Exploring Chlorinated Solvents as Electrolytes for Lithium Metal Batteries: A DFT and MD Study.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27515
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 21
Results: 14
1
2
Evaluating Electronic Properties of Self‐Assembled Indium Phosphide Nanomaterials as High‐Efficient Solar Cell.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27513
- By:
- Publication type:
- Article
3
Dihydro‐1H‐Pyrazoles as Donor Blocks in Donor–Acceptor Chromophores for Electro‐Optics: A DFT Study of Hyperpolaizability and Electronic Excitations.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27511
- By:
- Publication type:
- Article
4
Generation of Database of Polymer Acceptors and Machine Learning‐Assisted Screening of Efficient Candidates.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27510
- By:
- Publication type:
- Article
5
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.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27509
- By:
- Publication type:
- Article
6
First‐Principles Calculation of SnSe<sub>2</sub> Material as Anode Material of Zinc Ion Battery.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27508
- By:
- Publication type:
- Article
7
Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27506
- By:
- Publication type:
- Article
8
Phenol Photostatic Spectra and Quantum‐Classical Photodynamic Deprotonation.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27504
- By:
- Publication type:
- Article
9
Revealing the Response of Structure and Decomposition Behaviors of 1, 1′‐Azobis‐1, 2, 3‐Triazole to Pressure: A Theoretical Study.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27502
- By:
- Publication type:
- Article
10
Unveiling the Performance of SCAN Functional for Studying the Hydrated Ion in Solution: A Hybrid Forces Molecular Dynamics Study of La<sup>3+</sup> Hydration.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27499
- By:
- Publication type:
- Article
11
Shannon Wavelet‐Based Approximation Scheme for Information Entropy Integrals in Confined Domain.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27496
- By:
- Publication type:
- Article
12
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.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27495
- By:
- Publication type:
- Article
13
Investigating the Optoelectronic Properties of 2‐D and 3‐D CaTi<sub>1−x</sub>Cu<sub>x</sub>O<sub>3</sub> as a Phosphor Materials: A Density Functional Theory Approach.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27486
- By:
- Publication type:
- Article
14
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 21, p. 1, doi. 10.1002/qua.27170
- Publication type:
- Article