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Density Functional Theory (DFT)
The goal of density functional theory is to express energy as a functional of the electron density. The Hohenberg–Kohn theorems show that this is...
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Density Functional Theory Calculations for Spin Crossover Complexes
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic...
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Density Functional Calculations
Density functional theory (DFT) is based on the two Hohenberg-Kohn theorems, which state that the ground state properties of an atom or molecule are...
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Pair density functional theory for excited states of Coulomb systems
Pair density functional theory is extended to excited states of Coulomb systems. It is shown that the pair density determines the Hamiltonian of the...
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Finite difference representation of information-theoretic approach in density functional theory
Using density-based quantities to establish a qualitative or even quantitative framework to predict molecular reactivity in density functional theory...
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Reconsideration of chemical indices in conceptual density functional theory
The chemical indices of conceptual density functional theory are examined from the view point of the fundamental precepts for the chemical indices,...
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Walter Kohn Centennial—Nobel laureate for density functional theory
Walter Kohn (1923−2016) was an Austrian-born American physicist who received half of the Nobel Prize in Chemistry in 1998 “for his development of the...
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Adsorption of Glycerol at Brønsted Sites in Mordenite: a Density Functional Theory Study
AbstractAdsorption of various glycerol conformations at Brønsted sites in mordenite is studied by the density functional theory. It is shown that the...
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What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study
Alkanes are deceptively simple in their geometric structures, yet their electronic structures are a tough nut to crack. We employ two total energy...
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Dielectric Constant Calculation of Poly(vinylidene fluoride) Based on Finite Field and Density Functional Theory
In this study, we proposed a novel method that integrates density functional theory (DFT) with the finite field method to accurately estimate the...
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Thermodynamics analysis of acetaminophen and its metabolites using density functional theory
The thermodynamics factors of acetaminophen and its metabolites were considered using density functional theory (DFT) at 298.15 K temperature and 1...
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Spectral approximation scheme for a hybrid, spin-density Kohn–Sham density-functional theory in an external (nonuniform) magnetic field and a collinear exchange-correlation energy
We provide a mathematical justification of a spectral approximation scheme known as spectral binning for the Kohn–Sham spin density-functional theory...
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Conductivity and interaction mechanism of polydopamine-graphene oxide: a combined experimental and density functional theory investigation
Composites comprising polydopamine (PDA) and graphene oxide (GO) exhibit notable electrical conductivity; however, research on the interaction...
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Alkali Do** Nickel Oxide Thin Films Using Sol-Gel Spin Coated and Density Functional Theory: Structural and Physical Properties
AbstractExperiments are supplemented with ab initio density functional theory (DFT) calculations in order to investigate how the structural, optical...
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Understanding Structure, Hydrogen Bonding, and Hydrogen Transfer in 1,3-Disubstituted Imidazolium Aggregations: A Density Functional Theory Study
The structure, hydrogen bonding, and hydrogen transfer of 1-butyl-3-methylimidazolium hydroxide ([Bmim]OH) aggregations, including dimer and trimer...
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Adsorption studies of air pollutants on α-SbP with density functional theory
The sensing behaviors of monolayer antimonide phosphorus (SbP) for air pollutants (CO, CO 2 , H 2 S, SO 2 NO, NO 2 and NH 3 ) are studied by using the...
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Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory
The atomic structure and chemical behavior of heterocyclic fragments, such as pyridine, thiophene, and furan, in oil shale are crucial for optimizing...
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Deciphering the impact of pressure on the electronic, mechanical, and structural properties of PrMnO3 through density functional theory analysis
This is an investigation on the properties of PrMnO 3 using density functional theory under varying pressure conditions ranging from 0 to 50 GPa. The...
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Proton transfer between sulfonic acids and various propylamines by density functional theory calculations
ContextProton transfer in acid–base systems is not well understood. Some acid–base reactions do not proceed to the extent that is expected from the...
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Advanced Materials Calculations for Methane Dissociation over Ni(111) Surface Using Ab Initio Density Functional Theory
AbstractAdvanced materials calculations have been recently widely employed. One of these powerful calculations is Density Functional Theory (DFT). In...
