Zobrazeno 1 - 10
of 155
pro vyhledávání: '"Donald Truhlar"'
Publikováno v:
Angewandte Chemie; June 2008, Vol. 120 Issue: 27 p5112-5115, 4p
Publikováno v:
Journal of the American Chemical Society. 144:19910-19920
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f54c2ed837cae674cd1a4147e2d791da
https://doi.org/10.1021/jacs.2c07994
https://doi.org/10.1021/jacs.2c07994
Autor:
Donald Truhlar, Jingyun Ye
Publikováno v:
Journal of the American Chemical Society. 144:12850-12860
Reference states are useful as models for facilitating calculations of equilibrium constants, and they may also serve as standard states that are convenient for organizing and tabulating thermodynamic data; however, standard state conventions and app
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23bda6fb7b34f9912921db3ab8b57a01
https://doi.org/10.1021/jacs.2c04333
https://doi.org/10.1021/jacs.2c04333
Machine-learned representations of potential energy surfaces generated in the output layer of a feedforward neural network are becoming increasingly popular. One difficulty with neural-network output is that it is often unreliable in regions where tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59e43c752bd0b791811b018786e186f0
https://doi.org/10.26434/chemrxiv-2023-0cwdz-v2
https://doi.org/10.26434/chemrxiv-2023-0cwdz-v2
Machine-learned representations of potential energy surfaces generated in the output layer of a feedforward neural network are becoming increasingly popular. One difficulty with neural-network output is that it is often unreliable in regions where tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::046dc8e2c7f2d18f380026902433ddfb
https://doi.org/10.26434/chemrxiv-2023-0cwdz
https://doi.org/10.26434/chemrxiv-2023-0cwdz
Autor:
Schreiner, Peter 4;R.
Publikováno v:
Angewandte Chemie. International Edition; June 2007, Vol. 46 Issue: 23 p4217-4219, 3p
Autor:
Schreiner, Peter 4;R.
Publikováno v:
Angewandte Chemie; June 2007, Vol. 119 Issue: 23 p4295-4297, 3p
Publikováno v:
The Journal of Physical Chemistry A. 126:3006-3014
Intramolecular vibrational energy relaxation (IVR) is important in many problems in chemical physics. Here, we apply the short-time Fourier transform method for analyzing IVR with classical dynamics. Calculating time-dependent Fourier transforms to p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8530c9e33d07b657a62fd58dc6601979
https://doi.org/10.1021/acs.jpca.1c09905
https://doi.org/10.1021/acs.jpca.1c09905
Publikováno v:
Faraday Discussions. 238:431-460
A new extension of the TUMME master-equation program is used to explore the time evolutions of the concentrations of the OH radical and the reaction complex under pseudo-first-order conditions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1480adb856219a4d06213dd47bde9471
https://doi.org/10.1039/d2fd00024e
https://doi.org/10.1039/d2fd00024e
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-SCF multireference method that has been successful at computing ground- and excited-state energies. However, MC-PDFT is a single-state method in which the final MC-PDFT energies do
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d23c0b5e8bbd00088b92fbadc85f7fd5
https://doi.org/10.26434/chemrxiv-2023-7d0gv
https://doi.org/10.26434/chemrxiv-2023-7d0gv