The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set.
about
A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems.Photocurrent in Multilayered Assemblies of Porphyrin-Fullerene Covalent Dyads: Evidence for Channels for Charge Transport.Metal ion influences distortion of the ligand in the structure of [M{2-MeO(O)CC6H4NHC(S)NP(S)(OiPr)2}2] (M = Zn(II), Cd(II)) complexes: a driving force for intermolecular aggregation.Forced bonding and QTAIM deficiencies: a case study of the nature of interactions in He@adamantane and the origin of the high metastability.Weakly bound PTCDI and PTCDA dimers studied by using MP2 and DFT methods with dispersion correction.Influence of the Homopolar Dihydrogen Bonding C-H⋅⋅⋅H-C on Coordination Geometry: Experimental and Theoretical Studies.DFT study of CO2 and H2O co-adsorption on carbon models of coal surface.DFT study of water adsorption on lignite molecule surface.
P2860
Q39003582-7647974F-B17D-4A91-A510-A0280E3B0300Q39985336-BADB6F18-6CC0-45D7-89C5-7990E64A9843Q46701086-14CF8C07-1529-417D-A39C-92B3A90CAA3FQ46926501-AFB5D4DB-9628-42D8-91C0-6687E5979300Q48943610-C5228C19-CDCD-4AF4-AEB6-3051F8BE9F80Q50243558-215D6B11-3DE5-4F6D-8FD9-F8407FA6718AQ50877119-8D369E60-96E9-4A9D-875D-C33EA2CFD453Q51055878-11914DF3-4196-44ED-843D-523EA97E89C8
P2860
The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
The assessment and application ...... -type orbital (STO) basis set.
@en
The assessment and application ...... energy decomposition analysis
@nl
type
label
The assessment and application ...... -type orbital (STO) basis set.
@en
The assessment and application ...... energy decomposition analysis
@nl
prefLabel
The assessment and application ...... -type orbital (STO) basis set.
@en
The assessment and application ...... energy decomposition analysis
@nl
P2093
P2860
P1476
The assessment and application ...... -type orbital (STO) basis set.
@en
P2093
Huajie Feng
Liuping Chen
Xiaopeng Xuan
P2860
P2888
P304
P356
10.1007/S00894-012-1425-0
P577
2012-05-29T00:00:00Z