International Journal of Quantum Chemistry – School of Chemistry

International Journal of Quantum Chemistry

Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By nRoman Ishchenko, nVladimir Shelkovnikovn, 3 days ago

International Journal of Quantum Chemistry

Exploring Chlorinated Solvents as Electrolytes for Lithium Metal Batteries: A DFT and MD Study

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By nZhe Li, nJingwei Zhang, nWeiwei Xie, nQing Zhaon, 3 days ago

International Journal of Quantum Chemistry

Evaluating Electronic Properties of Self‐Assembled Indium Phosphide Nanomaterials as High‐Efficient Solar Cell

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By nRun‐Ning Zhao, nHua Jin, nFan Lin, nJu‐Guang Hann, 5 days ago

International Journal of Quantum Chemistry

Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By nMudassir Hussain Tahir, nNaeem‐Ul‐Haq Khan, nKhalid M. Elhindin, 1 week ago

International Journal of Quantum Chemistry

Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By nZhi‐Ming Guo, nXi Gang, nXian‐Zhen Jian, 1 week ago

International Journal of Quantum Chemistry

DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5‐Trimethyl‐1,3‐Dioxane‐5‐Carboxylic Acid as Potent Anti‐Cancer Agent

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By nJ. Senthil kumar, nN. Karthik, nS. Sumathi, nN. Siva Jyothi, nS. Saranya, nS. Jeyavijayann, 1 week ago

International Journal of Quantum Chemistry

Shannon Wavelet‐Based Approximation Scheme for Information Entropy Integrals in Confined Domain

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By nSayan Banikn, 1 weekOctober 28, 2024 ago

International Journal of Quantum Chemistry

First‐Principles Calculation of SnSe2 Material as Anode Material of Zinc Ion Battery

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By nEnsong Zhong, nWenbo Liun, 1 week ago

International Journal of Quantum Chemistry

Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By , 2 weeks ago

International Journal of Quantum Chemistry

Computational Exploration of the Impact of Low‐Spin and High‐Spin Ground State on the Chelating Ability of Dimethylglyoxime Ligand on Dihalo Transition Metal: A QTAIM, EDA, and CDA Analysis

International Journal of Quantum Chemistry, Volume 124, Issue 21, November 5, 2024.

By , 2 weeks ago