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Proceedings of the National Academy of Sciences of the United States of America|July 22, 2009
Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chlorideJonathan D Raff, Bosiljka Njegic, Wayne L Chang, et al.The Journal of Chemical Physics|March 16, 2021
Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithmPeng Xu, Tosaporn Sattasathuchana, Emilie Guidez, et al.The Journal of Physical Chemistry. B|December 17, 2015
Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation MethodsAna P de Lima Batista, Federico Zahariev, Igor I Slowing, et al.Inorganic Chemistry|August 10, 2011
On the formation of "hypercoordinated" uranyl complexesGeorge Schoendorff, Wibe A de Jong, Michael J Van Stipdonk, et al.Physical Chemistry Chemical Physics : PCCP|September 29, 2005
Time-resolved gas-phase kinetic and quantum chemical studies of the reaction of silylene with oxygenRosa Becerra, Sarah-Jane Bowes, J Steven Ogden, et al.The Journal of Physical Chemistry. A|October 13, 2009
Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistryYifat Miller, Jennie L Thomas, Daniel D Kemp, et al.Inorganic Chemistry|November 14, 2012
Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexesDaniel Rios, George Schoendorff, Michael J Van Stipdonk, et al.Journal of the American Chemical Society|January 20, 2005
Where does the planar-to-nonplanar turnover occur in small gold clusters?Ryan M Olson, Sergey Varganov, Mark S Gordon, et al.Journal of Chemical Theory and Computation|April 9, 2025
Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima AlgorithmMegan Schlinsog, Tosaporn Sattasathuchana, Peng Xu, et al.Journal of Chemical Theory and Computation|February 26, 2016
Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital MethodSpencer R Pruitt, Hiroya Nakata, Takeshi Nagata, et al.Pageof 25