Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.
about
Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Efficient treatment of induced dipoles.LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.
P2860
Q35906422-F476B892-3031-407C-AAEB-5FB10FF2A4ACQ35983024-23780883-A936-43D5-8557-6B272E25E594Q36730729-31C273F6-DF83-43E2-AEED-C4DDEEFA1114Q37607031-F83FDEB9-3034-4206-A7D8-4F31990314C6Q37650589-933F881E-2186-4378-8B62-0D4BA0FA4A93Q46590759-C3399FA4-9AF0-43D1-B875-1AE259E800A4Q47939336-F391FC4F-4B81-4503-B357-974471FC6BFA
P2860
Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.
description
2014 nî lūn-bûn
@nan
2014 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Multiple environment single sy ...... tion of polarization energies.
@ast
Multiple environment single sy ...... tion of polarization energies.
@en
type
label
Multiple environment single sy ...... tion of polarization energies.
@ast
Multiple environment single sy ...... tion of polarization energies.
@en
prefLabel
Multiple environment single sy ...... tion of polarization energies.
@ast
Multiple environment single sy ...... tion of polarization energies.
@en
P2860
P50
P356
P1476
Multiple environment single sy ...... tion of polarization energies.
@en
P2093
Bernard R Brooks
Ryan P Steele
P2860
P304
P356
10.1021/JP5072296
P407
P577
2014-10-30T00:00:00Z