New Horizons in Computational Chemistry Software
portes grátis
New Horizons in Computational Chemistry Software
Choi, Cheol H.; Olivucci, Massimo; Filatov, Michael
Springer International Publishing AG
06/2023
316
Mole
Inglês
9783031076602
15 a 20 dias
Descrição não disponível.
Technological advances in remote collaborations.- MLatom 2: An Integrative Platform for Atomistic Machine Learning.- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space.- NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes.- Evolution of the Automatic Rhodopsin Modeling (ARM) protocol.- Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package.- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking.- Ensemble Density Functional Theory of Neutral and Charged Excitations.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Computational Chemistry;Electronic Structure Methods;Non-Adiabatic Molecular Dynamics;Machine Learning;Modular Software;Computational Software;Data Visualization;Statistical and Monte Carlo methods
Technological advances in remote collaborations.- MLatom 2: An Integrative Platform for Atomistic Machine Learning.- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space.- NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes.- Evolution of the Automatic Rhodopsin Modeling (ARM) protocol.- Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package.- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking.- Ensemble Density Functional Theory of Neutral and Charged Excitations.
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
