Transcription of ground-state density-functional theory into a local thermodynamics.
about
Isolation and characterization of new secondary metabolites from Asphodelus microcarpus.On the electrophilic character of molecules through its relation with electronegativity and chemical hardness.The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials.Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case.Electronic stress tensor description of chemical bonds using nonclassical bond order concept.Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory.Comment on "Scaling properties of information-theoretic quantities in density functional reactivity theory" by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977-4988.Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory.Thermodynamic responses of electronic systems.A new approach to local hardness.Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.Dissecting molecular descriptors into atomic contributions in density functional reactivity theory.Understanding conductivity in molecular switches: a real space approach in octaphyrins.Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective.Universal mathematical identities in density functional theory: results from three different spin-resolved representations.Density-functional and hydrodynamical approach to ion-atom collisions through a new generalized nonlinear Schrödinger equation.Local virial theorem in density-functional theory.Scaling properties of information-theoretic quantities in density functional reactivity theory.Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systemsImproving approximate determination of the noninteracting electronic kinetic energy density from electron densityConcurrent Phenomena at the Reaction Path of the SN2 Reaction CH3Cl + F−. Information Planes and Statistical Complexity AnalysisInformation-theoretical analysis for the SN2 exchange reaction CH3Cl + F−Concurrent phenomena at the transition region of selected elementary chemical reactions: An information-theoretical complexity analysisInformation-theoretical complexity for the hydrogenic identity S N 2 exchange reactionPosition and momentum information entropies of theD-dimensional harmonic oscillator and hydrogen atomTight rigorous bounds to atomic information entropies
P2860
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P2860
Transcription of ground-state density-functional theory into a local thermodynamics.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on December 1984
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Transcription of ground-state density-functional theory into a local thermodynamics.
@en
Transcription of ground-state density-functional theory into a local thermodynamics.
@nl
type
label
Transcription of ground-state density-functional theory into a local thermodynamics.
@en
Transcription of ground-state density-functional theory into a local thermodynamics.
@nl
prefLabel
Transcription of ground-state density-functional theory into a local thermodynamics.
@en
Transcription of ground-state density-functional theory into a local thermodynamics.
@nl
P356
P1476
Transcription of ground-state density-functional theory into a local thermodynamics
@en
P2093
P304
P356
10.1073/PNAS.81.24.8028
P407
P50
P577
1984-12-01T00:00:00Z