Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Donald Truhlar"'
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
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
Autor:
Chasity Love-Nkansah, Kang Sun, Chuan-Jian Zhong, Boris Averkiev, Donald Truhlar, Lichang Wang
The structural and electronic properties of small Cu clusters were studied using density functional theory (DFT) calculations. The Cu clusters consist of up to fifty-five atoms with linear, planar, and three-dimensional structures. Five functionals,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03798b8d79e8616492e3776c29e7d47e
https://doi.org/10.26434/chemrxiv-2022-78683
https://doi.org/10.26434/chemrxiv-2022-78683
We have calculated state-averaged complete-active-space self-consistent-field (SA-CASSCF), multiconfiguration pair-density functional theory (MC-PDFT), hybrid MC-PDFT (HMC-PDFT), and n-electron valence state second-order perturbation theory (NEVPT2)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a2c33b5420d662b1819ca50c89b952e
https://doi.org/10.26434/chemrxiv-2022-9g7fd
https://doi.org/10.26434/chemrxiv-2022-9g7fd
The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79c9b6daea0c2c7912d7d1665c56b126
https://doi.org/10.26434/chemrxiv-2021-xr3x5
https://doi.org/10.26434/chemrxiv-2021-xr3x5