Original Research
Accepted on 24 Dec 2024
Computational Measures of Irregularity Molecular Descriptors of Octahedral and Icosahedral Networks
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1485184
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472 articles
Articles
Original Research
Published on 20 Dec 2024
A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1511678
- 234 views
Original Research
Published on 19 Dec 2024
New reverse sum Revan indices for physicochemical and pharmacokinetic properties of anti-filovirus drugs
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1486933
- 244 views
Original Research
Accepted on 16 Dec 2024
Expected value of topological descriptors for possible kink chains of type 2 ⊤ 2
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1517892
Original Research
Published on 16 Dec 2024
Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1486175
- 162 views
Original Research
Published on 11 Dec 2024
Electronic structure of metal oxide dications with ammonia ligands and their reactivity towards the selective conversion of methane to methanol
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1508515
- 228 views
Original Research
Accepted on 10 Dec 2024
Therapeutic Potential of Curcuma longa Against Monkeypox: Antioxidant, Antiinflammatory, and Computational Insights
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1509913
Original Research
Published on 05 Dec 2024
Incorporation of charge discreteness and ion correlations into lattice models of ionic liquids
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1502840
- 352 views
Original Research
Published on 29 Nov 2024
Prostruc: an open-source tool for 3D structure prediction using homology modeling
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1509407
- 915 views
Original Research
Published on 28 Nov 2024
Phytochemical profiling and in silico evaluation of Artemisia absinthium compounds targeting Leishmania N-myristoyltransferase: molecular docking, drug-likeness, and toxicity analyses
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1508603
- 522 views
Original Research
Published on 25 Nov 2024
Computational modeling of cyclotides as antimicrobial agents against Neisseria gonorrhoeae PorB porin protein: integration of docking, immune, and molecular dynamics simulations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1493165
- 700 views
Original Research
Published on 25 Nov 2024
Screening, optimization, and ADMET evaluation of HCJ007 for pancreatic cancer treatment through active learning and dynamics simulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1482758
- 391 views
Original Research
Published on 06 Nov 2024
Molecular properties of a triazole–Ce(III) complex with antioxidant activity: structure, spectroscopy, and relationships with related derivatives. Influence of the ligands in the complex
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1450106
- 378 views
Original Research
Published on 31 Oct 2024
Predicting the solubility of CO2 and N2 in ionic liquids based on COSMO-RS and machine learning
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1480468
- 748 views
Review
Published on 11 Oct 2024
Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1468434
- 674 views
Mini Review
Published on 09 Oct 2024
How to simulate dissociative chemisorption of methane on metal surfaces
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1481235
- 467 views