Real-world predictions from ab initio molecular dynamics simulations.

Real-world predictions from ab initio molecular dynamics simulations.

Item
http://www.wikidata.org/entity/Q33993088
Computationally Efficient Multiconfigurational Reactive Molecular Dynamics.Multiscale reactive molecular dynamicsAqueous solutions: state of the art in ab initio molecular dynamics.Ionic Liquids in Lithium-Ion Batteries.Significant cation effects in carbon dioxide-ionic liquid systems.Towards first principles calculation of electron impact mass spectra of molecules.Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces.Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.First principles molecular dynamics without self-consistent field optimization.Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.Clinical efficacy of implementing Bio Immune(G)ene MEDicine in the treatment of chronic asthma with the objective of reducing or removing effectively corticosteroid therapy: A novel approach and promising results.Modeling environment effects on spectroscopies through QM/classical modelsElectrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transferLiquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensiveab initioMolecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part
P2860

Real-world predictions from ab initio molecular dynamics simulations.

Item
http://www.wikidata.org/entity/Q33993088
description
2012 nî lūn-bûn
@nan
2012 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Real-world predictions from ab initio molecular dynamics simulations.
@ast
Real-world predictions from ab initio molecular dynamics simulations.
@en
type
label
Real-world predictions from ab initio molecular dynamics simulations.
@ast
Real-world predictions from ab initio molecular dynamics simulations.
@en
prefLabel
Real-world predictions from ab initio molecular dynamics simulations.
@ast
Real-world predictions from ab initio molecular dynamics simulations.
@en
P1433
P1476
P2093
P2888
P304
P31
P356
P478
P50
P577
P5875
P698
P356
P1433
P1476
Real-world predictions from ab initio molecular dynamics simulations.
@en
P2093
P2888
P304
P31
P356
P478
P50
P577
P5875
P698