Exchange-correlation functionals from ab initio potentials [PDF]
, 2002 An accurate description of the exchange-correlation energy is central to density functional theory (DFT). In this thesis a series of exchange-correlation functionals are developed using new approaches based on exchange-correlation potentials and ...
Menconi, Giuseppina
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GRAPH2MAT: UNIVERSAL GRAPH TO MATRIX CONVERSION FOR ELECTRON DENSITY PREDICTION [PDF]
Electron density is a fundamental observable of an atomic system from which all ground state properties can be computed. As a prediction target for machine learning models, electron density is often represented on a dense real space grid, which is data ...
Alberto, Garcia +5 more
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The copper metalation of azomethine ylides (AYs) in [3 + 2] cycloaddition (32CA) reactions with electron-deficient ethylenes has been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G(d,p) level, in order to shed light on ...
María del Mar Ríos Gutiérrez +2 more
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High quality electron densities as a tool in Kohn-Sham theory [PDF]
, 2004 In this thesis high quality electron densities are used to provide insight into density functional theory (DFT) and to improve the quality of DFT calculations.
Allen, Mark J., Allen, Mark J
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Protein-ligand binding affinities from large-scale quantum mechanical simulations
, 2012 The accurate prediction of protein-drug binding affinities is a major aim of computational drug optimisation and development. A quantitative measure of binding affinity is provided by the free energy of binding, and such calculations typically require ...
Fox, Stephen J.
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Desenvolvimento de métodos para o estudo teórico da dinâmica de sistemas moleculares [PDF]
, 2015 Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2015.Três fenômenos dinâmicos em sistemas moleculares e condensados foram investigados por ...
Oliboni, Robson da Silva
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Calculation of crystal optical properties from molecular electron density
, 2013 We have recently developed a method to obtain distributed atomic polarizabilities adopting a partitioning of the molecular electron density (for example, the Quantum Theory of Atoms in Molecules, [1]), calculated with or without an applied electric field.
Krawczuk, Anna Malgorzata +2 more
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The role of the Cr(CO)3 coordination to the aromatic ring of naphtoquinone (NQ) in the polar Diels-Alder (P-DA) reactions with cyclic dienes, cyclopentadiene (Cp), cyclohexadiene (Ch), and 1-methoxy-cyclohexadiene (ChOMe), has been studied within ...
Aurell, María José +2 more
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Electrophilic allenes participate in polar Diels-Alder reactions: study of the reactivity and site-, regio- and stereoselectivity from a molecular electron density theory perspective. [PDF]
RSC AdvBigosińska A +3 more
europepmc +1 more source
A Molecular Electron Density Theory Study of the Domino [4+2]/[3+2] Cycloaddition Leading to a Tricyclic 1,2-Oxazine Nitrones. [PDF]
MoleculesKącka-Zych A, Domingo LR.
europepmc +1 more source