Molecular interactions in electron-groups embedding generalized valence bond picture
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2378-x
Abstract: Theoretical description of molecular interactions remains a challenge for computational chemistry. In particular, systems dominated by static correlation, in which bonds are stretched or twisted, are often beyond capabilities of methods based on a single-electron… read more here.
Keywords: multireference; molecular interactions; chemistry; valence bond ... See more keywords
Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations
Sign Up to like & getrecommendations! Published in 2018 at "SoftwareX"
DOI: 10.1016/j.softx.2017.12.001
Abstract: Q Version 6, a comprehensive toolkit for empirical valence bond and related free energy calculations. read more here.
Keywords: related free; empirical valence; bond related; comprehensive toolkit ... See more keywords
New Methodology to Produce Sets of Valence Bond Structures with Enhanced Chemical Insights.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01000
Abstract: The valence bond (VB) theory uses localized orbitals, and its wave function is composed of a linear combination of various VB structures which are based on sets of spin functions. The VB structures are not… read more here.
Keywords: rumer sets; rumer rules; methodology; valence bond ... See more keywords
Emergence of superconductivity in doped multiorbital Hubbard chains
Sign Up to like & getrecommendations! Published in 2020 at "npj Quantum Materials"
DOI: 10.1038/s41535-020-0228-2
Abstract: We introduce a variational state for one-dimensional two-orbital Hubbard models that intuitively explains the recent computational discovery of pairing in these systems when hole doped. Our ansatz is an optimized linear superposition of Affleck–Kennedy–Lieb–Tasaki valence-bond… read more here.
Keywords: state; valence bond; superconductivity doped; hubbard ... See more keywords
Tunable deconfined quantum criticality and interplay of different valence-bond solid phases
Sign Up to like & getrecommendations! Published in 2020 at "Chinese Physics B"
DOI: 10.1088/1674-1056/ab889b
Abstract: We use quantum Monte Carlo simulations to study a quantum $S=1/2$ spin model with competing multi-spin interactions. We find a quantum phase transition between a columnar valence-bond solid (cVBS) and a Neel antiferromagnet (AFM), as… read more here.
Keywords: deconfined quantum; bond solid; valence bond; transition ... See more keywords
Resonating Valence Bond States in an Electron-Phonon System.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review letters"
DOI: 10.1103/physrevlett.130.186404
Abstract: We study a simple electron-phonon model on square and triangular versions of the Lieb lattice using an asymptotically exact strong coupling analysis. At zero temperature and electron density n=1 (one electron per unit cell), for… read more here.
Keywords: valence bond; electron phonon; phonon; phase ... See more keywords
Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms21176151
Abstract: Monoamine oxidases (MAOs) catalyze the degradation of a very broad range of biogenic and dietary amines including many neurotransmitters in the brain, whose imbalance is extensively linked with the biochemical pathology of various neurological disorders,… read more here.
Keywords: empirical valence; limiting step; rasagiline selegiline; inhibition ... See more keywords
A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26030521
Abstract: A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron interactions into the wave function term and density… read more here.
Keywords: bond; density functional; valence bond; dfvb ... See more keywords
Valence Bond Theory—Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26061624
Abstract: 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. The presence of two seemingly different descriptions of molecules by… read more here.
Keywords: bond theory; theory; valence bond; molecular orbital ... See more keywords