Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes.
about
Transport phenomena in nanoporous materials.Metal-organic and covalent organic frameworks as single-site catalysts.Uncertainty quantification for quantum chemical models of complex reaction networks.QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2⇌ CH + H on Ni(111) as a case study.
P2860
Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes.
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
Quantum Chemical Free Energies ...... l Frequencies in Normal Modes.
@en
type
label
Quantum Chemical Free Energies ...... l Frequencies in Normal Modes.
@en
prefLabel
Quantum Chemical Free Energies ...... l Frequencies in Normal Modes.
@en
P356
P1476
Quantum Chemical Free Energies ...... l Frequencies in Normal Modes.
@en
P2093
GiovanniMaria Piccini
P304
P356
10.1021/CT4005504
P577
2013-10-18T00:00:00Z