Zobrazeno 41 - 50
of 88
pro vyhledávání: '"Stuart M. Rothstein"'
Autor:
Stuart M. Rothstein, Heather L. Gordon
This chapter reviews automated histogram filtering (AHF), a recently developed approach to cluster analysis, and describes two applications of this methodology, illustrating its power as a tool for analysis of biomolecular simulation data. The first
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e2dfbe57e529cc7177de8f722d35de4
https://doi.org/10.1016/b978-044452220-7/50079-4
https://doi.org/10.1016/b978-044452220-7/50079-4
Autor:
Miroslav Hornik, Stuart M. Rothstein
Publikováno v:
Recent Advances in Quantum Monte Carlo Methods — Part II
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f63f3ff60900d05fbbc9b734c6859ca1
https://doi.org/10.1142/9789812775696_0006
https://doi.org/10.1142/9789812775696_0006
Publikováno v:
Recent Advances in Computational Chemistry ISBN: 9789810249458
Recent Advances in Quantum Monte Carlo Methods — Part II
Recent Advances in Quantum Monte Carlo Methods — Part II
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::99b0ed9157d84ae7c65b404ac1152766
https://doi.org/10.1142/4956
https://doi.org/10.1142/4956
Publikováno v:
ACS Symposium Series. :ix-ix
Publikováno v:
Physical Chemistry Chemical Physics. 13:8031
We apply reptation quantum Monte Carlo to calculate one- and two-electron properties for ground-state LiH, including all tensor components for static polarizabilities and hyperpolarizabilities to fourth-order in the field. The importance sampling is
Autor:
Patricia Wang Pan, Stuart M. Rothstein, Shigenori Tanaka, Russell J. Dickson, Heather L. Gordon
Publikováno v:
The Journal of Chemical Physics. 122:034904
Functionally relevant motion of proteins has been associated with a number of atoms moving in a concerted fashion along so-called "collective coordinates." We present an approach to extract collective coordinates from conformations obtained from mole
Publikováno v:
The Journal of Chemical Physics. 114:6960-6960
Publikováno v:
Journal of Chemical Education. 76:1378
Although it is an exactly solvable problem, in a standard quantum chemistry course the quantum mechanical treatment of H2+ is usually done within the LCAO-MO approximation. Even allowing for variab...
Autor:
Stuart M. Rothstein
Publikováno v:
International Journal of Quantum Chemistry. 61:153-153