Transient Changes in Molecular Geometries and How to Model Them
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Transient Changes in Molecular Geometries and How to Model Them
Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment
Dohn, Asmus Ougaard
Springer International Publishing AG
06/2015
146
Dura
Inglês
9783319187464
15 a 20 dias
4026
Descrição não disponível.
Introduction and Background.- Treating Relativistic Effects in Transition Metal Complexes.- X-Ray Scattering from Purely Classical MD.- Direct Dynamic Simulations of Ir2(Dimen)4(2+).-Directs Dynamics Simulations of the Ru=Co Complex.- Summary.- Appendix.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Born-Oppenheimer Dynamics;Direct Dynamics Simulation;Hybrid Quantum/Classical Simulations;Ir2(Dimen)4(2+);Multiscale Molecular Dynamics;Projector Augmented Wave Methods;Ru=Co Complex;Solvent Interactions;Tranistion Metal Complexes;X-Ray Solution Scattering
Introduction and Background.- Treating Relativistic Effects in Transition Metal Complexes.- X-Ray Scattering from Purely Classical MD.- Direct Dynamic Simulations of Ir2(Dimen)4(2+).-Directs Dynamics Simulations of the Ru=Co Complex.- Summary.- Appendix.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
