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pro vyhledávání: '"ALSTON, J"'
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Linear approximation of Iterative Stockholder Analysis model (LISA) [J.
Externí odkaz:
http://arxiv.org/abs/2405.08455
The many-body polarization energy is the major source of non-additivity in strongly polar systems such as water. This non-additivity is often considerable and must be included, if only in an average manner, to correctly describe the physical properti
Externí odkaz:
http://arxiv.org/abs/1908.04668
New angles on standard force fields: towards a general approach for treating atomic-level anisotropy
Publikováno v:
J. Chem. Theory Comput., 2018, 14 (2), pp 739--758
Nearly all standard force fields employ the 'sum-of-spheres' approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly non-spherical shapes, leading to int
Externí odkaz:
http://arxiv.org/abs/1807.07096
Recently we have developed a robust, basis-space implementation of the iterated stockholder atoms (BS-ISA) approach for defining atoms in a molecule. This approach has been shown to yield rapidly convergent distributed multipole expansions with a wel
Externí odkaz:
http://arxiv.org/abs/1806.06737
Autor:
Tan, Lei, Misquitta, Alston J, Sapelkin, Andrei, Fang, Le, Wilson, Rory M, Zhang, Baowei, Zhu, Tingting, Riehle, Frank S, Han, Shuo, Yu, Kui, Dove, Martin T
Four kinds of magic-size CdS clusters and two different regular CdS quantum dots have been studied by x-ray total scattering technique and pair distribution function method. Results for the regular CdS quantum dots could be modelled as a mixed phase
Externí odkaz:
http://arxiv.org/abs/1806.03274
Publikováno v:
Journal of Chemical Physics; 12/28/2023, Vol. 159 Issue 24, p1-19, 19p
Akademický článek
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Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones (${A}/{r^{12}}$) or Born-Mayer ($A\exp(-Br)$) forms. Despite their widespread use, these simple functional forms are often unable to describ
Externí odkaz:
http://arxiv.org/abs/1606.00734
In Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first principles and demonstrated how the CamCASP program can be used to deri
Externí odkaz:
http://arxiv.org/abs/1512.06155
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms, which are ess
Externí odkaz:
http://arxiv.org/abs/1512.06150