Theoretical Chemistry Accountsжурнал

Статьи, опубликованные в журнале

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  • 2021 Mechanism of thermolysis of hydroxylamino-dinitroethylenes
  • Krisyuk B.E., Sypko T.M.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 140, № 11 DOI
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  • 2020 Atomic effective potentials for starting molecular electronic structure calculations
  • Laikov Dimitri N., Briling Ksenia R.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 139, № 1, с. 17 DOI
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  • 2020 The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties
  • Bartashevich Ekaterina V., Matveychuk Yury V., Mukhitdinova Svetlana E., Sobalev Sergey A., Khrenova Maria G., Tsirelson Vladimir G.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 139, № 2 DOI
• • 2019 Atomic basis functions for molecular electronic structure calculations
  • Laikov Dimitri N.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 138, № 3 DOI
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  • 2019 QTAIM method for accelerated prediction of band gaps in perovskites
  • Syzgantseva Maria A., Syzgantseva Olga A.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 138, № 4, с. 52 DOI
• • 2018 A reversible numerical integrator of the isokinetic equations of motion
  • Laikov Dimitri N.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 137, № 11 DOI
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  • 2018 Atomic orbitals revisited: generalized Hydrogen-like basis sets for 2nd row elements
  • Popov I.V., Tchougréeff A.L.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 138, с. 9 DOI
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  • 2018 De glaciēbus or Deductive Molecular Mechanics of Ice Polymorphs
  • Tchougréeff A.L.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 137, № 11, с. 138 DOI
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  • 2017 One- and multiconfigurational study of excited states of He atom in a small impenetrable cavity
  • Pupyshev V.I., Montgomery Jr H.E.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 136, № 12, с. 138-01-138-16 DOI
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  • 2017 Scaling reducibility of metal oxides
  • Helali Z., Jedidi A., Syzgantseva O.A., Calatayud M., Minot C.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 136, № 9, с. 100 DOI
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  • 2016 DFT modeling of plasma-assisted atomic layer deposition for Si(110) passivation: formation of boehmite-like chains as γ-Al2O3 precursors
  • Rybakov Andrey A., Larin Alexander V., Vercauteren Daniel P., Zhidomirov Georgy M.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 135, № 6, с. 152 DOI
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  • 2016 Quantum corrections to parameters of interatomic distance distributions in molecular dynamics simulations
  • Vishnevskiy Yury V., Tikhonov Denis
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 135, № 4, с. 88 DOI
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  • 2015 Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology
  • Tokmachev Andrey M., Tchougréeff Andrei L., Dronskowski Richard
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 134, № 10, с. 115 DOI
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  • 2015 Confined two-electron systems: excited singlet and triplet S states
  • Montgomery Jr H.E., Pupyshev V.I.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 134, № 1, с. 1598-1-1598-7 DOI
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  • 2013 A qualitative study of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anion
  • Vener M.V., Shenderovich I.G., Rykounov A.A.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 132, с. 1361 DOI
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  • 2013 Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with ”m- SCN” bridging ligands
  • Nina Emel’yanova, Nataliya Sanina, Alexander Krivenko, Roman Manzhos, Konstantin Bozhenko, Sergey Aldoshin
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 132, с. 1316-1316
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  • 2013 Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with ”m- SCN” bridging ligands”
  • Nina Emel’yanova, Nataliya Sanina, Alexander Krivenko, Roman Manzhos, Konstantin Bozhenko, Sergey Aldoshin
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 132, с. 1316
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  • 2010 Role of quantum chemical calculations in molecular biophysics with a historical perspective
  • Kukushkin A.K., Jalkanen K.J.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 125, № 3-6, с. 121-144 DOI
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  • 2007 Lewis acid sites in boralites
  • Tikhii Y.V., Moskalets A.P., Kubasov A.A.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 117, № 2, с. 201-205
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  • 2005 Spectroscopic identification of adsorption properties of Zn 2+ ions at cationic positions of high-silica zeolites with distant placing of aluminium ions
  • Zhidomirov G.M., Shubin A.A., Kazansky V.B., Van Santen R.A.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 114, № 1-3, с. 90-96 DOI
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  • 2005 Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mossbauer data on spin-active iron(II) compounds
  • Darkhovskii M.B., Soudackov A.V., Tchougreeff A.L.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 114, № 1-3, с. 97-109 DOI
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  • 2004 Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method
  • Nemukhin A.V., Grigorenko B.L., Rogov A.V., Topol I.A., Burt S.K.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 111, № 1, с. 36-48 DOI
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  • 2001 Assessment of conformation and energetics of the N-terminal part of elafin via computer simulations
  • Efremov R.G., Volynsky P.E., Dauchez M.A.M, Nolde D.E., Arseniev A.S., Alix A.J.P
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 106, с. 55-61
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  • 2001 Implicit two-phase solvation model as a tool to assess conformation and energetics of proteins in membrane-mimic media
  • Efremov R.G., Volynsky P.E., Nolde D.E., Arseniev A.S.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 106, с. 48-55
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  • 2001 Modeling the H-5(+) potential-energy surface: a first attempt
  • Prosmiti R., Buchachenko A.A., Villarreal P., Delgado-Barrio G.
  • в журнале Theoretical Chemistry Accounts, издательство Springer Verlag (Germany), том 106, № 6, с. 426-433