Results 1 to 10 of about 24,825 (203)

Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding. [PDF]

J Am Chem Soc, 2023
This paper describes the nature of the hydrogen bond (HB), B:---H-A, using valence bond theory (VBT). Our analysis shows that the most important HB interactions are polarization and charge transfer, and their corresponding sum displays a pattern that is identical for a variety of energy decomposition analysis (EDA) methods.
Shaik S, Danovich D, Zare RN.
europepmc   +4 more sources

Valence Bond Theory—Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects [PDF]

Molecules, 2021
This essay describes the successive births of valence bond (VB) theory during 1916–1931. The alternative molecular orbital (MO) theory was born in the late 1920s.
Sason Shaik, David Danovich, Philippe C. Hiberty   +2 more
doaj   +2 more sources

Quantum valence bond ice theory for proton-driven quantum spin-dipole liquids [PDF]

Physical Review Research, 2020
We present a theory of a hybrid quantum liquid state, the quantum spin-dipole liquid (QSDL), in a hydrogen-bonded electron system, by combining a quantum proton ice and Anderson's resonating valence bond spin liquid theory, motivated by the recent ...
Masahiko G. Yamada, Yasuhiro Tada
doaj   +2 more sources

Athlete Social Support Network Modeling Based on Modern Valence Bond Theory [PDF]

Complexity, 2020
Based on the Valence Bond theory, an attempt is proposed to the complex network. The principle of chemical bonding of the basic particles that make up the substance creates a metaphor between the formation of social networks. By analyzing the integration
Ningshe Zhao
doaj   +2 more sources

Unveiling the bonding in HNBeCO: A valence bond theory approach [PDF]

Kragujevac Journal of Science
In this study, the bonding and electronic structure of the HNBeCO molecule were investigated using high level classical Valence Bond (VB) theory. Starting from a full-structure calculation involving 175 VB structures, we identified and selected only ...
Đorđević Slađana, Radenković Slavko
doaj   +2 more sources

Scrutinizing formally Ni^IV centers through the lenses of core spectroscopy, molecular orbital theory, and valence bond theory. [PDF]

Chem Sci, 2023
DiMucci IM, Titus CJ, Nordlund D, Bour JR, Chong E, Grigas DP, Hu CH, Kosobokov MD, Martin CD, Mirica LM, Nebra N, Vicic DA, Yorks LL, Yruegas S, MacMillan SN, Shearer J, Lancaster KM.   +16 more
europepmc   +3 more sources

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

Frontiers in Chemistry, 2019
A new valence bond (VB)-based multireference density functional theory (MRDFT) method, named λ-DFVB, is presented in this paper. The method follows the idea of the hybrid multireference density functional method theory proposed by Sharkas et al.
Fuming Ying, Fuming Ying, Fuming Ying, Chen Zhou, Chen Zhou, Chen Zhou, Peikun Zheng, Peikun Zheng, Peikun Zheng, Jiamin Luan, Jiamin Luan, Jiamin Luan, Peifeng Su, Peifeng Su, Peifeng Su, Wei Wu, Wei Wu, Wei Wu   +17 more
doaj   +2 more sources

Communication-theory perspective on valence-bond theory

Journal of Mathematical Chemistry, 2008
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Roman F. Nalewajski
openaire   +4 more sources

Bond Orbitals from Chemical Valence Theory

The Journal of Physical Chemistry A, 2008
Two sets of orbitals are derived, directly connected to the Nalewajski-Mrozek valence and bond-multiplicity indices: Localized Orbitals from the Bond-Multiplicity Operator (LOBO) and the Natural Orbitals for Chemical Valence (NOCV). LOBO are defined as the eigenvectors of the bond-multiplicity operator.
Michalak, Artur, Mitoraj, Mariusz, Ziegler, Tom   +2 more
openaire   +4 more sources

Valence bond theory for conjugated hydrocarbons [PDF]

Pure and Applied Chemistry, 1983
Abstract
Daniel Klein
openaire   +2 more sources