Zobrazeno 1 - 10
of 66
pro vyhledávání: '"Ryan P. A. Bettens"'
Autor:
John F. Ouyang, Ryan P. A. Bettens
Publikováno v:
CHIMIA, Vol 69, Iss 3 (2015)
The first attempt to describe water dates back to 1933 with the Bernal–Fowler model and it would take another forty years before the first computer simulation of liquid water by Barker and Watts in 1969. Since then, over a hundred different water m
Externí odkaz:
https://doaj.org/article/fe8f07f1c30245d9b775604dc261e35f
Publikováno v:
Chemical Papers. 77:47-61
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76265759e1c1a76c036781fc8fb9b735
https://doi.org/10.1007/s11696-022-02340-8
https://doi.org/10.1007/s11696-022-02340-8
Publikováno v:
Computational and Theoretical Chemistry. 1201:113267
The higher impact sensitivity of many energetic materials has become one of the major obstacles which diminishes its wide range of applications in various fields. Salt formation is an effective approach that enhances the stability of the molecules to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4feab97faf223dcfd9d4485cbf770dde
https://doi.org/10.1016/j.comptc.2021.113267
https://doi.org/10.1016/j.comptc.2021.113267
Autor:
Haina Wang, Ryan P. A. Bettens
Publikováno v:
Physical chemistry chemical physics : PCCP. 21(8)
The potential energy surface (PES) of a chemical system is an analytical function that outputs the potential energy of the system when a nuclear configuration is given as input. The PESs of small atmospheric clusters have theoretical as well as envir
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::603204add58b2f7ef821c6ad6dd96855
https://pubmed.ncbi.nlm.nih.gov/30735214
https://pubmed.ncbi.nlm.nih.gov/30735214
Autor:
Ryan P. A. Bettens, John F. Ouyang
Publikováno v:
Journal of Chemical Theory and Computation. 12:5860-5867
Many-body effects are required for an accurate description of both structure and dynamics of large chemical systems. However, there are numerous such interactions to consider, and it is not obvious which ones are significant. We provide a general and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d93a8ae9d4903b2eb8b3427253d32a5
https://doi.org/10.1021/acs.jctc.6b00864
https://doi.org/10.1021/acs.jctc.6b00864
Publikováno v:
Journal of Chemical Theory and Computation. 10:3699-3707
Longstanding conventional wisdom dictates that the widely used Many-Body Expansion (MBE) converges rapidly by the four-body term when applied to large chemical systems. We have found, however, that this is not true for calculations using many common,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5edaf4a7351cea3670f6213f1639ac3
https://doi.org/10.1021/ct500396b
https://doi.org/10.1021/ct500396b
Publikováno v:
Chemical Physics Letters. 555:247-251
The CH 3 + + H 2 → CH 5 + + h ν radiative associative reaction plays a major role in the synthesis of complex hydrocarbons in interstellar dust clouds and was studied using a part-classical, part- ab initio approach. A first-principles potential e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f18dd56c351343f284d69dba5856f54
https://doi.org/10.1016/j.cplett.2012.10.057
https://doi.org/10.1016/j.cplett.2012.10.057
Publikováno v:
Chemical Physics Letters. 524:90-95
In this work, we study the hydration free energies of butane, zwitterionic alanine, valine, serine, threonine, and asparagine, and two neuraminidase inhibitors by means of Monte Carlo (MC) simulation. The solute molecule, represented in the form of d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c61f5684a4a4a87db65c6ab543b4a766
https://doi.org/10.1016/j.cplett.2011.12.030
https://doi.org/10.1016/j.cplett.2011.12.030
Autor:
Ryan P. A. Bettens, Adrian M. Lee
Publikováno v:
Chemical Physics Letters. 449:341-346
In the energy-based fragmentation approach to computing the interaction energy between two molecules many interaction energies between small fragment molecules are required. Tens of thousands of these interactions are required if one of the molecules
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57707b6de65517298ebb13fc5193d809
https://doi.org/10.1016/j.cplett.2007.10.073
https://doi.org/10.1016/j.cplett.2007.10.073
Autor:
Ryan P. A. Bettens, Adrian M. Lee
Publikováno v:
The Journal of Physical Chemistry A. 111:5111-5115
The nuclear magnetic shielding tensor is a molecular property that can be computed from first principles. In this work we show that by utilizing the fragmentation approach, one is able to accurately compute this property for a large class of molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0e4949948bce9279bb28a87de59a2d9
https://doi.org/10.1021/jp0718754
https://doi.org/10.1021/jp0718754