Results 31 to 40 of about 239,615 (282)
Domain Wall Dynamics of Phase Interfaces [PDF]
, 2002 The statics and dynamics of a surface separating two phases of a relativistic quantum field theory at or near the critical temperature typically make use of a free energy as a functional of an order parameter.
A.L. Goodman +16 more
core +3 more sources
Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
Molecules, 2020 A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine ...
Norma Flores-Holguín +2 more
doaj +1 more source
Multi-Configuration Calculation of Ionization Potential Depression
Plasma, 2022 The modelling of ionization potential depression in warm and hot dense plasmas constitutes a real theoretical challenge due to ionic coupling and electron degeneracy effects.
Jean-Christophe Pain
doaj +1 more source
A DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ions [PDF]
, 2011 The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrophilicity.
Andres, Juan, Castillo, Raquel
core +1 more source
Relations among several nuclear and electronic density functional reactivity indexes [PDF]
, 2003 A set of connections among several nuclear and electronic indexes of reactivity in the framework of the conceptual Density Functional Theory by using an expansion ofthe energy functional in terms of the total number of electrons and the normal ...
Duran i Portas, Miquel +4 more
core +1 more source
A bird's-eye view of density-functional theory [PDF]
, 2006 This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian Physical Society.
Capelle, Klaus
core +4 more sources
Heliyon, 2022 The present work addresses the underlying nature of weak noncovalent interactions (NCIs) in the self-assembled dimers of two square planar palladium(II) and platinum(II) complexes trans-[Pd(Hida)2] (1) and trans-[Pt(Hida)2] (2) (Hida = monoprotonated ...
Jishnunil Chakraborty
doaj +1 more source
Crystals, 2023 In the present study, the predication of the binding affinity (log RBA) of estrogen receptor alpha with three categories of environmental endocrine disrupting chemicals (EDCs), namely, PCB, phenol, and DDT, is performed by the quantum chemical genetic ...
Shu-Chun Chi +2 more
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Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges
The Journal of Chemical Physics, 2022 The charge stabilization method has often been used before for obtaining energies of temporary anions. Herein, we combine this method for the first time with conceptual density functional theory (DFT) and quantum theory of atoms in molecules by extending it to the study of nuclear Fukui functions, atom-condensed electronic Fukui functions, and bond ...
Charlotte Titeca +2 more
openaire +3 more sources
Journal of Chemistry, 2018 This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity
Juan Frau, Daniel Glossman-Mitnik
doaj +1 more source