Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach.
about
Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsSimulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities.Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces.Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals.Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential.Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates.Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics.Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications
P2860
Q34243164-A953E0F2-18D2-4460-BF19-F83FF39E45B8Q38691919-7DC67E49-C990-4D97-B938-A20A55F0FEBBQ39306740-7A90CCDA-87F7-4E8C-B607-5AEC3E7F18A1Q48003654-DB00A357-90F4-4EFF-9E09-566A87A89417Q48045118-68FBA091-A1AF-436B-8C50-D758680D0448Q49831115-86AFC419-6828-428C-B5E7-EDD1DFDB8759Q51006995-2017FACD-ECC7-43F8-B614-B35ACEC66E2CQ54249395-107C5F7E-7B72-46B0-9FCD-4B5776EAF77AQ57075119-DAAF6813-A17B-4B3C-A52D-3DF4F0E283F3
P2860
Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
Simulation of Adsorption Proce ...... arge Augmented QM/MM Approach.
@en
type
label
Simulation of Adsorption Proce ...... arge Augmented QM/MM Approach.
@en
prefLabel
Simulation of Adsorption Proce ...... arge Augmented QM/MM Approach.
@en
P50
P356
P1476
Simulation of Adsorption Proce ...... harge Augmented QM/MM Approach
@en
P2093
Daniele Passerone
Marcella Iannuzzi
P304
P356
10.1021/CT400698Y
P577
2013-10-11T00:00:00Z