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science & technology (12) 12
density functionals (9) 9
electronic structure (9) 9
photoelectron spectroscopy (9) 9
physical sciences (9) 9
chemistry (8) 8
density functional theory (8) 8
chemistry, physical (7) 7
boron difluoride β-diketonates (5) 5
absorption spectra (4) 4
analysis (4) 4
ionization (3) 3
optical properties (3) 3
outer-valence green's function method (3) 3
physics (3) 3
physics, atomic, molecular & chemical (3) 3
spectroscopy (3) 3
technology (3) 3
algebraic-diagrammatic construction method (2) 2
bor (2) 2
boron (2) 2
dichtefunktionaltheorie (2) 2
difluoroboron β-diketonates (2) 2
elektronische struktur (2) 2
energy levels (2) 2
luminescence spectra (2) 2
lumineszenz (2) 2
nickel (2) 2
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polarization propagator (2) 2
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boron and d-metals complexes (1) 1
boron and d‐metals complexes (1) 1
boron difluoride dibenzoylmethanate (1) 1
boron formazanate (1) 1
boron formazanates (1) 1
boron β-diketonates (1) 1
calculations by density functional theory method (1) 1
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1. Full Text Ab initio calculation of energy levels of trivalent lanthanide ions
by Freidzon, Alexandra Ya and Kurbatov, Ilia A and Vovna, Vitaliy I
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 21, pp. 14564 - 14577
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Perturbation theory | Energy levels | Aluminum | Group theory | Cerium | Parameterization | Empirical analysis | Yttrium-aluminum garnet | Accuracy | Energy gap | Emission spectra | Ligands | Field theory | Yttrium
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2. Full Text Photoelectron spectra and electronic structure of boron diacetate formazanates
by Tikhonov, Sergey A and Sidorin, Andrey E and Samoilov, Ilya S and Borisenko, Aleksandr V and Vovna, Vitaliy I
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, ISSN 1386-1425, 09/2020, Volume 238, p. 118441
Electronic structure | UPS | Density functional theory | Outer-valence Green's function (OVGF) method | Photoelectron spectroscopy | Formazanate ligands | Boron formazanate | Spectroscopy | Technology | Science & Technology
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3. Full Text Theoretical insights into UV--Vis absorption spectra of difluoroboron [beta]-diketonates with an extended [pi] system: An analysis based on DFT and TD-DFT calculations
by Gelfand, Natalia and Freidzon, Alexandra and Vovna, Vitaliy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, ISSN 1386-1425, 06/2019, Volume 216, p. 161
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4. Full Text Theoretical insights into UV–Vis absorption spectra of difluoroboron β-diketonates with an extended π system: An analysis based on DFT and TD-DFT calculations
by Gelfand, Natalia and Freidzon, Alexandra and Vovna, Vitaliy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, ISSN 1386-1425, 06/2019, Volume 216, pp. 161 - 172
Absorption spectra | Difluoroboron β-diketonates | Spectral band shape | CAM-B3LYP
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5. Full Text Correction: Ab initio calculation of energy levels of trivalent lanthanide ions
by Freidzon, Alexandra Ya and Kurbatov, Ilia A and Vovna, Vitaliy I
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 6/2018, Volume 2, Issue 24, pp. 16876 - 16876
Mathematical analysis | Energy levels
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6. Full Text Modeling of cationic and excited states of γ-substituted boron difluoride acetylacetonates
by Tikhonov, Sergey A and Samoilov, Ilya S and Svistunova, Irina V and Chekh, Alexander S and Krauklis, Irina V and Vovna, Vitaliy I
Journal of molecular structure, ISSN 0022-2860, 12/2019, Volume 1197, pp. 108 - 116
Polarization propagator | Algebraic-diagrammatic construction (ADC) method | Electronic structure | Outer-valence Green's function (OVGF) method | Boron difluoride β-diketonates | Photoelectron spectroscopy | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
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7. Full Text Ab initio calculation of energy levels of trivalent lanthanide ionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp08366a
by Freidzon, Alexandra Ya and Kurbatov, Ilia A and Vovna, Vitaliy I
ISSN 1463-9076, 5/2018, Volume 2, Issue 21, pp. 14564 - 14577
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8. Full Text Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules
by Osmushko, Ivan S and Vovna, Vitaliy I and Tikhonov, Sergey A and Chizhov, Yuriy V and Krauklis, Irina V
International journal of quantum chemistry, ISSN 0020-7608, 02/2016, Volume 116, Issue 4, pp. 325 - 332
macromolecules | boron and d‐metals complexes | photoelectron spectroscopy in the valence region | ionization energies | density functional theory | boron and d-metals complexes | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Density functionals | Models
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9. Full Text Photoelectron spectra and electronic structure of nitrogen analogues of boron β-diketonates
by Tikhonov, Sergey A and Vovna, Vitaliy I and Borisenko, Aleksandr V
Journal of molecular structure, ISSN 0022-2860, 07/2016, Volume 1115, pp. 1 - 7
Density functional theory | Electronic structure | Chelate complexes | Boron β-diketonates | Photoelectron spectroscopy | Nitrogen analogues | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology | Orbitals | Boron | Ionization | Electronics | Photoelectrons | Spectra | Carbon
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10. Full Text Boron difluoride dibenzoylmethane derivatives: Electronic structure and luminescence
by Tikhonov, Sergey A and Vovna, Vitaliy I and Osmushko, Ivan S and Fedorenko, Elena V and Mirochnik, Anatoliy G
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, ISSN 1386-1425, 01/2018, Volume 189, pp. 563 - 570
Luminescence spectra | Electronic structure | Density functional theory | Boron difluoride dibenzoylmethanate | Absorption spectra | Boron difluoride β-diketonates | Photoelectron spectroscopy | Optical properties | X-ray spectroscopy | Density functionals
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11. Full Text Interaction of hydroxy substituted dibenzoylmethanatoboron difluoride with hydrated ammonia in solution: A combined spectroscopic and computational study
by Gelfand, Natalia A and Fedorenko, Elena V and Mirochnik, Anatoliy G and Vovna, Vitaliy I
Journal of molecular structure, ISSN 0022-2860, 01/2019, Volume 1175, pp. 601 - 608
Ammonia | Difluoroboron β-diketonates | Electronic spectroscopy | TDDFT | Deprotonation | Surface active agents
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12. Full Text Photoelectron spectra and electronic structure of nitrogen analogues of boron β-diketonates with aromatic substituents
by Tikhonov, Sergey A and Vovna, Vitaliy I and Borisenko, Aleksandr V
Journal of electron spectroscopy and related phenomena, ISSN 0368-2048, 11/2016, Volume 213, pp. 32 - 38
Photoelectron spectra | Density functional theory | Boron formazanates | Electronic structure | β-Diketonates
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13. Full Text Photoelectron spectra and electronic structure of nitrogen analogues of boron [beta]-diketonates
by Tikhonov, Sergey A and Vovna, Vitaliy I and Borisenko, Aleksandr V
Journal of molecular structure, ISSN 0022-2860, 07/2016, Volume 1115, p. 1
Ionization | Density functionals | Nitrogen
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