Works about HARTREE-Fock approximation
Results: 1010
A Theoretical Study on Nitrourea and its Tautomers.
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- Journal of Energetic Materials, 2008, v. 26, n. 3, p. 181, doi. 10.1080/07370650801922419
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Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors.
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- Angewandte Chemie, 2022, v. 134, n. 6, p. 1, doi. 10.1002/ange.202110716
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Energetic trends of single-walled carbon nanotube ab initio calculations.
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- Journal of Materials Science, 2007, v. 42, n. 5, p. 1819, doi. 10.1007/s10853-006-0815-z
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A comparison between ab initio calculated and measured Raman spectrum of triclinic albite (NaAlSi<sub>3</sub>O<sub>8</sub>).
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- Journal of Raman Spectroscopy, 2015, v. 46, n. 5, p. 501, doi. 10.1002/jrs.4670
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Exact spin states and analytic formulas for nonequilibrium spin transport in a three-site one-dimensional system with interacting electrons.
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- Theoretical & Mathematical Physics, 2021, v. 209, n. 3, p. 1758, doi. 10.1134/S0040577921120084
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Semiclassical asymptotic approximation of the two-dimensional Hartree operator spectrum near the upper boundaries of spectral clusters.
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- Theoretical & Mathematical Physics, 2016, v. 187, n. 1, p. 511, doi. 10.1134/S0040577916040061
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Asymptotics of the Hartree operator spectrum near the upper boundaries of spectral clusters: Asymptotic solutions localized near a circle.
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- Theoretical & Mathematical Physics, 2015, v. 183, n. 1, p. 516, doi. 10.1007/s11232-015-0278-y
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Semiclassical spectral series of a Hartree-type operator corresponding to a rest point of the classical Hamilton-Ehrenfest system.
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- Theoretical & Mathematical Physics, 2007, v. 150, n. 1, p. 21, doi. 10.1007/s11232-007-0003-6
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Ab Initio Studies of the Structures, Electronic and Vibrational Properties of Double Phosphates MCdPO<sub>4</sub> (M: Li, Na, Rb, Cs).
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- Journal of Structural Chemistry, 2024, v. 65, n. 4, p. 817, doi. 10.1134/S0022476624040176
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Insight into the Molecular Characterization and Spectral Properties of 2-Methoxy-1,4-Naphthoquinone: A Computational Approach.
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- Journal of Structural Chemistry, 2020, v. 61, n. 2, p. 182, doi. 10.1134/S0022476620020031
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Structure and Properties of Ice Phase States.
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- Journal of Structural Chemistry, 2019, v. 60, n. 1, p. 59, doi. 10.1134/S0022476619010086
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Atomic structure of the highest molecular orbitals of small tetra-heme cytochrome c 1M1P.
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- Journal of Structural Chemistry, 2016, v. 57, n. 4, p. 637, doi. 10.1134/S0022476616040016
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Molecular structure investigation of Z-3N(2-ethoxyphenyl)-2-N′(2-ethoxyphenyl)-imino-thiazolidin-4-one by ab initio, DFT and X-ray diffraction methods.
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- Journal of Structural Chemistry, 2015, v. 56, n. 7, p. 1373, doi. 10.1134/S0022476615070197
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Quantum chemical analysis of the molecular structure and vibrational spectrum of arglabin.
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- Journal of Structural Chemistry, 2015, v. 56, n. 5, p. 865, doi. 10.1134/S0022476615050078
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General form of the total one-electron Hamiltonian in the restricted open shell Hartree-Fock method.
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- Journal of Structural Chemistry, 2014, v. 55, n. 6, p. 1001, doi. 10.1134/S0022476614060018
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Point charges and atomic multipole moments of Si and O in amorphous SiO for the estimation of the electrostatic field and potential.
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- Journal of Structural Chemistry, 2014, v. 55, n. 3, p. 398, doi. 10.1134/S0022476614030020
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Semi-canonical MOs in the varied open shell method and related approaches.
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- Journal of Structural Chemistry, 2014, v. 55, n. 3, p. 389, doi. 10.1134/S0022476614030019
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Non-empirical and DFT calculations of F and C chemical shifts in the NMR spectra of substituted pentafluorobenzenes.
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- Journal of Structural Chemistry, 2013, v. 54, n. 1, p. 180, doi. 10.1134/S0022476613070196
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Copper(II) and cobalt(II) complexes of 2,6-diacetylpyridine bis( O-methyloxime): A theoretical investigation.
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- Journal of Structural Chemistry, 2012, v. 53, n. 2, p. 251, doi. 10.1134/S0022476612020072
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A simple orbital basis set for π electron calculations of the polarizabilities and hyperpolarizabilities of conjugated systems.
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- Journal of Structural Chemistry, 2011, v. 52, n. 4, p. 645, doi. 10.1134/S0022476611040019
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New approach to the correlation problem: Electron interaction potential as a variable in solving the many-particle Schrödinger equation.
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- Journal of Structural Chemistry, 2008, v. 49, n. 3, p. 387, doi. 10.1007/s10947-008-0055-y
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Quantum-chemical analysis of the CuCl<sub>2</sub> molecule.
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- Journal of Structural Chemistry, 2006, v. 47, n. 3, p. 404, doi. 10.1007/s10947-006-0315-7
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DFT study of the geometrical and electronic structure of substituted cumulenes in netral and cationic forms.
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- Journal of Structural Chemistry, 2006, v. 47, n. 3, p. 420, doi. 10.1007/s10947-006-0317-5
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“Pattern recognition” from the ULemission spectra as a method for identifying the likeness and difference of uranium state in compounds.
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- Radiochemistry, 2004, v. 46, n. 6, p. 536, doi. 10.1007/s11137-005-0023-8
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- Article
Point defects in ZnO: an approach from first principles.
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- Science & Technology of Advanced Materials, 2011, v. 12, n. 3, p. 1, doi. 10.1088/1468-6996/12/3/034302
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Neutral atoms and ion energies, accurate ionization potential, and electron affinities by polynomial generator coordinate Hartree-Fock method.
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- Turkish Journal of Chemistry, 2018, v. 42, n. 6, p. 1678, doi. 10.3906/kim-1804-37
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Comment on the paper “Ground state instability in systems of strongly interacting fermions”.
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- JETP Letters, 1999, v. 69, n. 4, p. 361
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High Harmonic Generation with Many-Particle Coulomb Interaction in Graphene Quantum Dot.
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- Journal of Experimental & Theoretical Physics, 2023, v. 137, n. 1, p. 47, doi. 10.1134/S1063776123070026
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The Casimir Effect in Bose–Einstein Condensate Mixtures Confined by a Parallel Plate Geometry in the Improved Hartree–Fock Approximation.
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- Journal of Experimental & Theoretical Physics, 2022, v. 135, n. 2, p. 147, doi. 10.1134/S1063776122080131
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Autoionization resonances in the photoabsorption spectra of Fe iron ions.
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- Journal of Experimental & Theoretical Physics, 2016, v. 123, n. 5, p. 752, doi. 10.1134/S1063776116110121
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Electron spectrum of a single-wall carbon nanotube in the framework of the nonlinear Schrödinger equation.
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- Journal of Experimental & Theoretical Physics, 2015, v. 121, n. 2, p. 289, doi. 10.1134/S1063776115090149
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Stability and properties of finite Fermi systems of particles with different masses.
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- Journal of Experimental & Theoretical Physics, 2014, v. 118, n. 1, p. 93, doi. 10.1134/S106377611401004X
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Density-Functional Theory on the Oxidation Potentials and Geometry Parameters of Thioxanthen Derivatives: Theory and Experiment: Corrigendum (Anal. Lett., 40: 2574–2588, 2007).
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- 2012
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- Erratum
FORMATION, CHARACTERISATION AND COMPUTATIONAL STUDY OF SOME 1,3-THIAZINES COMPOUNDS.
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- Oxidation Communications, 2024, v. 47, n. 1, p. 67
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Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors.
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- Mathematics (2227-7390), 2021, v. 9, n. 22, p. 2855, doi. 10.3390/math9222855
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EXISTENCE OF MINIMIZERS IN RESTRICTED HARTREE-FOCK THEORY.
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- Electronic Journal of Differential Equations, 2014, v. 2014, p. 1
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GLOBAL SOLUTIONS FOR 3D NONLOCAL GROSS-PITAEVSKII EQUATIONS WITH ROUGH DATA.
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- Electronic Journal of Differential Equations, 2012, v. 2012, p. 1
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- Article
Operator Spectrum Transformation in Hartree–Fock and Kohn–Sham Equations.
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- Doklady Mathematics, 2023, v. 107, n. 1, p. 17, doi. 10.1134/S1064562423700412
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Correlation and Relativistic Effects on the Level Structure of Negative Ions of Atoms with Half-filled p Shell.
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- Journal of Mathematical & Fundamental Sciences, 2013, v. 45, n. 2, p. 105, doi. 10.5614/j.math.fund.sci.2013.45.2.1
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Natural Extension of Hartree-Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom.
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- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 703, doi. 10.1515/zpch-2015-0732
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- Article
Fourier Space Uncoupled Hartree-Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited.
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- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 589, doi. 10.1515/zpch-2015-0741
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- Article
Effects of Confining the Electron in a Double Quantum Well on the Excitonic Properties of the GaSb Quantum Ring.
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- Journal of Nano- & Electronic Physics, 2020, v. 12, n. 6, p. 06002-1, doi. 10.21272/jnep.12(6).06002
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- Article
Thermodynamical Investigation of Liquid Alkali Metals with Gibbs-Bogoliubov Method.
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- Journal of Nano- & Electronic Physics, 2018, v. 10, n. 3, p. 03020-1, doi. 10.21272/jnep.10(3).03020
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Peculiarities of Electron-Electron Interaction in Quantum-Dimensional Objects.
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- Journal of Nano- & Electronic Physics, 2018, v. 10, n. 2, p. 1, doi. 10.21272/jnep.10(2).02003
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Exchange-correlation functionals of i-DFT for asymmetrically coupled leads.
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- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90184-7
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Static correlated functionals for reduced density matrix functional theory.
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- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90167-8
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Performance of the constrained minimization of the total energy in density functional approximations: the electron repulsion density and potential.
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- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90123-8
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Electronic structure and correlations of vitamin B studied within the Haldane-Anderson impurity model.
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- European Physical Journal B: Condensed Matter, 2016, v. 89, n. 5, p. 1, doi. 10.1140/epjb/e2016-60702-x
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Interaction effects on atomic laboratory trapped Bose-Einstein condensates.
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- European Physical Journal B: Condensed Matter, 2013, v. 86, n. 8, p. 1, doi. 10.1140/epjb/e2013-40551-y
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Dynamics of systems with isotropic competing interactions in an external field: a Langevin approach.
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- European Physical Journal B: Condensed Matter, 2011, v. 81, n. 3, p. 309, doi. 10.1140/epjb/e2011-20185-y
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