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The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosolsжурнал

Редколлегия

• Пацаева Светлана Викторовна, с 7 июля 2017

Статьи, опубликованные в журнале

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  • 2023 Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features
  • Makarov Gennady, Borodina Olga, Makarova Tatiana, Ignatova Anastasia, Olivenko Nikita, Bartashevich Ekaterina, Sapozhnikov Sergei
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 127, № 17, с. 3894-3905 DOI
• • 2023 Polaronic Mechanism of Vibronic Localization in Mixed-Valence Cation Radicals with a Non-Conjugated Chromophore on the Bridge
  • Zilberg Shmuel, Tsukerblat Boris, Palii Andrew
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 127, № 15, с. 3281-3292 DOI
• • 2022 Benchmark Thermochemistry of Polycyclic Aromatic Hydrocarbons
  • Dorofeeva Olga V., Andreychev Valeriy V.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 126, с. 8315-8325 DOI
• • 2022 Controllable Electron Transfer in Mixed-Valence Bridged Norbornylogous Compounds: $\less$i$\greater$Ab Initio$\less$/i$\greater$ Calculation Combined with a Parametric Model and Through-Bond and Through-Space Interpretation
  • Zilberg Shmuel, Stekolshik Yaniv, Palii Andrew, Tsukerblat Boris
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States) DOI
• • 2022 Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?
  • Shaimardanov Arslan R., Shulga Dmitry A., Palyulin Vladimir A.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 126, № 36, с. 6278-6294 DOI
• • 2022 Low-Lying Excited States of Natural Carotenoids Viewed by Ab Initio Methods
  • Khokhlov Daniil, Belov Aleksandr
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States) DOI
• • 2022 Perturbative Expansion of Nonorthogonal Product Approach for Charge Transfer States
  • Глебов И.О., Поддубный В.В., Хохлов Даниил Витальевич
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 126, № 34, с. 5800-5813 DOI
• • 2022 Quintet Dinitrenes with Negative Zero-Field Splitting: Effect of Spin–Orbit Coupling on the Sign of Magnetic Anisotropy
  • Korchagin Denis V., Akimov Alexander V., Savitsky Anton, Chapyshev Sergei V., Misochko Eugenii Ya
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States) DOI
• • 2022 The Radiation Chemistry of NH3···CO Complex in Cryogenic Media as Studied by Matrix Isolation
  • Volosatova Anastasia D., Tyurin Daniil A., Feldman Vladimir I.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 126, № 24, с. 3893-3902 DOI
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  • 2022 Theoretical Study of Charge-Transfer Exciplexes in Organic Photovoltaics
  • Freidzon Alexandra, Dubinets Nikita, Bagaturyants Alexander
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 126, № 13, с. 2111-2118 DOI
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  • 2022 Ultrafast Dynamics of Nitro–Nitrite Rearrangement and Dissociation in Nitromethane Cation
  • Word Mi’Kayla D., Peña Hugo A.López, Boateng Derrick Ampadu, McPherson Shane L., Gutsev Gennady L., Gutsev Lavrenty G., Lao Ka Un, Tibbetts Katharine Moore
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 126, № 6, с. 879-888 DOI
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  • 2021 DFT Investigation ofthe η6 ⇌ η6-Inter-ring Haptotropic Rearrangement of the Group 8 Metals Complexes [(graphene)MCp]+ (M = Fe
  • Gloriozov Igor P., Dem’yanov Piotr I., Zhulyaev Nikolay S., Nechaev Mikhail S., Yuri F.Oprunenko
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 1, с. 366-375 DOI
• • 2021 Density Functional Theory Modeling of Reactions of Addition of H$\less$sub$\greater$2$\less$/sub$\greater$ Molecules to Magnesium Clusters Mg$\less$sub$\greater$17$\less$/sub$\greater$M Doped with Atoms M of Transition 3d Elements
  • Charkin Oleg P., Maltsev Alexey P.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 11, с. 2308-2315 DOI
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  • 2021 Efficient Computation of Nonadiabatic Coupling Coefficients for Modeling Charge Carrier Recombination in Extended Systems: The Case of Metal–Organic Frameworks
  • Syzgantseva Maria A., Syzgantseva Olga A.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 44, с. 9700-9706 DOI
• • 2021 Electrochemically Induced Dimerization of p9mp-C70(CF3)12 Trifluoromethylated Fullerene
  • Kosaya M.P., Yankova T.S., Rybalchenko A.V., Tamm N.B., Ioffe I.N., Lukonina N.S., Belov N.M., Goryunkov A.A.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 36, с. 7876-7883 DOI
• • 2021 Evolution of Ferromagnetic and Antiferromagnetic States in Iron Nitride Clusters FenN and FenN2 (n = 1–10)
  • Gutsev Gennady L., Aldoshin Sergey M., Gutsev Lavrenty G., Ramachandran Bala R.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 36, с. 7891-7899 DOI
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  • 2021 Evolution of Ferromagnetic and Antiferromagnetic States in Iron Nitride Clusters FenN and FenN2 (n = 1–10)
  • Gutsev Gennady L., Aldoshin Sergey M., Gutsev Lavrenty G., Ramachandran Bala R.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 36, с. 7891-7899 DOI
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  • 2021 Imaging and Modeling C2 Radical Emissions from Microwave Plasma-Activated Methane/Hydrogen Gas Mixtures: Contributions from Chemiluminescent Reactions and Investigations of Higher-Pressure Effects and Plasma Constriction
  • Gore J.P.P, Mahoney E.J.D, Smith J.A., Ashfold M.N.R, Mankelevich Yu A.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 19, с. 4184-4199 DOI
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  • 2021 Mössbauer, Nuclear Forward Scattering, and Raman Spectroscopic Approaches in the Investigation of Bioinduced Transformations of Mixed-Valence Antimony Oxide
  • Chistyakova Nataliya, Antonova Angelina, Elizarov Ivan, Fabritchnyi Pavel, Afanasov Mikhail, Korolenko Mikhail, Gracheva Maria, Pchelina Diana, Sergueev Ilya, Leupold Olaf, Steinbrügge René, Gavrilov Sergey, Kublanov Ilya, Rusakov Vyacheslav
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 1, с. 139-145 DOI
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  • 2021 Pseudocyclic Form of 4-Hydroxypyrrolidine-2-carboxanilide Podands with Trioxyethylene Chain: Modeling, Conformational Search, and NMR Analysis
  • Borodina Olga, Ovchinnikova Irina, Makarov Gennady, Yeltsov Oleg, Titova Yulia, Fedorova Olga, Masunov Artëm E., Bartashevich Ekaterina
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 125, № 28, с. 6029-6041 DOI
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  • 2020 A Simple Automatized Tool for Exchange-Correlation Functional Fitting
  • Mitrofanov Artem, Korolev Vadim, Andreadi Nikolai, Petrov Vladimir, Kalmykov Stepan
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 124, № 13, с. 2700-2707 DOI
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  • 2020 Ab Initio Study of Low-Lying Excited States of Carotenoid-Derived Polyenes
  • Daniil Khokhlov, Aleksandr Belov
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 124, № 28, с. 5790-5803 DOI
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  • 2020 Dissociative Electron Attachment to 2,3,6,7,10,11-Hexabromotriphenylene
  • Goryunkov Alexey A., Asfandiarov Nail, Muftakhov M.V., Ioffe Ilya N., Solovyeva Vera A., Lukonina Natalia, Markov Vitaliy Yu, Rakhmeev Rustam, Pshenichnyuk Stanislav Anatolievich
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 124, № 4, с. 690-694 DOI
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  • 2020 In-Depth Ab Initio Study of Thermally Activated Delayed Fluorescence in 4,5-Di(9H-carbazol-9-yl)-phthalonitrile
  • Freidzon Alexandra Ya, Bagaturyants Alexander A.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 124, № 39, с. 7927-7934 DOI
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  • 2020 Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories
  • Otlyotov Arseniy A., Girichev Georgiy V., Rykov Anatolii N., Glodde Timo, Vishnevskiy Yury V.
  • в журнале The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, издательство American Chemical Society (United States), том 124, № 25, с. 5204-5211 DOI