density functional

The development of density functional theory and its applications made it necessary to improve the relevant calculation accuracy.

Density functional method was applied to the study of the isomers of the primary explosive of tetrazene.

The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory.

Density Functional Theory, Cytosine, Tautomerism.

One novel quasi spherical nanocluster B92 have been investigated by using density-functional theory(DFT).

CASTEP is based on the density functional theory, using plane wave pseudopotential method (PWP) to calculate the electronic structure.

A new density functional approach for calculations of large systems is presented.

The absorption behavior of copper atoms on the armchair(5, 5)single wall carbon nanotube is investigated by the density functional theory.

YO cluster was studied by Hybrid density functional theory (DFT).

The first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.

Based on the density functional theory, the electronic structure of the new molecule O4 is obtained using free cluster calculation method.

Using the density functional theory (DFT), the reaction mechanism of C4H7 with O2 was studied.

Density Functional Theory is a very useful theoretical method to study this kind of materials.

Structures of Ternary Hard-Sphere Fluids Predicted by an Improved Density Functional Theory

A Density Functional Theory Study of Methane Adsorption Mechanism in a Metal-Organic Framework

Study on the Correlation Between Elemental Electronegativity and Superconductivity of Oxides Utilizing Density Functional Theory

High Accurate Computational Method and Program for Approximate Relativistic and Non-relativistic Density Functional Calculations

bonded metal dinuclear compound; density functional theory; electronic structure; electronic spectra;

A Density Functional Theory Study of the Water-assisted Mechanism in One-carbon unit Transfer

Density Functional Theory Investigation of the Photoisomerization Reaction of Nitroalkanes and Nirroaromatic Compounds

Density functional methods studies on geometry, vibrational frequencies and thermodynamic properties of propyl nitrate

A Density Functional Theory Study of Indigo and Its Derivatives

Density Functional Theory Study of Characteristic Metabolite of Andorstenedione

A Density Functional Study of Hydrogen Adsorption in Single-Walled Carbon Nanotube Arrays

Study on Hydrated Lanthanide Ions by Means of Density Functional Theory

A Study of Electron Affinities of the Elements by Density Functional Theory

Study of Hardness and Superconductivity of Oxides by Density Functional Theory

Density functional theory study of hard sphere fluids in a rough slit pore

Study of EELS of uranium by density functional theory calculations and experiments

Density Functional Study of the Adsorption of Hydrogen in Carbon Nano-tube

Density Functional Theory Study on Anthraquinone and Its Hydroxyl Derivatives

The Studies of Density Functional Theoryon Magnetism and Spin Density Distribution of a Binuclear Copper Complex

Electronic Structure and Second-order NLO Properties of Cubane-like Transition Metal Cluster Compounds: A Density Functional Theory Study

Density Functional Study on the Electronic Structures of the Hydrogen-Adsorbed Armchair Carbon Nanotube

Comparison of Density Functional Theory and Molecular Simulation Methods for Pore Size Distribution of Mesoporous Materials

A Scheme for Jointed Two Component-scalar Relativistic Density Functional Calculations of Systems Containing Heavy Elements

Density Functional Theory for the Density Profile of Hard- Sphere Chain Fluid Near Solid Plate and Spherical Solid Particle Surface

Density functional study of the OH radical reaction with adenine

Density Functional Theory Compute on Electronegativities to Superconductivity of Oxides

Geometric and electronic properties of the neutral and charged YbSin clusters: a relativistic density functional investigation

Density Functional Theory Calculations of Cuprous Chloride Monolayer Supported on Activated Carbon

Density Functional Theory and Raman Spectroscopy Study of the Proton Transfer Tautomerism of 5-Halogenouracils

Systematic Characterization of Glycine Conformers via Density Functional Theory

Study on the Thermodynamic Property and Relative Stability of a Series of Polychlorinated Biphenyls by Density Functional Theory

Influence of the Computation Conditions on the Results in Density Functional Calculations

Density functional theory study of OCS molecule in singlet and triplet states

Relativistic Density Functional Computational Methods with High Accuracy

Time-resolved Resonance Raman and Density Functional Theory Investigation for the Reaction of Isodiiodomethane with Cyclohexene

Density Functional Theory Calculations of Carbon Monoxide Adsorption on Activated Carbon Loaded with Cuprous Salt

Studies on the density profiles of square-well chain fluid confined in a slit pore by density functional theory

Structures of Odd-Numbered Pseudo-Fullerene Clusters: Genetic Algorithm and Density Functional Studies

Structure and Vibrational Frequencies of Glycine Crystal: a Density Functional Theoretical Study

A New Bridge Functional and Its Application to Density Functional Approach for Non-uniform Fluid

Electronegativity Scale of Elements Calculated by Density Functional Theory and Related Methods

Quantum Mechanics at the Macroscopic Scale: Coarse-graining Density Functional Theory

Density Functional Theory Study on Action Mechanism of Anti-Oxidant and Anti-Corrosive for Alkylated Arylamine Additive

The density functional theory study on the fluorescent emission spectra of naphthaline derivatives;

Recent Progress in Density Functional Theory and Its Numerical Methods

Density-Functional Calculation of the EOS and Adiabatic Elastic Properties for Solid Argon

Theoretical Study on the Weak-interaction of Thiophene-Na Charge Transfer Complex with Density Functional Theory

A Density Functional Theoretical Study on the Effect of the Transition Metals on the Raman Spectral Intensities of Pyridine Molecule

Electrostatic potential of several small molecules from density functional theory

Study on Electronegativity and Hardness of the Elements by Density Functional Theory

Magnetic Properties and Spin Density Maps for Rare Earth-Transition Metal Complexes: A Density Functional Study

The Calculating Studies of Density Functional Theory on Phosphaalkene and Related Molecules

Study on the Configuration of Anion Clusters in Solid-Liquid Interface of KDP Crystals with Density Functional Theory

Density Functional Studies on the Bond Dissociation Energy and Pyrolysis Mechanism of Propyl Nitrate

Density functional theory investigation on structural properties of MgS crystal

Theoretical Study on the Weak-interaction of Na-Furan Charge Transfer Complex with Density Functional Theory

Geometries and electronic structures of gold clusters from density functional theory

Density functional theory calculations on xanthine tautomers

Methods in conjunction with density functional and molecular dynamics in drug molecule design

Calculations are performed using the nonequilibrium Green's function formalism and tight-binding density functional theory

Density Functional Study on the Bond Energy and Stability of Cis- and Trans-isomers in Substituted Ethylenes

Density Functional Theory on the Reaction of Hydroquinone with Dimethyl Sulfate and Synthesis in Lab

Density-functional theory calculations for the adsorptions on transition metal surfaces;

A Study on Density Functional Theory of Structures and Properties for Indigoid Dyes

Application of the Revised Lattice Density Functional Theory in Slits

Density Functional Studies on Formamide's Water-influenced Proton Transfer in Solution

Density Functional Theory on Dimethyl Carbonate as Methylation Reagent

Density Functional Theory Studies on the Thiadiazole Derivatives as Electron Transporting Material

Time dependent density functional theory for high order harmonic generation of helium atom

Density Functional Theory on Proton Transfer Reactions and the Aromaticity of Barbituric Acid

Application of Density Functional Theory-Derived Concepts and Principles in Tribochemistry

Application of Dynamic Density Functional Theory for the Simulation of Mesoscopic Structure of Block Copolymer

A Density Functional Study on the Phase Stability and Phase Transitions at High Pressure for TiC Solid

Density Functional Theory on Proton Transfer Reactions and the Aromaticity of Adenine

Effects of Iodine and Oxygen Modification on the Adsorption of Methanol on the Ag(110) Surface--A Density-Functional Theory Approach

Density functional theory study on tautomers of cytosine, uracil and thymine

Density Functional Theory on the Reactions of Guanine with Hydroxyl Free Radical

Structures and Vibrational Frequencies of Pyruvic Acid: Density Functional Theory Study

Density-Functional Theory on the Reactions of Thymine with Hydroxyl Radical

Density functional theory studies on the structure and properties of purine

Density functional theory study on crystal nickel phosphides

Study on Spectra of Tritium labelled Methane With Density Functional Theory

Density Functional Theory Study on Vibrational Spectrum of Indole

Study on Surface Properties for Non-polar Fluids with Density Functional Theory

Study on the Correlation between Equilibrium Value of Hardness Based on Density Functional Theory and Superconductivity of Rare Earth Oxides

Study on ferric ion doped anatase titanic oxide with density functional theory

Absorption Spectra and Photoreactivity of Para-aminobenzophenone by Time-dependent Density Functional Theory

Density Functional Theory of Chemical Bond

The Calculating Studies of Density Functional Theory on Germaimine and Related Molecules

Density Functional Theory for Density Profile of Fluid Confined in Slit

Quantum transport based on Density Functional Theory and theory of No-Equilibrium Transport

Density functional theory studies of structure and thermochemical properties of two kinds of pyrrole polymers

Density Functional Theory Calculations on 7-Thioguanine Tautomers

Density Functional Studies on Structures of Close Heteroboranes

Influence of Metal Catalyst on Characteristics of CO Gas Sensitive Thin Film Based on Density Functional Analysis

Density Functional Theory Methods, DFT

Ab Initio and Density Functional Theory Studies of Tri - nitrogen Atomic Clusters

Study on Density Functional Method of Metal-atom Wire-metal System

Density Functional Theory Calculations on Tautomerism of 5-Fluorocytosine

How to Extend the Bridge Density Functional Approximation to the Confined Non-hard Sphere Fluid

Study on Vibrational Spectra and Structure of 4-Mercaptopyridine Monomer and Dimer Using Density Functional Theory

Density Functional Theory Studies on Interaction Between Calix[4]bipyrrole and Halide Anions

A Density Functional Computational Method Based on Division of Large Systems

Density functional theory investigations of thermodynamic stability of 2, 6-dithiopurine tautomers

Computational study on the exchange-correlation function in density functional theory and optical nonlinearity of transition-metal complexes

On Consistency in r-th Mean of Some Density Functional Estimation

Analysis on the 7-amino-3-deacetoxycephalosporanic acid with the application of density functional theory

Density Functional Theory Calculations on Tautomerism of 3-Amino-2-pyridone

Study on Pd-Y Hydrides Using the Density Functional Method

A Study on Two Kinds of Anthracene Substituted by OPnitrostyryl in DifferentPositions Using Density Functional Theory