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Journal of Computational Chemistry|March 12, 2014
A two-step reaction scheme leading to singlet carbene species that can be detected under matrix conditions for the reaction of Zr(3F) with either CH3F or CH3CNAna E Torres, Guadalupe Castro, Ricardo Pablo-Pedro, et al.Journal of Computational Chemistry|March 12, 2014
Investigation of the distinction between van der Waals interaction and chemical bonding based on the PAEM-MO diagramDong-Xia Zhao, Zhong-Zhi YangJournal of Computational Chemistry|March 11, 2014
Electronegativity estimator built on QTAIM-based domains of the bond electron densityDavid Ferro-Costas, Ignacio Pérez-Juste, Ricardo A MosqueraJournal of Computational Chemistry|February 14, 2014
Voronota: A fast and reliable tool for computing the vertices of the Voronoi diagram of atomic ballsKliment Olechnovič, Ceslovas VenclovasJournal of Computational Chemistry|March 28, 2008
Development of glycyl radical parameters for the OPLS-AA/L force fieldIstván Komáromi, Michael C Owen, Richard F Murphy, et al.Journal of Computational Chemistry|March 28, 2008
Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectraInés Corral, Leticia GonzálezJournal of Computational Chemistry|April 3, 2008
Ion flux through membrane channels--an enhanced algorithm for the Poisson-Nernst-Planck modelWitold Dyrka, Andy T Augousti, Malgorzata KotulskaJournal of Computational Chemistry|March 21, 2008
Combining a polarizable force-field and a coarse-grained polarizable solvent model: application to long dynamics simulations of bovine pancreatic trypsin inhibitorMichel Masella, Daniel Borgis, Philippe CuniasseJournal of Computational Chemistry|March 21, 2008
Energy minimizations with a combination of two knowledge-based potentials for protein foldingDavid de Sancho, Antonio ReyJournal of Computational Chemistry|March 21, 2008
Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constantsYing Zhang, Xin Xu, Yijing YanPageof 598