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1. Quantum-Chemical Simulation of ¹³C NMR Chemical Shifts of Fullerene C₆₀ Exo-Derivatives

   Abstract

   The ¹³ C NMR chemical shifts of fullerene C ₆₀ exo-derivatives were calculated using quantum chemical hybrid functionals combined with Pople,...

   A. R. Tulyabaev, L. M. Khalilov in Russian Journal of Physical Chemistry A

   Article 01 September 2023
   

2. Activation of H₂ Molecules on Platinum and Platinum–Vanadium Clusters: DFT Quantum Chemical Modeling

   Abstract

   The activation of H ₂ molecules by Pt ₄ and Pt ₃ V clusters was studied by the nudged elastic band (NEB) DFT/PBE0/def2tzvp quantum chemical...

   N. S. Panina, T. M. Buslaeva, A. I. Fischer in Kinetics and Catalysis

   Article 05 October 2023
   

3. Quantum Chemical Modeling of Reactions of the Catalytic Transformation of Alkanes

   Abstract

   DFT b3lyp quantum chemistry is used to study the electronic structure of complex n -hexane with aluminosilicate clusters ZSM-5 and Н-ZSM-5 in...

   A. L. Maksimov, A. M. Gyulmaliev, Kh. M. Kadiev in Russian Journal of Physical Chemistry A

   Article 20 May 2024
   

4. Solvation State of 18-Crown-6 Ether in Nonaqueous Solvents: Quantum-Chemical Calculations

   Abstract

   The Gibbs energies of solvation of 18-crown-6 ether (18C6) in methanol, ethanol, acetonitrile, and dimethylsulfoxide were calculated by...

   I. A. Kuz’mina, M. A. Kovanova in Russian Journal of Physical Chemistry A

   Article 30 May 2024

5. Influence of the Composition of Liquid Electrolyte on Its Transport Properties According to Pulsed-Field-Gradient NMR, Conductometry, and Quantum Chemical Modeling Data

   Abstract

   To study processes at the nanocomposite/electrolyte interfaces, electrolytes based on LiBF ₄ and LiN(CF ₃ SO ₂ ) ₂ in gamma-butyrolactone,...

   A. A. Slesarenko, N. A. Slesarenko, ... O. V. Yarmolenko in High Energy Chemistry

   Article 23 December 2023
   

6. Possibilities of Quantum-Chemical Modeling of Domain Boundaries in the Cluster Approximation of the Ising Model for Materials of the Potassium Dihydrogen Phosphate Family

   Abstract

   For potassium dihydrogen phosphate and its deuterated analogue, trial versions of model clusters have been proposed to analyze the influence...

   S. P. Dolin, T. Yu. Mikhailova, N. N. Breslavskaya in Russian Journal of Inorganic Chemistry

   Article 01 August 2022
   

7. Phenalenyl-Substituted Stilbenes as the Basis for Spin Switches: Quantum-Chemical Modeling

   Abstract

   Isomers of stilbenes containing phenalenyl substituents in the para - and meta -positions of phenyl rings have been studied by means of the...

   A. A. Starikova, M. G. Chegerev, A. G. Starikov in Russian Journal of General Chemistry

   Article 01 October 2023
   

8. Quantum-Chemical Modeling of Radical Reactions of Isoprene Rubber with Sulfur and N-Cyclohexyl-2-benzthiazolylsulphenamide

   Abstract

   The DFT B3LYP/6-311G** quantum-chemical density functional theory is used to calculate the change in the total electron energy upon...

   M. E. Solov’ev, V. V. Vlasov in Russian Journal of Physical Chemistry A

   Article 05 October 2022
   

9. Quantum-Chemical Modeling of Ag/CeO₂ Nanoscale Catalysts

   Abstract

   The authors summarize results from calculations using the density functional theory for atoms and small silver clusters on surfaces of...

   E. A. Shor, A. M. Shor, V. A. Nasluzov in Russian Journal of Physical Chemistry A

   Article 01 May 2023
   

10. Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study

    Abstract

    Quantum chemical calculations utilizing DFT at 6-311++G(d,p) basis set in gaseous and aqueous phases for protonated and non-protonated...

    Dyari M. Mamad, Hazhar H. Rasul, ... Rebaz A. Omer in Doklady Physical Chemistry

    Article 01 August 2023
    

11. Quantum Chemical Study of the Production of 1-Vinyladamantane As a Result of Ionic Alkylation of Adamantane with Ethylene

    Abstract

    A multi-stage process is considered for the formation of vinyl adamantane via the ionic alkylation of adamantane with ethylene using aluminum...

    N. I. Baranov, E. I. Bagrii, ... A. L. Maksimov in Russian Journal of Physical Chemistry A

    Article Open access 20 May 2024
    

12. Quantum Chemical Calculation of Donor–Acceptor Coupling for Charge Transfer in DNA

    The electronic coupling V da is the parameter which determines most...

    Notker Rösch, Alexander A. Voityuk in Long-Range Charge Transfer in DNA II

    Chapter
    

13. Molecular Switches of the LD-CISSS Type Based on Ni(II) Azomethine Bis-Chelate Complexes. Quantum Chemical Modeling

    Abstract

    (DFT/B3LYP/6-311++G(d,p)) calculations were performed to study Ni(II) azomethine bis - chelates with photoactive moieties (imidazole and...

    N. N. Kharabayev, A. G. Starikov, V. I. Minkin in Russian Journal of Coordination Chemistry

    Article 24 August 2023

14. New frontiers of quantum computing in chemical engineering

    Quantum computing (QC) has the potential to strongly impact various sectors like finance, healthcare, communication, and technology by driving...

    Akshay Ajagekar, Fengqi You in Korean Journal of Chemical Engineering

    Article 01 February 2022

15. Cyclometallated Ruthenium Complex with 3,3',5,5'-Tetramethyl-1,1'-biphenyl-4,4'-bipyrazole and 2,2'-Dicarboxybipyridine: Synthesis, Optical Properties, and Quantum Chemical Modeling

    Abstract

    New complex [RuL(Dmdcbp) ₂ ]PF ₆ ( I ) is synthesized by the consecutive reactions of [Ru- p -cymene] ₂ Cl ₄ with...

    M. A. Lavrova, A. M. Lunev, ... Yu. A. Belousov in Russian Journal of Coordination Chemistry

    Article Open access 20 June 2022
    

16. Quantum Chemical Investigations of the Mechanisms of Carbo- and Heterocycles Assemblies Based on Acetylenes Reactions in Superbasic Media

    Abstract

    The chemistry of acetylenes has gained significant development in the context of using superbasic media in organic synthesis. Studies of...

    N. M. Vitkovskaya, V. B. Orel, ... A. S. Bobkov in Russian Journal of Organic Chemistry

    Article Open access 01 October 2023
    

17. Decarbonylation and decarboxylation of propanoic acid on Pd₅₅ clusters: a quantum chemical modeling

    The reaction mechanisms of the decarbonylation and decarboxylation of propanoic acid on icosahedral and cuboctahedral clusters Pd ₅₅ were modeled in...

    R. S. Shamsiev in Russian Chemical Bulletin

    Article 01 September 2022

18. Quantum-chemical study of organic reactions mechanisms

    The interaction of 1,3-propanedithiolate with propargyl chloride leads to the formation of a mixture of products. After completion of the reaction...

    Elena A. Chirkina, Valentina A. Grabelnykh, ... Igor B. Rozentsveig in Structural Chemistry

    Article 13 July 2023
    

19. Routes of Conversion of 2,2-Di-(4-nitrophenyl)-1,1,1-trichloroethane into 4,4′-Dinitrobenzophenone via the Interaction with Nitrite Ion: Quantum Chemical Approach

    Abstract

    Quantum-chemical simulations of the transformation of 2,2-di(nitrophenyl)-1,1,1-trichloroethane into 4,4′-dinitrobenzophenone during the...

    E. A. Guzov, V. N. Kazin in Russian Journal of General Chemistry

    Article 01 November 2023

20. Status report on the quantum chemical cluster approach for modeling enzyme reactions

    Fahmi Himo, Sam P. de Visser in Communications Chemistry

    Article Open access 08 March 2022