Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction.

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction.

Item
http://www.wikidata.org/entity/Q36099614
Halides with Fifteen Aliphatic C-H···Anion Interaction Sites.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Towards J/mol Accuracy for the Cohesive Energy of Solid Argon.Communication: Librational dynamics in water, sI and sII clathrate hydrates, and ice Ih: Molecular-dynamics insights.Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data.Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.Intramolecular hydrogen bonding in malonaldehyde and its radical analogues.Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.Structure of liquid water - a dynamical mixture of tetrahedral and 'ring-and-chain' like structures.Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations.Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models.Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory.Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations.Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization.
P2860

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction.

Item
http://www.wikidata.org/entity/Q36099614
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Ab initio molecular dynamics o ...... accurate property prediction.
@ast
Ab initio molecular dynamics o ...... accurate property prediction.
@en
type
label
Ab initio molecular dynamics o ...... accurate property prediction.
@ast
Ab initio molecular dynamics o ...... accurate property prediction.
@en
prefLabel
Ab initio molecular dynamics o ...... accurate property prediction.
@ast
Ab initio molecular dynamics o ...... accurate property prediction.
@en
P1433
P1476
P2093
P2860
P2888
P304
P31
P356
P407
P478
P50
P577
P5875
P698
P932
P356
P1433
P1476
Ab initio molecular dynamics o ...... s accurate property prediction
@en
P2093
P2860
P2888
P304
P31
P356
P407
P478
P50
P577
P5875
P698
P932