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Computational evidence for intramolecular hydrogen bonding and nonbonding X center dot center dot center dot O interactions in 2 '-haloflavonols
(Beilstein-institutFrankfurt Am MainAlemanha, 2012)
Hardware implementation of non-bonded forces in molecular dynamics simulations
(Universidad del ValleColombiaFACULTAD DE INGENIERÍAINGENIERIA ELECTRÓNICA, 2011)
Molecular Dynamics is a computational method based on classical mechanics to describe the behavior of a molecular system. This method is used in biomolecular simulations, which are intended to contribute to the study and ...
Halogenated six-membered rings: a theoretical approach for substituent effects in conformational analysis
(Elsevier Science BvAmsterdamHolanda, 2002)
Conformational and stereoelectronic investigation in 1,2-difluoropropane: The gauche effect
(Elsevier Science BvAmsterdamHolanda, 2007)
Investigation of the stereoelectronic properties in 1,2-difluorocyclopropane and 1,2-difluorocyclohexane: Evaluation of the gauche effect
(Elsevier Science BvAmsterdamHolanda, 2007)
The electronic origin of unusually large (n)J(FN) coupling constants in some fluoroximes
(Wiley-blackwellHobokenEUA, 2013)
A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
(Elsevier Science, 2001-08-27)
Matrix representation has been developed for two successive rotations (α, β) in order to calculate easily the atomic coordinates (as well as non-bonded distances) from the initial molecular geometry and the dihedral angles ...
Unusual Through-Space, TS, Pathway for the Transmission of J(FHf) Coupling: 2-Fluorobenzaldehyde Study Case
(Amer Chemical SocWashingtonEUA, 2013)