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Journal of Computational Chemistry|August 27, 2010
A density-functional study of the phase diagram of cementite-type (Fe,Mn)3C at absolute zero temperatureJörg Von Appen, Bernhard Eck, Richard DronskowskiJournal of Computational Chemistry|August 27, 2010
The role of water in the proton transfer reaction mechanism in tryptophanEsteban Vöhringer-Martinez, Alejandro Toro-LabbéJournal of Computational Chemistry|August 27, 2010
Simulaid: a simulation facilitator and analysis programMihaly MezeiJournal of Computational Chemistry|August 27, 2010
Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL systemOscar Bertran, S B Trickey, Juan TorrasJournal of Computational Chemistry|August 31, 2010
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indicesWouter Heyndrickx, Pedro Salvador, Patrick Bultinck, et al.Journal of Computational Chemistry|October 8, 2010
Coriolis coupling and nonadiabaticity in chemical reaction dynamicsEmilia L WuJournal of Computational Chemistry|October 8, 2010
Structural, electronic, bonding, magnetic, and optical properties of bimetallic [Ru(n)Au(m)](0/+) (n + m ≤ 3) clustersDimitrios N Garbounis, Athanassios C Tsipis, Constantinos A TsipisJournal of Computational Chemistry|October 8, 2010
Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methodsNeetha Mohan, Kunduchi P Vijayalakshmi, Nobuaki Koga, et al.Journal of Computational Chemistry|October 8, 2010
Structural stability and phase transition in OsC and RuCErjun Zhao, Jinping Wang, Zhijian WuJournal of Computational Chemistry|September 15, 2010
Closed loop folding units from structural alignments: experimental foldons revisitedSree V Chintapalli, Boon K Yew, Christopher J R Illingworth, et al.Pageof 593