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3 articles related to "Valence Bond"

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Articles

Original Research

Published on 16 Apr 2019

λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

in Theoretical and Computational Chemistry

Fuming Ying
Chen Zhou
Peikun Zheng
Jiamin Luan
Peifeng Su
Wei Wu

Frontiers in Chemistry

doi 10.3389/fchem.2019.00225

5,505 views
18 citations

Original Research

Accepted on 05 Jan 2026

Parametrizing reaction probabilities for proton transfers in protic ionic liquids

in Inorganic Chemistry

Márta Gődény
Christian Schröder

Frontiers in Chemistry

280 views

Original Research

Published on 10 Sep 2018

Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2

in Theoretical and Computational Chemistry

Lili Yang
Xin Chen
Zexing Qu
Jiali Gao

Frontiers in Chemistry

doi 10.3389/fchem.2018.00406

4,150 views
8 citations