Multiscale Dynamics Simulations
portes grátis
Multiscale Dynamics Simulations
Nano and Nano-bio Systems in Complex Environments
Wei, Dongqing; Salahub, Dennis R.
Royal Society of Chemistry
10/2021
410
Dura
Inglês
9781839161780
15 a 20 dias
773
Descrição não disponível.
QM/MM with Auxiliary DFT in deMon2k;
Computational Enzymology: A Challenge for Multiscale Approaches;
QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?;
Electron and Molecular Dynamics Simulations with Polarizable Embedding;
DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments;
From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application;
Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB/NMD;
Hohenberg-Kohn Theorems as a Basis for Multi-scale Simulations: Frozen-density Embedding Theory;
3D-RISM-KH Molecular Solvation Theory;
Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation;
Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals;
Machine Learning Algorithms for the Analysis of Molecular Dynamics Trajectories
Computational Enzymology: A Challenge for Multiscale Approaches;
QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?;
Electron and Molecular Dynamics Simulations with Polarizable Embedding;
DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments;
From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application;
Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB/NMD;
Hohenberg-Kohn Theorems as a Basis for Multi-scale Simulations: Frozen-density Embedding Theory;
3D-RISM-KH Molecular Solvation Theory;
Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation;
Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals;
Machine Learning Algorithms for the Analysis of Molecular Dynamics Trajectories
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
modeling; modelling; simulation; nano-bio
QM/MM with Auxiliary DFT in deMon2k;
Computational Enzymology: A Challenge for Multiscale Approaches;
QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?;
Electron and Molecular Dynamics Simulations with Polarizable Embedding;
DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments;
From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application;
Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB/NMD;
Hohenberg-Kohn Theorems as a Basis for Multi-scale Simulations: Frozen-density Embedding Theory;
3D-RISM-KH Molecular Solvation Theory;
Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation;
Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals;
Machine Learning Algorithms for the Analysis of Molecular Dynamics Trajectories
Computational Enzymology: A Challenge for Multiscale Approaches;
QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?;
Electron and Molecular Dynamics Simulations with Polarizable Embedding;
DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments;
From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application;
Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB/NMD;
Hohenberg-Kohn Theorems as a Basis for Multi-scale Simulations: Frozen-density Embedding Theory;
3D-RISM-KH Molecular Solvation Theory;
Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation;
Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals;
Machine Learning Algorithms for the Analysis of Molecular Dynamics Trajectories
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
