Sfoglia per Rivista ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY
Mostrati risultati da 1 a 10 di 10
COLL 123-Oxygen buffering at reducible oxide surfaces: Interplay between vacancies, electron localization, and adsorbate mobility on ceria
2007-01-01 Fabris, Stefano
COMP 271-Accurate sampling using stochastic dynamics
2007-01-01 Bussi, G.; Parrinello, M.
COMP 8-Canonical sampling through velocity rescaling
2007-01-01 Bussi, G.; Donadio, D.; Parrinello, M.
Conformational transitions in adenine sensing riboswitch: A computational study
2013-01-01 Di Palma, F.; Colizzi, F.; Bussi, G.
Ionic charge transfer effects in water, channels and enzymes
2005-01-01 Dal Peraro, Matteo; Lamoureux, G; Ivanov, I; Raugei, Simone; Magistrato, A; Carloni, P; Klein, Ml
Mechanism of proteolysis of anthrax lethal factor. An ab initio and hybrid QM/MM molecular dynamics study
2005-01-01 Magistrato, Alessandra
Nitrogen fixation by a biologically-inspired catalyst: An ab initio and hybrid qm/mm molecular dynamics study
2004-01-01 Magistrato, A; Carloni, P
Phonons from density-functional perturbation theory
1997-01-01 Baroni, Stefano
Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations.
2002-01-01 Magistrato, A; Rothlisberger, U; Klein, Ml
Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations.
2002-01-01 Magistrato, A; Rothlisberger, U; Klein, Ml
Mostrati risultati da 1 a 10 di 10
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