Multiscale Dynamics Simulations (eBook)

Nano and Nano-bio Systems in Complex Environments

Dennis R. Salahub, Dongqing Wei (Herausgeber)

eBook Download: EPUB

2021
388 Seiten
Royal Society of Chemistry (Verlag)
978-1-83916-467-5 (ISBN)

Infos

Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.

Inhalt

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

Produkt-Details

• Erscheint lt. Verlag: 1.10.2021
• Reihe/Serie: ISSN
• Reihe/Serie: ISSN
• Sprache: englisch
• Themenwelt: Mathematik / Informatik ► Informatik ► Theorie / Studium
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
• Schlagworte: Modeling • Modelling • nano-bio • Simulation
• ISBN-10: 1-83916-467-0 / 1839164670
• ISBN-13: 978-1-83916-467-5 / 9781839164675