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pro vyhledávání: '"Rick, Steven W."'
Using a neural network potential (ANI-1ccx) generated from quantum data on a large data set of molecules and pairs of molecules, isothermal, constant volume simulations demonstrate that the model can be as accurate as ab initio molecular dynamics for
Externí odkaz:
http://arxiv.org/abs/2101.02754
Publikováno v:
In Journal of Molecular Graphics and Modelling May 2022 112
Akademický článek
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Publikováno v:
In Journal of Molecular Graphics and Modelling November 2021 108
Autor:
Rick, Steven W., Thompson, Ward H.
Publikováno v:
Journal of Chemical Physics; 5/21/2023, Vol. 158 Issue 19, p1-11, 11p
Autor:
You, Xinli, Chaudhari, Mangesh I., Pratt, Lawrence R., Pesika, Noshir, Aritakula, Kalika M., Rick, Steven W.
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with the solve
Externí odkaz:
http://arxiv.org/abs/1212.5304
Autor:
Rick, Steven W.
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential shifting,
Externí odkaz:
http://arxiv.org/abs/cond-mat/9909255
Publikováno v:
J. Phys. Chem. B 101, 3017-3020 (1997)
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent contribut
Externí odkaz:
http://arxiv.org/abs/physics/9704020
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of electronegativi
Externí odkaz:
http://arxiv.org/abs/chem-ph/9406002
Autor:
Rick, Steven W., Doll, J. D.
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak isotopic dependen
Externí odkaz:
http://arxiv.org/abs/chem-ph/9403008