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International Journal of Quantum Chemistryжурнал

Статьи, опубликованные в журнале

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  • 2021 Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes
  • Chamkin Aleksandr A.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 121, № 4 DOI
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  • 2021 Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting
  • Reinhardt Peter, Popov Ilya, Tchougréeff Andrei L.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 121, № 16, с. e26687 DOI
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  • 2021 Spatial distribution of atomic electronic density for elements 1–54 as coming from a Hartree–Fock treatment within the minimum atomic parameters paradigm
  • Reinhardt Peter, Popov Ilya, Tchougréeff Andrei L.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 121, № 17, с. e26690 DOI
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  • 2020 Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations
  • Khrenova Maria G., Levina Elena O., Tsirelson Vladimir G.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), с. 1-12 DOI
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  • 2020 Generalized relativistic effective core potentials for superheavy elements
  • Mosyagin Nikolai S., Zaitsevskii Andrei V., Titov Anatoly V.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 120, № 2 DOI
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  • 2020 Keto-enol tautomerism of the 4,5-dimethyl-2-(2′- hydroxyphenyl)imidazole in water solution: modeling equilibrium between neutral forms and accurate assignment of the absorption bands
  • Khrenova Maria G., Kapusta Dmitry P., Mulashkin Fedor D.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States) DOI
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  • 2019 Atomic H over plane: Effective potential and level reconstruction
  • Artyukova Svetlana, Sveshnikov Konstantin, Tolokonnikov Andrey
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 119, № 17, с. e25965 DOI
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  • 2019 Effect of aluminum vacancies on the H 2 O 2 or H 2 O interaction with a gamma-AlOOH surface. A solid-state DFT study
  • Medvedev Alexander G., Mikhaylov Alexey A., Chernyshov Ivan Yu, Vener Mikhail V., Lev Ovadia, Prikhodchenko Petr V.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 119, № 13, с. e25920 DOI
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  • 2019 Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method
  • Mironov Vladimir, Alexeev Yuri, Fedorov Dmitri G.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 119, № 12, с. e25937 DOI
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  • 2019 On the shell-confined atom problem
  • Pupyshev V.I., Montgomery Jr H.E.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 119, № 10, с. e25887-1-e25887-13 DOI
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  • 2019 The Shannon entropy of high-dimensional hydrogenic and harmonic systems
  • Dehesa Jesús S., Belega Elena D., Toranzo Irene V., Aptekarev Alexander I.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 119, № 18, с. e25977 DOI
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  • 2019 The influence of spatial limits on the modeling chemical reactivity: the example of CO2 hydration in MeX zeolites (Me = K, Rb, Cs)
  • Rybakov A.A., Bryukhanov I.A., Trubnikov D.N., Larin A.V.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 119, № 5, с. e25820 DOI
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  • 2019 The nature of the chemical bond in UO2
  • Maslakov Konstantin I., Teterin Yury A., Ryzhkov Mikhail V., Popel Aleksej J., Teterin Anton Yu, Ivanov Kirill E., Kalmykov Stepan N., Petrov Vladimir G., Farnan Ian
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 119, № 24, с. e26040-(12 pages) DOI
• • 2019 Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment
  • Dubinets Nikita O., Freidzon Alexandra Y., Bagaturyants Alexander A.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 120, № 2 DOI
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  • 2018 Aromaticity of some carbenes and their heavier analogs in light of gauge-including magnetically induced current approach as a new magnetic criterium
  • Aysin Rinat R., Leites Larissa A., Bukalov Sergey S.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), с. e25759
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  • 2018 Padé extrapolated effective Hamiltonians in the Fock space relativistic coupled cluster method
  • Zaitsevskii Andréi, Eliav Ephraim
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 118, № 23, с. e25772 DOI
• • 2018 Spatially resolved characterization of electron localization and delocalization in molecules: Extending the Kohn-Resta approach
  • Astakhov Andrey A., Tsirelson Vladimir G.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 118 DOI
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  • 2016 Effective hamiltonian crystal field: Present status and applications to iron compounds
  • Tchougréeff Andrei L., Soudackov Alexander V., van Leusen Jan, Kögerler Paul, Becker Klaus-Dieter, Dronskowski Richard
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 116, № 4, с. 282-294 DOI
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  • 2016 Generalized relativistic effective core potentials for actinides
  • Mosyagin N.S., Zaitsevskii A.V., Skripnikov L.V., Titov A.V.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 116, № 4, с. 301-315 DOI
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  • 2016 Improving approximate determination of the noninteracting electronic kinetic energy density from electron density
  • Astakhov Andrey A., Stash Adam I., Tsirelson Vladimir G.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 116, № 3, с. 237-246 DOI
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  • 2016 Quantum chemistry of organocuprates as intermediates of catalytic and photochemical reactions
  • Golubeva Elena N., Gromov Oleg I., Zhidomirov Georgy M., Zubanova Ekaterina M.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 116, № 4, с. 295-300 DOI
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  • 2016 Several Stories from Theoretical Chemistry with some Russian Flavor and Implications for Theorems of Chemistry, Vagueness of Its Concepts, Fuzziness of Its Definitions, Iconicity of Its Language, and Peculiarities of Its Nomenclature
  • Tchougréeff A.L.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 116, № 3, с. 137-160 DOI
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  • 2015 Carbonates in zeolites: Formation, properties, reactivity
  • Rybakov A.A., Bryukhanov I.A., Larin A.V., Zhidomirov G.M.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 115, № 24, с. 1709-1717 DOI
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  • 2013 DFT calculations of the redox-potentials for the nitrosyl complexes [Fe2(μ-RS)2(NO)4] with R=alkyl
  • Emel’yanova N.S., Shestakov A.F., Sanina N.A.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 113, с. 740-744
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  • 2013 Generalized relativistic effective core potential calculations of the adiabatic potential curve and spectroscopic constants for the ground electronic state of the Ca-2 molecule
  • Mosyagin Nikolai S., Petrov Aleksander N., Titov Anatoly V., Zaitsevskii Andrei V.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 113, № 20, с. 2277-2281 DOI