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International Journal of Quantum Chemistryжурнал

Статьи, опубликованные в журнале

• • 2024 Computational Approach to the Study of Acidochromic Properties of Donor‐π‐Acceptor Systems Based on Dimethylamino‐Substituted Dyes With Intramolecular Charge Transfer
  • Mediantsev Evgeny, Dubinets Nikita, Lobova Natalia
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 124, № 19 DOI
• • 2023 Improving the performance of fermionic neural networks with the Slater exponential Ansatz
  • Bokhan D., Kolchenko M.M., Boev A.S., Fedorov A.K., Trubnikov D.N.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), с. 1-10 DOI
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  • 2023 Metastable aluminum boride: density functional theory study of prerequisites of formation
  • Flyagina Irina S., Markov Alexander A., Malkin Alexander I., Popov Dmitry A., Chuvildeev Vladimir N.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States) DOI
• • 2022 A Theoretical Simulation of the Magnetic Properties of Nanocomposites on the Base of Graphene Nanoflakes
  • Cheranovskii V.O., Slavin V.V., Tchougréeff A.L., Dronskowski R.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 122 DOI
• • 2022 Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications
  • Zaitsevskii Andréi, Mosyagin Nikolai S., Oleynichenko Alexander V., Eliav Ephraim
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), № n/a, с. e27077 DOI
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  • 2022 Modified explicitly-correlated Fock-space coupled-cluster method for modeling confined molecular systems
  • Bedniakov Aleksandr S., Bokhan Denis, Trubnikov Dmitrii N., Novakovskaya Yulia V.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States) DOI
• • 2022 On the relationship between the strength of bonding between topological atoms and the exchange‐correlation energy
  • Anisimov Aleksei A., Ananyev Ivan V.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 123, № 9 DOI
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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 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
  • Kapusta Dmitry P., Mulashkin Fedor D., Khrenova Maria G.
  • в журнале International Journal of Quantum Chemistry, издательство John Wiley & Sons Inc. (United States), том 121, № 8 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 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
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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
• • 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