peterson KA. Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction. The Journal of Chemical Physics. 122: 224313. PMID 15974674 DOI: 10.1063/1.1917838  0.411
2005 Dixon DA, de Jong WA, Peterson KA, Christe KO, Schrobilgen GJ. Heats of formation of xenon fluorides and the fluxionality of XeF(6) from high level electronic structure calculations. Journal of the American Chemical Society. 127: 8627-34. PMID 15954767 DOI: 10.1021/Ja0423116  0.537
2005 Puzzarini C, Peterson KA. An ab initio study of the lowest electronic states of yttrium dicarbide, YC2. The Journal of Chemical Physics. 122: 84323. PMID 15836055 DOI: 10.1063/1.1853375  0.538
2005 Sun L, Peterson KA, Alexeev Y, Windus T, Kindt J, Hase WL. 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. The Journal of Chemical Physics. 122: 44704. PMID 15740280 DOI: 10.1063/1.1829993  0.365
2005 Balabanov NB, Peterson KA. Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn Journal of Chemical Physics. 123. DOI: 10.1063/1.1998907  0.812
2005 Puzzarini C, Peterson KA. An ab initio study of the lowest electronic states of yttrium dicarbide, YC 2 Journal of Chemical Physics. 122. DOI: 10.1063/1.1853375  0.43
2005 Puzzarini C, Peterson KA. Multiple bonds to gold: A theoretical investigation of XAuC (X = F, Cl, Br, I) molecules Chemical Physics. 311: 177-186. DOI: 10.1016/J.Chemphys.2004.10.004  0.51
2005 Peterson KA, Puzzarini C. 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 Theoretical Chemistry Accounts. 114: 283-296. DOI: 10.1007/S00214-005-0681-9  0.473
2004 Peterson KA, Francisco JS. Does chlorine peroxide absorb below 250 nm? The Journal of Chemical Physics. 121: 2611-6. PMID 15281859 DOI: 10.1063/1.1766012  0.452
2004 Balabanov NB, Peterson KA. Accurate theoretical near-equilibrium potential energy and dipole moment surfaces of HgClO and HgBrO. The Journal of Chemical Physics. 120: 6585-92. PMID 15267550 DOI: 10.1063/1.1652435  0.836
2004 DeYonker NJ, Yamaguchi Y, Allen WD, Pak C, Schaefer HF, Peterson KA. Low-lying electronic states of FeNC and FeCN: a theoretical journey into isomerization and quartet/sextet competition. The Journal of Chemical Physics. 120: 4726-41. PMID 15267333 DOI: 10.1063/1.1636719  0.468
2004 Chiappero MS, Argüello GA, Garcia P, Pernice H, Willner H, Oberhammer H, Peterson KA, Francisco JS. Molecular structure, spectroscopy and matrix photochemistry of fluorocarbonyl iodide, FC(O)I. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 917-24. PMID 14978817 DOI: 10.1002/Chem.200305506  0.406
2004 Balabanov NB, Peterson KA. Accurate theoretical near-equilibrium potential energy and dipole moment surfaces of HgClO and HgBrO Journal of Chemical Physics. 120: 6585-6592. DOI: 10.1063/1.1652435  0.811
2003 Mielke SL, Peterson KA, Schwenke DW, Garrett BC, Truhlar DG, Michael JV, Su MC, Sutherland JW. H+H2 thermal reaction: a convergence of theory and experiment. Physical Review Letters. 91: 063201. PMID 12935072 DOI: 10.1103/Physrevlett.91.063201  0.329
2003 Balabanov NB, Peterson KA. A systematic ab initio study of the structure and vibrational spectroscopy of HgCl2, HgBr2, and HgBrCl Journal of Chemical Physics. 119: 12271-12278. DOI: 10.1063/1.1624828  0.821
2003 Peterson KA, Figgen D, Goll E, Stoll H, Dolg M. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements The Journal of Chemical Physics. 119: 11113-11123. DOI: 10.1063/1.1622924  0.552
2003 Peterson KA. Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13-15 elements Journal of Chemical Physics. 119: 11099-11112. DOI: 10.1063/1.1622923  0.422
2003 Xie T, Bowman JM, Peterson KA, Ramachandran B. Quantum calculations of the rate constant for the O(3P)+HCl reaction on new ab initio 3A″ and 3A′ surfaces The Journal of Chemical Physics. 119: 9601-9608. DOI: 10.1063/1.1612918  0.424
2003 Ramachandran B, Peterson KA. Potential energy surfaces for the 3A″ and 3A′ electronic states of the O(3P)+HCl system Journal of Chemical Physics. 119: 9590-9600. DOI: 10.1063/1.1612917  0.471
2003 Peterson KA, Li Y, Francisco JS, Zou P, Webster CE, Pérez LM, Hall MB, North SW. The role of triplet states in the long wavelength absorption region of bromine nitrate Journal of Chemical Physics. 119: 7864-7870. DOI: 10.1063/1.1604374  0.386
2003 Azzam T, Schinke R, Farantos SC, Joyeux M, Peterson KA. The bound state spectrum of HOBr up to the dissociation limit: Evolution of saddle-node bifurcations Journal of Chemical Physics. 118: 9643-9652. DOI: 10.1063/1.1569914  0.384
2003 Van Ginhoven RM, Jonsson H, Peterson KA, Dupuis M, René Corrales L. An ab initio study of self-trapped excitons in α-quartz Journal of Chemical Physics. 118: 6582-6593. DOI: 10.1063/1.1559139  0.479
2003 Figgen D, Müller W, Schweizer M, Stoll H, Peterson KA. 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)] The Journal of Chemical Physics. 118: 4766-4767. DOI: 10.1063/1.1543145  0.381
2003 Feller D, Peterson KA, de Jong WA, Dixon DA. Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds The Journal of Chemical Physics. 118: 3510-3522. DOI: 10.1063/1.1532314  0.519
2003 Balabanov NB, Peterson KA. Mercury and Reactive Halogens: The Thermochemistry of Hg + {Cl2, Br2, BrCl, ClO, and BrO}. Cheminform. 34. DOI: 10.1021/Jp035547P  0.791
2003 Balabanov NB, Peterson KA. Mercury and Reactive Halogens: The Thermochemistry of Hg + {Cl 2, Br2, BrCl, ClO, and BrO} Journal of Physical Chemistry A. 107: 7465-7470. DOI: 10.1021/jp035547p  0.788
2003 Ramachandran B, Srivani Vegesna N, Peterson KA. Effects of electron correlation and scalar relativistic corrections on the thermochemical and spectroscopic properties of HOF Journal of Physical Chemistry A. 107: 7938-7944. DOI: 10.1021/Jp035266H  0.552
2003 Bean BD, Mollner AK, Nizkorodov SA, Nair G, Okumura M, Sander SP, Peterson KA, Francisco JS. Cavity Ringdown Spectroscopy of cis-cis HOONO and the HOONO/HONO 2 Branching Ratio in the Reaction OH + NO2 + M Journal of Physical Chemistry A. 107: 6974-6985. DOI: 10.1021/Jp034407C  0.314
2003 Koput J, Peterson KA. Ab initio prediction of the potential energy surface and vibrational-rotational energy levels of X2A′ BeOH Journal of Physical Chemistry A. 107: 3981-3986. DOI: 10.1021/Jp034292C  0.515
2003 Shepler BC, Peterson KA. Mercury monoxide: A systematic investigation of its ground electronic state Journal of Physical Chemistry A. 107: 1783-1787. DOI: 10.1021/Jp027512F  0.806
2003 Vetter R, Ritschel T, Zülicke L, Peterson KA. Theoretical Study of the Low-Lying Electronically Excited States of OBrO The Journal of Physical Chemistry A. 107: 1405-1412. DOI: 10.1021/Jp021952P  0.411
2003 Shepler BC, Peterson KA. Mercury Monoxide: A Systematic Investigation of Its Ground Electronic State. Cheminform. 34. DOI: 10.1002/chin.200326001  0.721
2002 Peterson KA, Dunning TH. 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 Journal of Chemical Physics. 117: 10548-10560. DOI: 10.1063/1.1520138  0.671
2002 Sari L, Peterson KA, Yamaguchi Y, Schaefer HF. An L-shaped equilibrium geometry for germanium dicarbide (GeC2)? Interesting effects of zero-point vibration, scalar relativity, and core–valence correlation The Journal of Chemical Physics. 117: 10008-10018. DOI: 10.1063/1.1518966  0.453
2002 Koput J, Carter S, Peterson KA, Theodorakopoulos G. The ab initio potential energy surface and vibrational-rotational energy levels of X2∑ + MgOH Journal of Chemical Physics. 117: 1529-1535. DOI: 10.1063/1.1485721  0.541
2002 Koput J, Peterson KA. The ab initio potential energy surface and vibrational-rotational energy levels of dilithium monoxide, Li2O Journal of Chemical Physics. 116: 9255-9260. DOI: 10.1063/1.1476015  0.456
2002 Peterson KA, Gutowski M. Electron binding energies of dipole-bound anions at the coupled cluster level with single, double, and triple excitations: HCN- and HNC- Journal of Chemical Physics. 116: 3297-3299. DOI: 10.1063/1.1445743  0.48
2002 Mielke SL, Garrett BC, Peterson KA. 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 Journal of Chemical Physics. 116: 4142-4161. DOI: 10.1063/1.1432319  0.47
2002 Koput J, Peterson KA. Ab initio potential energy surface and vibrational-rotational energy levels of X2Σ+ Journal of Physical Chemistry A. 106: 9595-9599. DOI: 10.1021/Jp026283U  0.531
2002 Paukstis SJ, Gole JL, Dixon DA, Peterson KA. The ionization potential of Si2N and Si2O Journal of Physical Chemistry A. 106: 8435-8441. DOI: 10.1021/Jp020468J  0.418
2002 Dixon DA, Jong WAD, Peterson KA, Francisco JS. Heats of Formation of CBr, CHBr, and CBr2 from Ab Initio Quantum Chemistry Journal of Physical Chemistry A. 106: 4725-4728. DOI: 10.1021/Jp0147067  0.459
2002 Ruscic B, Wagner AF, Harding LB, Asher RL, Feller D, Dixon DA, Peterson KA, Song Y, Qian X, Ng CY, Liu J, Chen W, Schwenke DW. On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl Journal of Physical Chemistry A. 106: 2727-2747. DOI: 10.1021/Jp013909S  0.399
2001 Xie D, Guo H, Peterson KA. Ab initio characterization of low-lying triplet state potential-energy surfaces and vibrational frequencies in the Wulf band of ozone Journal of Chemical Physics. 115: 10404-10408. DOI: 10.1063/1.1417502  0.404
2001 Weiß J, Hauschildt J, Schinke R, Haan O, Skokov S, Bowman JM, Mandelshtam VA, Peterson KA. The unimolecular dissociation of the OH stretching states of HOCl: Comparison with experimental data Journal of Chemical Physics. 115: 8880-8887. DOI: 10.1063/1.1412602  0.408
2001 Peterson KA, Flowers BA, Francisco JS. Accurate ab initio spectroscopic and thermodynamic properties of BBrx and HBBrx (x=0, +1, -1) Journal of Chemical Physics. 115: 7513-7521. DOI: 10.1063/1.1405435  0.543
2001 Dixon DA, Peterson KA. Heats of formation of CCl and CCl2 from ab initio quantum chemistry Journal of Chemical Physics. 115: 6327-6329. DOI: 10.1063/1.1402167  0.48
2001 Dunning TH, Peterson KA, Wilson AK. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited The Journal of Chemical Physics. 114: 9244-9253. DOI: 10.1063/1.1367373  0.641
2001 Dixon DA, Feller D, Peterson KA. Heats of formation and ionization energies of NHx, x=0-3 Journal of Chemical Physics. 115: 2576-2581. DOI: 10.1063/1.1367283  0.473
2001 Ruscic B, Feller D, Dixon DA, Peterson KA, Harding LB, Asher RL, Wagner AF. Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water The Journal of Physical Chemistry A. 105: 1-4. DOI: 10.1021/Jp003711S  0.473
2000 Peterson KA, Francisco JS. Low-lying excited states of HOOOCl and HOOOBr The Journal of Chemical Physics. 112: 8483-8486. DOI: 10.1063/1.481450  0.466
2000 Xie D, Guo H, Peterson KA. Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone The Journal of Chemical Physics. 112: 8378-8386. DOI: 10.1063/1.481442  0.547
2000 Nicklass A, Peterson KA, Berning A, Werner HJ, Knowles PJ. Convergence of Breit-Pauli spin-orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br Journal of Chemical Physics. 112: 5624-5632. DOI: 10.1063/1.481137  0.633
2000 Li Y, Francisco JS, Peterson KA. A complete active space self-consistent field multireference configuration interaction study of the low-lying excited states of BrO The Journal of Chemical Physics. 113: 8556-8560. DOI: 10.1063/1.1318751  0.461
2000 Dunning TH, Peterson KA. Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules Journal of Chemical Physics. 113: 7799-7808. DOI: 10.1063/1.1316041  0.684
2000 Bittererová M, Bowman JM, Peterson K. Quantum scattering calculations of the O(1D)+HCl reaction using a newab initiopotential and extensions ofJ-shifting The Journal of Chemical Physics. 113: 6186-6196. DOI: 10.1063/1.1308560  0.432
2000 Peterson KA. An accurate global ab initio potential energy surface for the X 1A′ electronic state of HOBr The Journal of Chemical Physics. 113: 4598-4612. DOI: 10.1063/1.1288913  0.569
2000 Van Mourik T, Dunning TH, Peterson KA. 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 Journal of Physical Chemistry A. 104: 2287-2293. DOI: 10.1021/Jp9925583  0.713
2000 Dixon DA, Feller D, Peterson KA, Gole JL. The Molecular Structure and Ionization Potential of Si2:  The Role of the Excited States in the Photoionization of Si2 The Journal of Physical Chemistry A. 104: 2326-2332. DOI: 10.1021/Jp992078B  0.426
2000 Dixon DA, Peterson KA, Francisco JS. Molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO Journal of Physical Chemistry A. 104: 6227-6232. DOI: 10.1021/Jp0005571  0.526
1999 Peterson KA, Skokov S, Bowman JM. A theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate ab initio potential energy surface The Journal of Chemical Physics. 111: 7446-7456. DOI: 10.1063/1.480069  0.494
1999 Mielke SL, Garrett BC, Peterson KA. The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data Journal of Chemical Physics. 111: 3806-3811. DOI: 10.1063/1.479683  0.434
1999 Feller D, Peterson KA. Re-examination of atomization energies for the Gaussian-2 set of molecules The Journal of Chemical Physics. 110: 8384-8396. DOI: 10.1063/1.478747  0.51
1999 Wilson AK, Woon DE, Peterson KA, Dunning TH. Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton The Journal of Chemical Physics. 110: 7667-7676. DOI: 10.1063/1.478678  0.396
1999 Esposito AP, Stedl T, Jónsson H, Reid PJ, Peterson KA. Absorption and Resonance Raman Study of the2B1(X)−2A2(A) Transition of Chlorine Dioxide in the Gas Phase The Journal of Physical Chemistry A. 103: 1748-1757. DOI: 10.1021/Jp984368I  0.325
1999 Skokov S, Peterson KA, Bowman JM. Perturbative inversion of the HOCl potential energy surface via singular value decomposition Chemical Physics Letters. 312: 494-502. DOI: 10.1016/S0009-2614(99)00996-3  0.497
1998 Skokov S, Qi J, Bowman JM, Yang CY, Gray SK, Peterson KA, Mandelshtam VA. Accurate variational calculations and analysis of the HOCl vibrational energy spectrum Journal of Chemical Physics. 109: 10273-10283. DOI: 10.1063/1.477723  0.518
1998 Peterson KA. Accurate ab initio near-equilibrium potential energy and dipole moment functions of the X2B1 and first excited 2A2 electronic states of OClO and OBrO Journal of Chemical Physics. 109: 8864-8875. DOI: 10.1063/1.477558  0.512
1998 Skokov S, Peterson KA, Bowman JM. An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment Journal of Chemical Physics. 109: 2662-2671. DOI: 10.1063/1.476865  0.526
1998 Woon DE, Peterson KA, Dunning TH. Benchmark calculations with correlated molecular wave functions. IX. the weakly bound complexes Ar-H2 and Ar-HCl Journal of Chemical Physics. 109: 2233-2241. DOI: 10.1063/1.476510  0.689
1998 Dunning TH, Peterson KA. Use of Møller-Plesset perturbation theory in molecular calculations: Spectroscopic constants of first row diatomic molecules Journal of Chemical Physics. 108: 4761-4771. DOI: 10.1063/1.476308  0.673
1998 Feller D, Peterson KA. An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set The Journal of Chemical Physics. 108: 154-176. DOI: 10.1063/1.475370  0.493
1998 Feller D, Dixon DA, Peterson KA. Heats of Formation of Simple Boron Compounds The Journal of Physical Chemistry A. 102: 7053-7059. DOI: 10.1021/Jp981734P  0.512
1998 Peterson KA, Xantheas SS, Dixon DA, Dunning TH. Predicting the proton affinities of H2O and NH3 Journal of Physical Chemistry A. 102: 2449-2454. DOI: 10.1021/Jp971510R  0.629
1998 Van Mourik T, Wilson AK, Peterson KA, Woon DE, Dunning TH. The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets Advances in Quantum Chemistry. 31: 105-135. DOI: 10.1016/S0065-3276(08)60185-9  0.621
1998 Koput J, Peterson KA. The ab initio potential energy surface and spectroscopic constants of HOCl Chemical Physics Letters. 283: 139-146. DOI: 10.1016/S0009-2614(97)01348-1  0.555
1998 Nicklass A, Peterson KA. Core-valence correlation effects for molecules containing first-row atoms. Accurate results using effective core polarization potentials Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 100: 103-111. DOI: 10.1007/S002140050370  0.505
1997 Peterson KA, Dunning, Jr. TH. Benchmark calculations with correlated molecular wave functions. VIII. Bond energies and equilibrium geometries of the CHn and C2Hn (n=1–4) series The Journal of Chemical Physics. 106: 4119-4140. DOI: 10.1063/1.474078  0.304
1997 Peterson KA, Dunning TH. Benchmark calculations with correlated molecular wave functions. VIII. Bond energies and equilibrium geometries of the CHn and C2Hn (n=1-4) series Journal of Chemical Physics. 106: 4119-4140. DOI: 10.1063/1.474078  0.699
1997 Pak Y, Woods RC, Peterson KA. Coupled cluster prediction of vibrational band intensities for SiF2 and PF2+ The Journal of Chemical Physics. 106: 8283-8284. DOI: 10.1063/1.473891  0.635
1997 Pak Y, Woods RC, Peterson KA. Coupled cluster spectroscopic properties and isomerization pathway for the cyanate/fulminate isomer pair, NCO−/CNO− The Journal of Chemical Physics. 106: 5123-5132. DOI: 10.1063/1.473557  0.694
1997 Kumaran SS, Su M, Lim KP, Michael JV, Klippenstein SJ, DiFelice J, Mudipalli PS, Kiefer JH, Dixon DA, Peterson KA. Experiments and Theory on the Thermal Decomposition of CHCl3and the Reactions of CCl2 The Journal of Physical Chemistry A. 101: 8653-8661. DOI: 10.1021/Jp971723G  0.429
1997 Dixon DA, Feller D, Peterson KA. Accurate Calculations of the Electron Affinity and Ionization Potential of the Methyl Radical The Journal of Physical Chemistry A. 101: 9405-9409. DOI: 10.1021/Jp970964L  0.469
1997 Peterson KA, Dunning TH. Benchmark calculations with correlated molecular wave functions. 11. Energetics of the elementary reactions F + H2, O + H2, and H′ + HCl Journal of Physical Chemistry A. 101: 6280-6292. DOI: 10.1021/Jp970676P  0.673
1997 Chang T, Dang LX, Peterson KA. Computer Simulation of Chloroform with a Polarizable Potential Model The Journal of Physical Chemistry B. 101: 3413-3419. DOI: 10.1021/Jp9638550  0.384
1997 Peterson KA. Accurate ab initio near-equilibrium potential energy and dipole moment functions of HOCl and HOBr Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1051-1064. DOI: 10.1016/S1386-1425(97)00014-0  0.503
1997 Peterson KA, Dunning TH. The CO molecule: The role of basis set and correlation treatment in the calculation of molecular properties Journal of Molecular Structure: Theochem. 400: 93-117. DOI: 10.1016/S0166-1280(97)90271-2  0.696
1997 Feller D, Peterson KA. Hydrogen fluoride: a critical comparison of theoretical and experimental results Journal of Molecular Structure: Theochem. 400: 69-92. DOI: 10.1016/S0166-1280(97)90269-4  0.458
1997 Peterson KA, Wilson AK, Woon DE, Dunning TH. Benchmark calculations with correlated molecular wave functions XII. Core correlation effects on the homonuclear diatomic molecules B2-F2 Theoretical Chemistry Accounts. 97: 251-259. DOI: 10.1007/S002140050259  0.674
1996 Peterson KA, Werner H. The photodissociation of ClO2: Potential energy surfaces of OClO→Cl+O2 The Journal of Chemical Physics. 105: 9823-9832. DOI: 10.1063/1.472851  0.569
1996 Pak Y, Woods RC, Peterson KA. A coupled cluster study of the spectroscopic properties and electric dipole moment functions of nitrous sulfide The Journal of Chemical Physics. 104: 7073-7080. DOI: 10.1063/1.471425  0.704
1996 Woon DE, Dunning TH, Peterson KA. Ab initio investigation of the N2–HF complex: Accurate structure and energetics The Journal of Chemical Physics. 104: 5883-5891. DOI: 10.1063/1.471320  0.502
1996 McCarthy MI, Peterson KA, Hess WP. Electronic Structure of Sodium Nitrate:  Investigations of Laser Desorption Mechanisms The Journal of Physical Chemistry. 100: 6708-6714. DOI: 10.1021/Jp953108N  0.424
1995 Glendening ED, Feller D, Peterson KA, McCullough EA, Miller RJ. The dipole moment and magnetic hyperfine properties of the excited A 2Σ+(3sσ) Rydberg state of nitric oxide The Journal of Chemical Physics. 103: 3517-3525. DOI: 10.1063/1.470236  0.401
1995 Pak Y, Woods RC, Peterson KA. A coupled cluster study of the structures, spectroscopic properties, and isomerization path of NCS− and CNS− The Journal of Chemical Physics. 103: 9304-9311. DOI: 10.1063/1.469989  0.711
1995 Peterson KA. Accurate multireference configuration interaction calculations on the lowest1Σ+and3Π electronic states of C2, CN+, BN, and BO+ The Journal of Chemical Physics. 102: 262-277. DOI: 10.1063/1.469399  0.509
1995 Peterson KA, Dunning TH. Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer The Journal of Chemical Physics. 102: 2032-2041. DOI: 10.1063/1.468725  0.684
1995 Peterson KA, Dunning TH. Intrinsic errors in several ab initio methods. The dissociation energy of N2 Journal of Physical Chemistry. 99: 3898-3901. DOI: 10.1021/J100012A005  0.682
1994 Feller D, Glendening ED, Kendall RA, Peterson KA. An extended basis set ab initio study of Li+(H2O)n, n=1–6 The Journal of Chemical Physics. 100: 4981-4997. DOI: 10.1063/1.467217  0.462
1994 Peterson KA, Woon DE, Dunning TH. Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction The Journal of Chemical Physics. 100: 7410-7415. DOI: 10.1063/1.466884  0.435
1993 Peterson KA, Werner H. A multireference configuration interaction study of the low‐lying electronic states of ClO+2and theX 1A1state of ClO−2 The Journal of Chemical Physics. 99: 302-307. DOI: 10.1063/1.465808  0.601
1993 Peterson KA, Kendall RA, Dunning TH. Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics The Journal of Chemical Physics. 99: 9790-9805. DOI: 10.1063/1.465461  0.704
1993 Peterson KA, Kendall RA, Dunning TH. Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides Journal of Chemical Physics. 99: 1930-1944. DOI: 10.1063/1.465307  0.694
1992 Peterson KA, Werner H. Multireference configuration interaction calculations of the low‐lying electronic states of ClO2 The Journal of Chemical Physics. 96: 8948-8961. DOI: 10.1063/1.462253  0.596
1992 Hampel C, Peterson KA, Werner HJ. A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods Chemical Physics Letters. 190: 1-12. DOI: 10.1016/0009-2614(92)86093-W  0.634
1991 Peterson KA, Petrmichl RH, McClain RL, Woods RC. Submillimeter wave spectroscopy of XeH+and XeD+ The Journal of Chemical Physics. 95: 2352-2360. DOI: 10.1063/1.460941  0.537
1991 Peterson KA, Woods RC. Spectroscopic constants and dipole moment functions of the 22 electron dications SiNe++, PF++, SO++, NCl++, and CAr++ The Journal of Chemical Physics. 95: 3528-3535. DOI: 10.1063/1.460855  0.65
1991 Peterson KA, Mayrhofer RC, Woods RC. Spectroscopic properties of OCS and OCCl+ by Mo/ller–Plesset perturbation theory and configuration interaction The Journal of Chemical Physics. 94: 431-441. DOI: 10.1063/1.460358  0.674
1991 Peterson KA, Mayrhofer RC, Sibert EL, Woods RC. Complete active space self‐consistent field potential energy surfaces, dipole moment functions, and spectroscopic properties of O3, CF2, NO−2, and NF+2 Journal of Chemical Physics. 94: 414-430. DOI: 10.1063/1.460357  0.641
1991 Petrmichl RH, Peterson KA, Woods RC. The microwave spectrum of PO+: Comparison to SiF+ The Journal of Chemical Physics. 94: 3504-3510. DOI: 10.1063/1.459771  0.616
1991 Peterson KA, Mayrhofer RC, Sibert EL, Woods RC. Complete active space self-consistent field potential energy surfaces, dipole moment functions, and spectroscopic properties of O3, CF 2, NO2 -, and NF2 + The Journal of Chemical Physics. 94: 414-430.  0.492
1990 Peterson KA, Woods RC, Rosmus P, Werner H. Spectroscopic properties of theX 1Σ+anda 3Π electronic states of CF+, SiF+, and CCl+by multireference configuration interaction The Journal of Chemical Physics. 93: 1889-1894. DOI: 10.1063/1.459066  0.736
1990 Peterson KA, Woods RC. Anabinitiostudy of the 24 electron radicals PF, SO, NCl, SF+, ClO+, SiF−, PO−, NS−, and CCl−in theirX 3∑−electronic states The Journal of Chemical Physics. 93: 1876-1888. DOI: 10.1063/1.459065  0.718
1990 Peterson KA, Mayrhofer RC, Woods RC. Configuration interaction spectroscopic properties of X 2Σ+ HNC+ and X 2Π HCN+ The Journal of Chemical Physics. 93: 4946-4953. DOI: 10.1063/1.458683  0.676
1990 Peterson KA, Woods RC. Theoretical dipole moment functions involving the a 3Π and a’ 3Σ+ states of carbon monoxide The Journal of Chemical Physics. 93: 5029-5036. DOI: 10.1063/1.458640  0.689
1990 Peterson KA, Mayrhofer RC, Woods RC. The potential energy and dipole moment surfaces of NF2 and O−3 by complete active space self‐consistent field The Journal of Chemical Physics. 93: 5020-5028. DOI: 10.1063/1.458639  0.659
1990 Peterson KA, Woods RC. Configuration interaction potential energy and dipole moment functions for thirteen 22 electron diatomics The Journal of Chemical Physics. 92: 6061-6068. DOI: 10.1063/1.458378  0.678
1990 Peterson KA, Woods RC. An ab initio investigation of the spectroscopic properties of ClF, ArF+, SF−, and ClO− in their ground electronic states The Journal of Chemical Physics. 92: 7412-7417. DOI: 10.1063/1.458226  0.72
1989 Peterson KA, Woods RC. Ground state spectroscopic and thermodynamic properties of AlO−, SiN−, CP−, BS−, BO−, and CN− from Mo/ller–Plesset perturbation theory The Journal of Chemical Physics. 90: 7239-7250. DOI: 10.1063/1.456201  0.684
1988 Peterson KA, Woods RC. Predictions of the rotational and vibrational spectra of SiF+, PO+, and NS+ by Mo/ller–Plesset perturbation theory The Journal of Chemical Physics. 89: 4929-4944. DOI: 10.1063/1.455636  0.691
1988 Petrmichl RH, Peterson KA, Woods RC. The microwave spectrum of SiF+ The Journal of Chemical Physics. 89: 5454-5459. DOI: 10.1063/1.455597  0.602
1988 Peterson KA, Woods RC. An investigation of the HBCl+–BClH+ system by Mo/ller–Plesset perturbation theory The Journal of Chemical Physics. 88: 1074-1079. DOI: 10.1063/1.454225  0.687
1987 Peterson KA, Woods RC. An ab initio investigation of the spectroscopic properties of BCl, CS, CCl+, BF, CO, CF+, N2, CN−, and NO+ The Journal of Chemical Physics. 87: 4409-4418. DOI: 10.1063/1.452852  0.623
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