Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
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Metal Ion Modeling Using Classical MechanicsPerspective: Quantum mechanical methods in biochemistry and biophysics.Melting the ice one layer at a time.Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization.Does water belong to the homologous series of hydroxyl compounds H(CH2)nOH?How Water's Properties Are Encoded in Its Molecular Structure and Energies.The i-TTM model for ab initio-based ion-water interaction potentials. II. Alkali metal ion-water potential energy functions.Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations.Automated placement of interfaces in conformational kinetics calculations using machine learning.Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces.Extensive H-atom abstraction from benzoate by OH-radicals at the air-water interface.Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function.Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data.Towards a dissociative SPC-like water model - probing the impact of intramolecular Coulombic contributions.Building better water models using the shape of the charge distribution of a water molecule.Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs.Theoretical investigation of the solid-liquid phase transition in protonated water clusters.On the time required to freeze water.The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature.Mass density fluctuations in quantum and classical descriptions of liquid water.Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential and Its Application to Clusters up to (CO2 )13.Computational Study of the Interactions between Benzene and Crystalline Ice Ih : Ground and Excited States.Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory.Origin of cooperativity in hydrogen bonding.Chloride Ion Transport by the E. coli CLC Cl-/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study.Molecular polarizability anisotropy of liquid water revealed by terahertz-induced transient orientation.Correlation effects and many-body interactions in water clusters.Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
P2860
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P2860
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
2016年论文
@zh
2016年论文
@zh-cn
name
Modeling Molecular Interaction ...... dy Potential Energy Functions.
@en
type
label
Modeling Molecular Interaction ...... dy Potential Energy Functions.
@en
prefLabel
Modeling Molecular Interaction ...... dy Potential Energy Functions.
@en
P2093
P2860
P50
P1433
P1476
Modeling Molecular Interaction ...... ody Potential Energy Functions
@en
P2093
Albert P Bartók
Francesco Paesani
Gábor Csányi
Hedieh Torabifard
Kjartan Thor Wikfeldt
Valeria Molinero
P2860
P304
P356
10.1021/ACS.CHEMREV.5B00644
P577
2016-05-17T00:00:00Z