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Journal of Computational Chemistry|March 5, 2014
How much tetraradical character is present in the Si₆Ge₉ cluster?David CasanovaJournal of Computational Chemistry|March 7, 2014
QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINSPaola Gramatica, Stefano Cassani, Nicola ChiricoJournal of Computational Chemistry|March 12, 2014
Design of a reaction field using a linear-combination-based isotropic periodic sum methodKazuaki Z TakahashiJournal 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 KotulskaPageof 595