Zobrazeno 1 - 10
of 69
pro vyhledávání: '"Horn, Paul R"'
Publikováno v:
Phys. Chem. Chem. Phys., 2021, 23, 928-943
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions, polarization, and
Externí odkaz:
http://arxiv.org/abs/2011.04918
Autor:
Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie
Publikováno v:
Journal of Chemical Physics; 8/28/20221, Vol. 155 Issue 8, p1-59, 59p
Publikováno v:
Physical chemistry chemical physics : PCCP, vol 22, iss 23
Intermolecular interactions between radicals and closed-shell molecules are ubiquitous in chemical processes, ranging from the benchtop to the atmosphere and extraterrestrial space. While energy decomposition analysis (EDA) schemes for closed-shell m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::5d5210916aeeb8244c309f4528777660
https://escholarship.org/uc/item/1x09n7dk
https://escholarship.org/uc/item/1x09n7dk
Akademický článek
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Autor:
Yuezhi Mao, Horn, Paul R., Mardirossian, Narbe, Head-Gordon, Teresa, Skylaris, Chris-Kriton, Head-Gordon, Martin
Publikováno v:
Journal of Chemical Physics; 2016, Vol. 145 Issue 4, p1-17, 17p, 2 Diagrams, 13 Charts, 5 Graphs
Publikováno v:
Journal of Chemical Physics; 2016, Vol. 144 Issue 11, p114107-1-114107-13, 13p, 1 Color Photograph, 12 Graphs
Autor:
Horn, Paul R., Head-Gordon, Martin
Publikováno v:
Journal of Chemical Physics; 2016, Vol. 144 Issue 8, p084118-1-084118-12, 12p, 1 Diagram, 1 Chart, 8 Graphs
Autor:
Horn, Paul R., Head-Gordon, Martin
Publikováno v:
Journal of Chemical Physics; 2015, Vol. 143 Issue 11, p1-21, 21p, 12 Graphs
Publikováno v:
Journal of Chemical Physics; 2015, Vol. 143 Issue 2, p1-8, 8p, 3 Charts, 3 Graphs
Autor:
Mao, Yuezhi, Loipersberger, Matthias, Horn, Paul R., Das, Akshaya, Demerdash, Omar, Levine, Daniel S., Prasad Veccham, Srimukh, Head-Gordon, Teresa, Head-Gordon, Martin
Publikováno v:
Annual Review of Physical Chemistry; 2021, Vol. 72, p641-666, 22p