adf:nocv_adf

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ETS-NOCV功能案例：开壳层、闭壳层、环状结构

使用该功能发表的代表性工作：

使用ETS－NOCV研究MAO表面活化、成键相互作用
ETS-NOCV description of σ-hole bonding
Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method
Metal-interacted histidine dimer: an ETS-NOCV and XANES study
Spin-resolved NOCV analysis of the zeolite framework influence on the interaction of NO with Cu(I/II) sites in zeolites|Spin-resolved NOCV analysis of the zeolite framework influence on the interaction of NO with Cu(I/II) sites in zeolites
QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes
Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)
Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies
Bond-strengthening π backdonation in a transition-metal π-diborene complex, (NATURE CHEMISTRY)
Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV

中文教程如下：

adf/nocv_adf.1476263260.txt.gz · 最后更改: 2016/10/12 17:07 由 liu.jun

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