Articles with public access mandates - Kirk A PetersonLearn more
Not available anywhere: 15
Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues
F Holka, PG Szalay, J Fremont, M Rey, KA Peterson, VG Tyuterev
The Journal of chemical physics 134 (9), 2011
Mandates: Hungarian Scientific Research Fund
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
Z Fang, Z Lee, KA Peterson, DA Dixon
Journal of chemical theory and computation 12 (8), 3583-3592, 2016
Mandates: US Department of Energy
Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements
KA Peterson, C Krause, H Stoll, JG Hill, HJ Werner
Molecular Physics 109 (22), 2607-2623, 2011
Mandates: German Research Foundation
Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications
D Figgen, KA Peterson, H Stoll
The Journal of chemical physics 128 (3), 2008
Mandates: German Research Foundation
Structures and Properties of the Products of the Reaction of Lanthanide Atoms with H2O: Dominance of the +II Oxidation State
TC Mikulas, M Chen, Z Fang, KA Peterson, L Andrews, DA Dixon
The Journal of Physical Chemistry A 120 (5), 793-804, 2016
Mandates: US Department of Energy
Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3
RR Persaud, M Chen, KA Peterson, DA Dixon
The Journal of Physical Chemistry A 123 (6), 1198-1207, 2019
Mandates: US Department of Energy
Coupled Cluster Studies of Platinum–Actinide Interactions. Thermochemistry of PtAnOn+ (n = 0–2 and An = U, Np, Pu)
R Feng, ED Glendening, KA Peterson
The Journal of Physical Chemistry A 125 (24), 5335-5345, 2021
Mandates: US Department of Energy
Gaussian basis sets for lanthanide and actinide elements: Strategies for their development and use
KA Peterson, KG Dyall
Computational Methods in Lanthanide and Actinide Chemistry, 195-216, 2015
Mandates: US Department of Energy
Guided Ion Beam Studies of the Thorium Monocarbonyl Cation Bond Dissociation Energy and Theoretical Unveiling of Different Isomers of [Th,O,C]+ and Their …
A Kafle, PB Armentrout, SR Battey, KA Peterson
Inorganic Chemistry 60 (14), 10426-10438, 2021
Mandates: US Department of Energy
On the development of accurate Gaussian basis sets for f-block elements
KA Peterson, JG Hill
Annual Reports in Computational Chemistry 14, 47-74, 2018
Mandates: US Department of Energy
Computational Study of Molecular Hydrogen Adsorption over Small (MO2)n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4)
Z Fang, M Vasiliu, KA Peterson, DA Dixon
The Journal of Physical Chemistry A 122 (17), 4338-4349, 2018
Mandates: US Department of Energy
Structural and vibrational properties of iodopentafluorobenzene: A combined Raman and infrared spectral and theoretical study
MH Palmer, M Biczysko, KA Peterson, CS Stapleton, SP Wells
The Journal of Physical Chemistry A 121 (41), 7917-7924, 2017
Mandates: National Natural Science Foundation of China
Accurate spectroscopic characterization of the HOC (O) O radical: A route toward its experimental identification
C Puzzarini, M Biczysko, KA Peterson, JS Francisco, R Linguerri
The Journal of chemical physics 147 (2), 2017
Mandates: National Natural Science Foundation of China, European Commission …
Active Thermochemical Tables: Enthalpies of Formation of Bromo-and Iodo-Methanes, Ethenes and Ethynes
DH Bross, GB Bacskay, KA Peterson, B Ruscic
The Journal of Physical Chemistry A 127 (3), 704-723, 2023
Mandates: US Department of Energy, US National Institutes of Health
Probing actinide bonds in the gas phase: theory and spectroscopy
MC Heaven, KA Peterson
Experimental and theoretical approaches to actinide chemistry, 1-52, 2018
Mandates: US Department of Energy
Available somewhere: 69
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
KA Peterson, TB Adler, HJ Werner
The Journal of chemical physics 128 (8), 2008
Mandates: German Research Foundation
The Molpro quantum chemistry package
HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ...
The Journal of chemical physics 152 (14), 2020
Mandates: German Research Foundation, UK Engineering and Physical Sciences Research …
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
D Figgen, KA Peterson, M Dolg, H Stoll
The Journal of chemical physics 130 (16), 2009
Mandates: German Research Foundation
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
JG Hill, KA Peterson, G Knizia, HJ Werner
The Journal of chemical physics 131 (19), 2009
Mandates: German Research Foundation
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 …
JG Hill, KA Peterson
The Journal of Chemical Physics 147 (24), 2017
Mandates: US Department of Energy, UK Engineering and Physical Sciences Research Council
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