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Kepp, Kasper P. (2017) Benchmarking Density Functionals for Chemical Bonds of Gold. The Journal of Physical Chemistry A, 121 (9). 2022-2034 doi:10.1021/acs.jpca.6b12086

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Reference TypeJournal (article/letter/editorial)
TitleBenchmarking Density Functionals for Chemical Bonds of Gold
JournalThe Journal of Physical Chemistry A
AuthorsKepp, Kasper P.Author
Year2017 (March 9)Volume121
Issue9
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.6b12086Search in ResearchGate
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Mindat Ref. ID3968321Long-form Identifiermindat:1:5:3968321:4
GUID0
Full ReferenceKepp, Kasper P. (2017) Benchmarking Density Functionals for Chemical Bonds of Gold. The Journal of Physical Chemistry A, 121 (9). 2022-2034 doi:10.1021/acs.jpca.6b12086
Plain TextKepp, Kasper P. (2017) Benchmarking Density Functionals for Chemical Bonds of Gold. The Journal of Physical Chemistry A, 121 (9). 2022-2034 doi:10.1021/acs.jpca.6b12086
In(2017, March) The Journal of Physical Chemistry A Vol. 121 (9) American Chemical Society (ACS)

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Kepp, Kasper P. (2017) Trends in Strong Chemical Bonding in C2, CN, CN–, CO, N2, NO, NO+, and O2. The Journal of Physical Chemistry A, 121 (47). 9092-9098 doi:10.1021/acs.jpca.7b08201
Kepp, Kasper P. (2018) Energy vs. density on paths toward more exact density functionals. Physical Chemistry Chemical Physics, 20 (11). 7538-7548 doi:10.1039/c7cp07730k
Mortensen, Sara R., Kepp, Kasper P. (2015) Spin Propensities of Octahedral Complexes From Density Functional Theory. The Journal of Physical Chemistry A, 119 (17). 4041-4050 doi:10.1021/acs.jpca.5b01626
Moltved, Klaus A., Kepp, Kasper P. (2020) Using electronegativity and hardness to test density functionals. The Journal of Chemical Physics, 152 (24) 244113pp. doi:10.1063/5.0006189
Siig, Oliver S., Kepp, Kasper P. (2018) Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional. The Journal of Physical Chemistry A, 122 (16). 4208-4217 doi:10.1021/acs.jpca.8b02027
Kepp, Kasper P. (2019) Free Energies of Hydration for Metal Ions from Heats of Vaporization. The Journal of Physical Chemistry A, 123 (30). 6536-6546 doi:10.1021/acs.jpca.9b05140
Kepp, Kasper P. (2018) Thermochemically Consistent Free Energies of Hydration for Di- and Trivalent Metal Ions. The Journal of Physical Chemistry A, 122 (37). 7464-7471 doi:10.1021/acs.jpca.8b06674
Moltved, Klaus A., Kepp, Kasper P. (2019) The Metal Hydride Problem of Computational Chemistry: Origins and Consequences. The Journal of Physical Chemistry A, 123 (13). 2888-2900 doi:10.1021/acs.jpca.9b02367
Gomes, Leticia A.; Lopez, Steven A. (2025) Benchmarking Density Functionals for Ground- and Excited-State Reduction and Oxidation Potentials of Organic Photoredox Catalysts. The Journal of Physical Chemistry A, 129 (27). doi:10.1021/acs.jpca.5c02406
Yeo, Christina, Nguyen, Minh, Wang, Lee-Ping (2022) Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides. The Journal of Physical Chemistry A, 126 (42) 7566-7577 doi:10.1021/acs.jpca.2c03072
Adrion, Daniel M., Kaliakin, Danil S., Neal, Patrick, Lopez, Steven A. (2021) Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search. The Journal of Physical Chemistry A, 125 (29) 6474-6485 doi:10.1021/acs.jpca.1c01695
 
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