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1. Basics of Quantum Chemical Calculation

   The terms in the energy level diagram used in the Quantum Chemical Calculation/DFT calculation are explained based on the example of the ethane...

   Tatsuo Takada, Hanwen Ren, ... Qingmin Li in Electric Charge Accumulation in Dielectrics: Measurement and Analysis

   Chapter 2022
   

2. 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
   

3. 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
   

4. Raman spectroscopy and quantum chemical calculation on YCl₃-KCl molten salt system

   The knowledge on the ionic structure of YCl ₃ -KCl molten system is of guiding significance for the practical production of yttrium metals and yttrium...

   Can Xu, **an-Wei Hu, ... Zhao-Wen Wang in Rare Metals

   Article 28 September 2023
   

5. 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
   

6. 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
   

7. Analysis Examples by Quantum Chemical Calculation

   Figure 14.1a, b show the Q(t) data when a DC electric field ranging from E = 10 kV/mm to 100 kV/mm is applied to a low-density polyethylene (LDPE)...

   Tatsuo Takada, Hanwen Ren, ... Qingmin Li in Electric Charge Accumulation in Dielectrics: Measurement and Analysis

   Chapter 2022
   

8. Application Examples of Quantum Chemical Calculation

   The formation of trap sites of cross-linked polyethylene (XLPE) is observed. The XLPE molecules are created by cross-linking multiple linear and...

   Tatsuo Takada, Hanwen Ren, ... Qingmin Li in Electric Charge Accumulation in Dielectrics: Measurement and Analysis

   Chapter 2022
   

9. Nanoscale chemical reaction exploration with a quantum magnifying glass

   Nanoscopic systems exhibit diverse molecular substructures by which they facilitate specific functions. Theoretical models of them, which aim at...

   Katja-Sophia Csizi, Miguel Steiner, Markus Reiher in Nature Communications

   Article Open access 22 June 2024
   

10. 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
    

11. 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
    

12. Many-body chemical reactions in a quantum degenerate gas

    Chemical reactions in the quantum degenerate regime are described by the mixing of matter-wave fields. In many-body reactions involving bosonic...

    Zhendong Zhang, Shu Nagata, ... Cheng Chin in Nature Physics

    Article 24 July 2023
    

13. 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
    

14. How Chemical Is Quantum Chemistry?

    This chapter is an exploration of the applicability of quantum chemistry to central aspects of chemical knowledge like the concept of chemical bond...

    Klaus Ruthenberg in Philosophical Perspectives in Quantum Chemistry

    Chapter 2022
    

15. Problems of Choosing a Basis Set for Quantum-Chemical Modeling of Samarium-Containing Model Systems

    Abstract —The main problems that appear in the quantum-chemical modeling of complex lanthanide (Ln) ions are considered. The main difficulty is the...

    Yu. V. Stulov in Russian Metallurgy (Metally)

    Article 01 February 2023
    

16. Quantum-Chemical Simulation of High-Energy Azoxy Compounds

    The paper presents a study of the thermochemical properties of a series of substances containing an azoxy group associated with a trinitromethyl...

    Vadim Volokhov, Ivan Akostelov, ... David Lempert in Parallel Computational Technologies

    Conference paper 2023
    

17. A Quantum-Chemical Bonding Database for Solid-State Materials

    An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus...

    Aakash Ashok Naik, Christina Ertural, ... Janine George in Scientific Data

    Article Open access 11 September 2023
    

18. Quantum dynamical effects of vibrational strong coupling in chemical reactivity

    Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where...

    Lachlan P. Lindoy, Arkajit Mandal, David R. Reichman in Nature Communications

    Article Open access 12 May 2023
    

19. 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
    

20. 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