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1. 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
   

2. Study on Gas Chromatography Retention Time Variation of Acetic Acid Combined with Quantum Chemical Calculation

   Chromatography is a separation method that utilizes differences in intermolecular interactions of the sample components with the mobile and...

   Mu Ren, Ao Rigele, ... Narmandakh Purev in Chromatographia

   Article 14 November 2022
   

3. Quantum Chemical Topology: on Bonds and Potentials

   In this essay-like review two different aspects of the “Quantum Chemical Topology” (QCT) approach are critically discussed at great length. One is...

   Paul L. A. Popelier in Intermolecular Forces and Clusters I

   Chapter
   

4. Quantum Chemical Calculation on the Decomposition Mechanism of Na₃AlF₆

   Abstract

   Quantum chemical calculation was performed to study the decomposition mechanism and the optimized structure of Na ₃ AlF ₆ at the density...

   Yifan Zhang, **anwei Hu, ... Zhaowen Wang in Russian Journal of Physical Chemistry A

   Article 25 May 2022
   

5. Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations

   Context

   By using the DFT theory, the orbital energies of twenty-five ionic liquids were estimated. To comprehend their molecular stability and...

   Anantharaj Ramalingam, Vivek Mariappan Santhi in Journal of Molecular Modeling

   Article 23 May 2024
   

6. Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics

   Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may...

   Mingyu Kang, Hanggai Nuomin, ... Kenneth R. Brown in Nature Reviews Chemistry

   Article 19 April 2024
   

7. Quantum-Chemical Calculations of the Enthalpy of Formation for 5/6/5 Tricyclic Tetrazine Derivatives Annelated with Nitrotriazoles

   Abstract

   This paper presents the study of the calculated physicochemical properties of new high-energy 5/6/5 tricyclic structures, which are 1,2,3,4-...

   V. M. Volokhov, V. V. Parakhin, ... T. S. Zyubina in Russian Journal of Physical Chemistry B

   Article 01 February 2024
   

8. QuanDB: a quantum chemical property database towards enhancing 3D molecular representation learning

   Previous studies have shown that the three-dimensional (3D) geometric and electronic structure of molecules play a crucial role in determining their...

   Zhijiang Yang, Tengxin Huang, ... Junhua **ao in Journal of Cheminformatics

   Article Open access 29 April 2024
   

9. 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

10. Role of the weak noncovalent interactions in the stability of the aggregated protonated dopamine in the aqueous solution: spectroscopic and quantum chemical calculation studies

    Abstract

    The conformational state and noncovalent interaction of protonated dopamine (p-dopamine) play an important role in its key and lock binding...

    Abhinanda Chowdhury, Prashant Chandra Singh in Journal of Chemical Sciences

    Article 05 February 2022
    

11. Quantum-Chemical Study of Formation of Alkyl- and Alkenyladamantanes by Ionic Alkylation with Olefins

    Abstract

    The thermodynamic parameters of formation reactions (total energy at 0 K, enthalpy, and Gibbs free energy at a temperature of 298.15 K and a...

    N. I. Baranov, E. I. Bagrii, ... A. L. Maksimov in Kinetics and Catalysis

    Article 01 April 2024
    

12. Study on Decomposition Mechanism of K₃AlF₆ by Quantum Chemical Calculations

    Abstract

    The decomposition mechanism of K ₃ AlF ₆ was investigated by quantum chemical calculation based on density functional theory (DFT). In order to...

    Yifan Zhang, **anwei Hu, ... Zhaowen Wang in Russian Journal of Physical Chemistry A

    Article 01 May 2023
    

13. 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
    

14. An azo coupling of berberine derivatives: an experimental and quantum-chemical study

    The possibility of synthesizing 12-(aryldiazo)berberrubines was demonstrated experimentally and by quantum-chemical calculations based on the Density...

    Andrey A. Popov, Angelina N. Dryapak, ... Tatiana I. Tverdokhlebova in Chemistry of Heterocyclic Compounds

    Article 01 August 2023
    

15. Corrosion inhibition behavior of 2-(4-methoxyphenyl)-benzothiazole on mild steel corrosion through design of experiments approach, quantum chemical calculations and molecular dynamics simulation

    In this research, corrosion inhibition of 2-(4-methoxyphenyl)-benzothiazole as a novel inhibitor was considered by electrochemical impedance...

    Marzie Afzalkhah, Saeed Masoum, ... Hossein Naeimi in Journal of the Iranian Chemical Society

    Article 17 April 2024
    

16. Mechanism of One-Pot Stereoselective Assembly of Spiroketal Derivatives from Cyclohexanone and Phenylacetylene in KOH/DMSO: a Quantum Chemical Study

    Abstract

    The formation mechanisms of 15-[(Z)-phenylmethylidene]-7,14-dioxadispiro[5.1.5.2]pentadecane and the competitive formation of unsaturated...

    V. B. Orel, A. A. Manzhueva in Russian Journal of Physical Chemistry B

    Article 01 August 2023
    

17. 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

18. 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
    

19. Experimental and Quantum Chemical Investigation of Corrosion Inhibitive Action of Sertraline on Mild Steel in Acidic Medium

    An anti-depressant drug, Sertraline (SRT) in stereoisomeric form cis-(1S,4S)-SRT is examined for its corrosion inhibitive action on mild steel (MS)...

    Rajni Narang, Priya Vashishth, ... Bindu Mangla in Chemistry Africa

    Article 17 January 2024
    

20. Investigation of Potential Energy Surfaces of Reaction Systems Containing Ethylene, Hydrogen, and Oxygen Atoms by Quantum Chemical Calculations

    Abstract

    In order to study the potential energy surfaces (PESs) of systems containing ethylene, hydrogen, and oxygen atoms, quantum chemical...

    A. H. Davtyan, Z. O. Manukyan, ... V. S. Arutyunov in Russian Journal of Physical Chemistry B

    Article 01 April 2023