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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

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Reference TypeJournal (article/letter/editorial)
TitleEnergy vs. density on paths toward more exact density functionals
JournalPhysical Chemistry Chemical Physics
AuthorsKepp, Kasper P.Author
Year2018Volume20
Issue11
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c7cp07730kSearch in ResearchGate
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Mindat Ref. ID4032709Long-form Identifiermindat:1:5:4032709:5
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Full ReferenceKepp, 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
Plain TextKepp, 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
In(2018) Physical Chemistry Chemical Physics Vol. 20 (11) Royal Society of Chemistry (RSC)

See Also

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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
Kepp, Kasper P. (2017) Comment on “Density functional theory is straying from the path toward the exact functional”. Science, 356 (6337). 496 doi:10.1126/science.aam9364
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
Mehta, Nisha, Casanova-Páez, Marcos, Goerigk, Lars (2018) Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?. Physical Chemistry Chemical Physics, 20 (36). 23175-23194 doi:10.1039/c8cp03852j
Kepp, Kasper P. (2017) Heme isomers substantially affect heme's electronic structure and function. Physical Chemistry Chemical Physics, 19 (33). 22355-22362 doi:10.1039/c7cp03285d
Mehra, Rukmankesh, Dehury, Budheswar, Kepp, Kasper P. (2020) Cryo-temperature effects on membrane protein structure and dynamics. Physical Chemistry Chemical Physics, 22 (10). 5427-5438 doi:10.1039/c9cp06723j
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
Mehra, Rukmankesh, Kepp, Kasper P. (2019) Contribution of substrate reorganization energies of electron transfer to laccase activity. Physical Chemistry Chemical Physics, 21 (28). 15805-15814 doi:10.1039/c9cp01012b
Thakkar, Ajit J., McCarthy, Shane P. (2009) Toward improved density functionals for the correlation energy. The Journal of Chemical Physics, 131 (13). 134109pp. doi:10.1063/1.3243845
Burke, Andrew, Miller, Marshall (2010) Testing of electrochemical capacitors: Capacitance, resistance, energy density, and power capability. Electrochimica Acta, 55 (25). 7538-7548 doi:10.1016/j.electacta.2010.04.074
 
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