Showing results (4521-4530 of 5,978) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|July 28, 2011
Many-body exchange-repulsion in polarizable molecular mechanics. I. Orbital-based approximations and applications to hydrated metal cation complexesRobin Chaudret, Nohad Gresh, Olivier Parisel, et al.Journal of Computational Chemistry|July 28, 2011
Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)Narayan Ganesan, Brad A Bauer, Timothy R Lucas, et al.Journal of Computational Chemistry|July 28, 2011
Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedureAlexander Baldes, Wim Klopper, Ján Simunek, et al.Journal of Computational Chemistry|July 28, 2011
Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformersMilind M Deshmukh, Libero J Bartolotti, Shridhar R GadreJournal of Computational Chemistry|July 28, 2011
Theoretical study on the molecular structures of X-, α-, and β-types of lithium phthalocyanine dimerMichinori Sumimoto, Yukio Kawashima, Daisuke Yokogawa, et al.Journal of Computational Chemistry|February 21, 2012
Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbonsMilan Randić, Damir Vukičević, Alexandru T Balaban, et al.Journal of Computational Chemistry|February 21, 2012
A theoretical investigation of the interaction between substituted carbonyl derivatives and water: open or cyclic complexes?Asit K Chandra, Thérèse Zeegers-HuyskensJournal of Computational Chemistry|February 3, 2012
Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-formJiande Gu, Jing Wang, Yaoming Xie, et al.Journal of Computational Chemistry|April 13, 2012
The role of macrocyclic ligands in the peroxo/superoxo nature of Ni-O2 biomimetic complexesJhon Zapata-Rivera, Rosa Caballol, Carmen J CalzadoJournal of Computational Chemistry|April 11, 2012
Design of donors with broad absorption regions and suitable frontier molecular orbitals to match typical acceptors via substitution on oligo(thienylenevinylene) toward solar cellsShanshan Tang, Jingping ZhangPageof 598