Original Research
Accepted on 06 Feb 2026
Computational machine learning analysis and validation for estimation of viscosity of ionic liquids versus temperature and composition
in Theoretical and Computational Chemistry
Frontiers in Chemistry
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525 articles
articles
Original Research
Published on 30 Jan 2026
The three-dimensional structure of a proton-pumping pathway, the H-pathway, is evolutionarily conserved in all three families of cytochrome c oxidase
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1645343
- 586 views
Original Research
Accepted on 29 Jan 2026
Machine Learning Approach to Topological Graph Descriptors of Graphene Nanoribbons
in Theoretical and Computational Chemistry
Frontiers in Chemistry
- 193 views
Original Research
Accepted on 19 Jan 2026
Novel Roman Domination-Based Graph Energies for QSPR Analysis of Neuroprotective Herbal Compounds in Alzheimer's Disease Treatment
in Theoretical and Computational Chemistry
Frontiers in Chemistry
- 287 views
Original Research
Published on 13 Jan 2026
Catalytic hydrogenation of acetone to isopropyl alcohol with CAl3MgH2¯ containing planar tetracoordinate carbon
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1750798
- 931 views
Original Research
Published on 08 Jan 2026
Investigation on the fluorescence detection mechanism of NIR fluorescent probes based on intramolecular spiro cyclization
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1756681
- 1,098 views
Original Research
Accepted on 06 Jan 2026
Structure-Efficiency Relationship of Access Group Antibiotics via SK Chromatic Descriptors
in Theoretical and Computational Chemistry
Frontiers in Chemistry
- 197 views
Original Research
Published on 06 Jan 2026
Entangled fingerprints for quantum-encoded chemoinformatics: quantum circuits for molecular similarity in the noisy era
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1707409
- 1,047 views
Original Research
Published on 02 Jan 2026
Entropy comparison of benzothiadiazole-based covalent-organic frameworks
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1704165
- 902 views
Original Research
Published on 19 Dec 2025
Wrinkled Janus SMoSe–XS2 (X = Mo, W) heterostructures: coupling mechanical flexibility with enhanced HER
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1720281
- 1,117 views
Original Research
Published on 01 Dec 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
doi 10.3389/fchem.2025.1646784
- 1,675 views
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
- 1,342 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
- 1,559 views
- 1 citation
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
- 1,908 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
- 2,109 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
- 1,642 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
- 1,991 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
- 16,419 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
- 3,730 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
- 2,440 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
- 3,262 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
- 2,545 views
- 1 citation
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
- 5,645 views
- 1 citation
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
- 1,990 views