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Journal of Computational Chemistry|July 28, 2012
Natural Bond Critical Point analysis: quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bondingFrank WeinholdJournal of Computational Chemistry|September 28, 2012
Relations frequency hypermatrices in mutual, conditional and joint entropy-based information indicesStephen J Barigye, Yovani Marrero-Ponce, Yoan Martínez-López, et al.Journal of Computational Chemistry|September 28, 2012
Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuationJosep M Porta, Léonard JailletJournal of Computational Chemistry|February 3, 2015
van der Waals interactions are critical in Car-Parrinello molecular dynamics simulations of porphyrin-fullerene dyadsTopi Karilainen, Oana Cramariuc, Mikael Kuisma, et al.Journal of Computational Chemistry|July 4, 2014
Improving the calculation of magnetic coupling constants in MRPT methodsMariano Spivak, Celestino Angeli, Carmen J Calzado, et al.Journal of Computational Chemistry|August 7, 2012
C library for topological study of the electronic charge densityDavid Vega, Yosslen Aray, Jesús RodríguezJournal of Computational Chemistry|August 21, 2012
Static hyperpolarizability of the van der Waals complex CH(4)-N(2)Yulia N Kalugina, Mikhail A Buldakov, Victor N CherepanovJournal of Computational Chemistry|March 26, 2010
Structural fluctuation and concerted motions in F(1)-ATPase: A molecular dynamics studyYuko Ito, Mitsunori IkeguchiJournal of Computational Chemistry|March 26, 2010
A computational study on the capability of borane-cyclic boryl anion adducts to act as hydrogen atom donorsChin-Hung Lai, Pi-Tai ChouJournal of Computational Chemistry|March 26, 2010
Investigation of binding features: effects on the interaction between CYP2A6 and inhibitorsChunzhi Ai, Yan Li, Yonghua Wang, et al.Pageof 593