Collection
Special Issue: 12th Congress on Electronic Structure: Principles and Applications (ESPA-2022)
The conference covers methodological advances as well as applications in different topics, such as:
Molecular dynamics, Electronic structure methods for electron correlation, Multiscale modeling, Large-scale electronic structure models for materials, Chemical bonding topology, Non-covalent interactions, Optical and electrical properties, Atomic and molecular spectroscopy, Machine learning and data-driven approaches in chemical physics, Computational biophysics, Physical organic chemistry and catalysis
Editors
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Dr. Manuel F. Ruiz-López
Laboratoire de Physique et Chimie Théoriques (LPCT), University of Lorraine, France
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Prof. Ángeles Peña-Gallego
Departamento de Química Física Campus Universitario, Vigo, Spain
Articles (13 in this collection)
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Reactivity of alloxydim herbicide: force and reaction electronic flux profiles
Authors (first, second and last of 5)
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Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium
Authors
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Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of \(pK_a\)
Authors (first, second and last of 4)
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Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds
Authors (first, second and last of 4)
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A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields
Authors (first, second and last of 6)
