Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases

2016 ◽  
Vol 18 (27) ◽  
pp. 18365-18380 ◽  
Author(s):  
Lorenzo Tenti ◽  
Daniel Maynau ◽  
Celestino Angeli ◽  
Carmen J. Calzado
Keyword(s):  
Low Cost ◽  
Valence Bond ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Coupling Constant ◽  
Multicopper Oxidases ◽  
Valence Bond Theory ◽  
Bond Theory ◽  
Rational Evaluation ◽  
Magnetic Coupling Constant

A new perturbative + variational strategy: a low-cost, quantitative and rational evaluation of the magnetic coupling constant in complex systems.

scholarly journals The electronic structure of carbones revealed: insights from valence bond theory

2021 ◽  
Vol 23 (5) ◽  
pp. 3327-3334
Author(s):  
Remco W. A. Havenith ◽  
Ana V. Cunha ◽  
Johannes E. M. N. Klein ◽  
Francesca Perolari ◽  
Xintao Feng
Keyword(s):  
Electronic Structure ◽  
Valence Bond ◽  
Carbon Suboxide ◽  
Valence Bond Theory ◽  
Bond Theory

Valence bond theory reveals the nature of the OC–C bond in carbon suboxide and related allene compounds.

ChemInform Abstract: Study of the Electronic States of the Benzene Molecule Using Spin- Coupled Valence Bond Theory.

ChemInform ◽  
2010 ◽  
Vol 26 (7) ◽  
pp. no-no
Author(s):  
E. C. DA SILVA ◽  
J. GERRATT ◽  
D. L. COOPER ◽  
M. RAIMONDI
Keyword(s):  
Valence Bond ◽  
Electronic States ◽  
Benzene Molecule ◽  
Valence Bond Theory ◽  
Bond Theory

Study of the spectrum and decay of the doubly charged water ion using spin‐coupled valence bond theory

1987 ◽  
Vol 87 (3) ◽  
pp. 1666-1676 ◽  
Author(s):  
David L. Cooper ◽  
Joseph Gerratt ◽  
Mario Raimondi ◽  
Maurizio Sironi
Keyword(s):  
Valence Bond ◽  
Valence Bond Theory ◽  
Bond Theory ◽  
Doubly Charged ◽  
Charged Water
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