Keywords: هارتبری فوک; Tight-binding; Magnetism; Stoner Model; Spin-orbit coupling; Magneto-crystalline anisotropy; Hartree-Fock; Liaisons fortes; Magnétisme; Modèle de Stoner; Couplage spin-orbite; Anisotropie magnéto-cristalline; Hartree-Fock;
مقالات ISI هارتبری فوک (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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Keywords: هارتبری فوک; 35Q40; 35Q55; 81Q05; Hartree-Fock; Many-body theory; Mean-field limit for fermions;
Keywords: هارتبری فوک; Hartree-Fock; Diabatic electronic states; Ion-pair; Biradical; Bond dissociation;
Keywords: هارتبری فوک; Electron correlation; Hartree-Fock; Inter-electronic distance; Correlation energy models;
Keywords: هارتبری فوک; Electron correlation; Hartree-Fock; Correlation energy modeling; Coulomb correlation;
Keywords: هارتبری فوک; Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Keywords: هارتبری فوک; Ionic liquid; Denitrification; Quantum chemical; Hartree-Fock; Interaction energy; HOMO/LUMO;
Keywords: هارتبری فوک; Ionization potentials; Hartree-Fock; Coulomb correlation; Z-expansion;
Keywords: هارتبری فوک; Electronic structure theory; Hartree-Fock; Position intracule; Momentum intracule; Reduced density matrix; Localized molecular orbitals;
Ergo: An open-source program for linear-scaling electronic structure calculations
Keywords: هارتبری فوک; Electronic structure; Quantum chemistry; Hartree-Fock; Kohn-Sham density functional theory;
The TDHF code Sky3D version 1.1
Keywords: هارتبری فوک; Hartree-Fock; BCS; Density-functional theory; Skyrme energy functional; Giant resonances; Heavy-ion collisions;
A finite-temperature Hartree-Fock code for shell-model Hamiltonians
Keywords: هارتبری فوک; Hartree-Fock; Shell model; Gradient method; Nuclear levels; Nuclear structure;
Solution of the Skyrme-HF+BCS equation on a 3D mesh, II: A new version of the Ev8 code
Keywords: هارتبری فوک; Self-consistent mean field; Hartree-Fock; Hartree-Fock+BCS; Skyrme interaction; Quadrupole deformation;
A new chalcone structure of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one: Synthesis, structural characterizations, quantum chemical investigations and biological evaluations
Keywords: هارتبری فوک; Chalcone; Molecular structure; Spectroscopic analyses; Hartree-Fock; Density functional; Biological evaluations;
Molecular double core-hole electron spectroscopy for probing chemical bonds: C60 and chain molecules revisited
Keywords: هارتبری فوک; Double core-hole spectroscopy; K-shell; Hartree-Fock; Density functional theory;
The TDHF code Sky3D
Keywords: هارتبری فوک; Hartree-Fock; BCS; Density-functional theory; Skyrme energy functional; Giant resonances; Heavy-ion collisions;
A computational study of novel nitratoxycarbon, nitritocarbonyl, and nitrate compounds and their potential as high energy materials
Keywords: هارتبری فوک; Nitratoxycarbon; Nitritocarbonyl; High-energy materials; Hartree-Fock; Density functional;
Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one by DFT and ab initio HF calculations
Keywords: هارتبری فوک; X-ray structure determination; B3LYP; Hartree-Fock; GIAO; 1H and 13C NMR and vibrational assignment; AM1 semi-empirical method;
Interacting bosons beyond the Gross-Pitaevskii mean field
Keywords: هارتبری فوک; Bose systems; Hartree-Fock;
An experimental and theoretical approach to molecular structure of 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid methanol solvate
Keywords: هارتبری فوک; X-ray structure determination; Hartree-Fock; Vibrational assignment; Density functional method; 1H; 13C NMR;
Uncharged analogues of the phenalenyl cation: Hartree-Fock, Møller-Plesset, and density functional computational investigations of the isomers of boraphenalene
Keywords: هارتبری فوک; Boraphenalene; Acenaphthylene; Hartree-Fock; Møller-Plesset; Density functional; Phenalenyl cation;
An ab initio study of the first stage of catalysis in the monomeric aspartic proteinases
Keywords: هارتبری فوک; Hartree-Fock; Quantum mechanics; Enzyme; Catalysis; Mechanism; Aspartic proteinases;
Rhombohedral graphite: Comparative study of the electronic properties
Keywords: هارتبری فوک; Hartree-Fock; DFT; Electronic properties; Rhombohedral graphite; CRYSTAL;
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Keywords: هارتبری فوک; Hartree-Fock; Hybrid DFT; Density fitting; Numerical integration; Parallel electronic structure;
Ab initio molecular simulations with numeric atom-centered orbitals
Keywords: هارتبری فوک; 31.15.-p; 71.15-m; 71.15.Ap; 71.15.Mb; Ab initio molecular simulations; Density-functional theory; Atom-centered basis functions; Hartree-Fock; MP2; O(N) DFT; GW self-energy;
Model of Y2O3-Yb charge-transfer luminescence based on ab initio cluster calculations
Keywords: هارتبری فوک; 31.15.Aâ; 31.15.ag; 32.50.+d; 71.15.Qe; Charge-transfer luminescence; Sesquioxide; Ab initio; Hartree-Fock; Embedded cluster; Hole localization;
The isomers of phenalene and their singlet and triplet states: A Hartree-Fock and density functional computational investigation
Keywords: هارتبری فوک; Phenalene; Phenalenyl; Hartree-Fock; Density functional; Isomer;
Complete conformational analyses of perfluoro-n-pentane, perfluoro-n-hexane, and perfluoro-n-heptane
Keywords: هارتبری فوک; Perfluoropentane; Perfluorohexane; Perfluoroheptane; Conformational analysis; Hartree-Fock; Semiempirical; PM3;
Molecular structure, vibrational spectra and NBO analysis of phenylisothiocyanate by density functional method
Keywords: هارتبری فوک; Density functional theory; Phenylisothiocyanate; NBO; Vibrational spectra; Hartree-Fock;
Molecular structure and vibrational spectra of indole and 5-aminoindole by density functional theory and ab initio Hartree-Fock calculations
Keywords: هارتبری فوک; Hartree-Fock; Density functional theory; Indole and 5-aminoindole; Vibrational spectra;
Two-, three-, and four-photon ionization of Mg in the circularly and linearly polarized laser fields: Comparative study using the Hartree-Fock and model potentials
Keywords: هارتبری فوک; Magnesium; Multiphoton ionization; Cross section; Hartree-Fock; Model potential;
Correlation of electrochemical and theoretical parameters in perylenediimide-[60]fullerene dyads
Keywords: هارتبری فوک; Fullerene; Perylenediimide; ab initio Density functional theory; Hartree-Fock; Electrochemistry;
Ab initio quantum-mechanical modeling of the (0 0 1), (1¯01) and (1 1 0) surfaces of zabuyelite (Li2CO3)
Keywords: هارتبری فوک; Zabuyelite; Quantum-mechanical calculation; Hartree-Fock; Density functional; Surface structure; Surface formation energy;
Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences
Keywords: هارتبری فوک; PCA; principal component analysis; wt; wild type; MQSM; molecular quantum similarity measure; QSM; quantum similarity measure; DF; density function; DFT; density functional theory; HF; Hartree-Fock; Auxin; Structure-activity relationship; Molecular qu
Effect of the basis set selection on the electron momentum distribution in graphite
Keywords: هارتبری فوک; Electron momentum; Hartree-Fock; CRYSTAL; Graphite;
Influence of intramolecular Sn-chalcogen interactions on the conformational preferences for three diorganotin(IV) xanthates
Keywords: هارتبری فوک; Hartree-Fock; Diorganotin(IV) xanthates; Secondary bonding; NBO; Conformational analysis; Relativistic effects;
Computation of the redox and protonation properties of quinones: Towards the prediction of redox cycling natural products
Keywords: هارتبری فوک; Hartree-Fock; Density functional theory; Quinone; Semiquinone; Quinol; Redox cycling; Superoxide; Reactive oxygen; Ubiquinone; Semiquinone stability constant; Electrochemistry;
Imaging molecular orbitals using photoionization
Keywords: هارتبری فوک; 31.10.+z; 33.60.Fy; Molecular orbitals; Hartree-Fock; X-ray absorption; Photoelectron angular distributions;
The structure of low-index surfaces of β-Ga2O3
Keywords: هارتبری فوک; Density functional theory; Surface structure; Surface energy; Gallium oxide; Hartree-Fock; Nanoribbons;
Theoretical studies in local coordination and vibrational spectra of M+CH3O(CH2CH2O)nCH3 (n = 2-7) complexes (M = Na, K, Mg and Ca)
Keywords: هارتبری فوک; Hartree-Fock; Density functional method; Molecular interactions;
Theoretical investigations on the structure and vibrational spectra of N-(2-hydroxy-1-naphthylidene)threonine
Keywords: هارتبری فوک; Hartree-Fock; Hybrid density functional; Hydrogen bonding; Molecular electrostatic potential;
Molecular electrostatic potentials and electron densities in nitrotriprismanes
Keywords: هارتبری فوک; Hartree-Fock; Hybrid density functional; Molecular electrostatic potential; Molecular electron density;
Electronic and structural features of lanosterol in the 14α-demethylation
Keywords: هارتبری فوک; Lanosterol; 14α-demethylation; Ab-initio calculations; Hartree-Fock; Electrostatic potentials maps;
Theoretical and experimental investigations on the structure and vibrational spectra of 4-{[(1Z)-1-methyl-3-oxobut-1-enyl]amino}benzoic acid
Keywords: هارتبری فوک; Hartree-Fock; Hybrid density functional; Hydrogen bonding; Molecular electrostatic potential;
First principles determination of 99Ru chemical shifts using moderately sized basis sets
Keywords: هارتبری فوک; NMR; Ruthenium; Chemical shifts; Hartree-Fock; DFT;
Experimental and theoretical investigations into the electronic structure of cyclohexene by electron momentum spectroscopy
Keywords: هارتبری فوک; Electron momentum spectroscopy; Cyclohexene; Complete valence orbitals; Hartree-Fock; Density functional theory;
Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree-Fock Calculations
Keywords: هارتبری فوک; Hartree-Fock; DFT; Lepidine; 2-chlorolepidine; Vibrational spectra;
Vibrational analysis and NMR properties based on ab initio and DFT calculations of two naturally occurring xanthones: 1,5-dihydroxy-2,3-dimethoxyxanthone and 1-hydroxy-5-methoxy-2,3-methylenedioxyxanthone
Keywords: هارتبری فوک; Xanthones; Hartree-Fock; B3-LYP; Vibrational spectroscopy; NMR spectroscopy;
A theoretical conformational study of R-(â)-Deprenyl, a selective MAO-B inhibitor with potential anti-aging effects: an ab initio multi-dimensional conformational analysis
Keywords: هارتبری فوک; R-(â)-Deprenyl; Parkinson's Disease; Hartree-Fock;
Erratum to 'Molecular electrostatic potentials and electron densities in nitrocubanes C8H8âα(NO2)α (α=1-8): ab initio and density functional study'
Keywords: هارتبری فوک; Hartree-Fock; Molecular electrostatics potential; Isodesmic reaction; Bond ellipticity;