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Journal of Computational Chemistry|September 14, 2004
Ab initio and DFT studies on hydrolyses of phosphorus halidesOh-Seuk Lee, Kiyull Yang, Keum Duck Kang, et al.Journal of Computational Chemistry|November 29, 2005
Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M(p+) = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)Christophe Gourlaouen, Jean-Philip Piquemal, Trond Saue, et al.Journal of Computational Chemistry|November 22, 2017
On the isotropy of induced multipole moments in heavy ion complexesMichael TrummJournal of Computational Chemistry|July 4, 2023
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methodsHagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, et al.Journal of Computational Chemistry|December 14, 2011
Evaluation of protein-ligand binding free energy focused on its entropic componentsShuntaro Chiba, Yuichi Harano, Yuich Harano, et al.Journal of Computational Chemistry|November 1, 2018
Performance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolitesNaveen K Dandu, Olajumoke Adeyiga, Dipak Panthi, et al.Journal of Computational Chemistry|July 9, 2026
Lithium Surface Restructuring and Dendrite-Like Protrusion Formation in Li-S Electrolytes From Reactive Molecular Simulations With Machine-Learned PotentialsMirella Fonda Maahury, Sabrina Chin-Yun Shen, Kayvon Tabrizi, et al.Journal of Computational Chemistry|June 23, 2026
A Molecular "Thermometer" for Measuring Effective Non-Local ExchangeStefan Grimme, Marcel Müller, Thomas Froitzheim, et al.Journal of Computational Chemistry|June 25, 2026
The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster TheoryMauro Gascón, Robin E Moorby, Thomas-C JagauJournal of Computational Chemistry|June 24, 2026
Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0Ayush Shivhare, Mini Bharati Ahirwar, Subodh S Khire, et al.Pageof 593