Original Research
Accepted on 19 Nov 2025
Entropy Comparison of Benzothiadiazole-Based Covalent-Organic Frameworks
in Theoretical and Computational Chemistry
Frontiers in Chemistry
Type at least 3 characters
517 articles
Original Research
Published on 17 Nov 2025
Synthesis, structural characterization, spectroscopic analyses, DFT-modeling, and RDG-NCI assessment of 4-dimethylaminopyridinium dihydrogen monophosphate
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1701702
- 626 views
Original Research
Accepted on 03 Nov 2025
Deep Learning-Guided Discovery of Selective JAK2-JH2 Allosteric Inhibitors: Integration of MLP Predictive Modeling, BREED-Based Library Design, and Computational Validation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
- 280 views
Original Research
Accepted on 31 Oct 2025
Wrinkled Janus SMoSe–XS2 (X = Mo, W) Heterostructures: Coupling Mechanical Flexibility with Enhanced HER
in Theoretical and Computational Chemistry
Frontiers in Chemistry
- 213 views
Original Research
Published on 31 Oct 2025
Catalytic hydrogenation of alkyne with planar tetracoordinate carbon in CAl3MgH2¯ system
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1672968
- 1,081 views
Original Research
Published on 29 Oct 2025
Topological insights into breast cancer drugs: a QSPR approach using resolving topological indices
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1710442
- 1,242 views
Original Research
Published on 28 Oct 2025
Quantitative structure–property relationship modeling and ranking of necrotizing fasciitis drugs via degree-based topological indices
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1668093
- 1,591 views
Original Research
Published on 27 Oct 2025
A rapid approach for discriminating Ganoderma species using attenuated total reflectance–Fourier transform infrared (ATR-FTIR) spectroscopy integrated with chemometric analysis and convolutional neural network (CNN)
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1655760
- 1,070 views
Original Research
Published on 15 Oct 2025
On computation of information entropy measures for certain fractal molecular architectures
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1677841
- 1,517 views
Original Research
Published on 02 Oct 2025
Computational insights into novel inhibitors: virtual screening of small molecules against human carbonic anhydrase II
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1627793
- 15,843 views
Original Research
Published on 19 Sep 2025
Integrated analysis of stem cell-related genes shared between type 2 diabetes mellitus and sepsis
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1666651
- 3,054 views
Correction
Published on 17 Sep 2025
Correction: Investigation of the mechanism of Xiaoyin Jiedu Yin in the treatment of psoriasis based on bioinformatics, machine learning
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1685169
- 2,216 views
Original Research
Published on 08 Sep 2025
Investigating the heavy metal (Hg, Cd, Pb, Cr, As) binding affinity and sensing capability of 2-((2-(hydroxymethyl)quinolin-8-yl)oxy)-N-(quinolin-8-yl)acetamide
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1665073
- 2,404 views
Original Research
Published on 04 Sep 2025
Sodium carbonate and sodium silicate promote the Ca-montmorillonite: the nucleation, stabilization and hydrophilicity mechanisms
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1646971
- 2,115 views
Original Research
Published on 18 Aug 2025
QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1599715
- 5,091 views
Original Research
Published on 04 Aug 2025
Multifractal based topological characterization of perovskite crystal and predictive analysis on its physical properties
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1639522
- 1,670 views