Original Research
Published on 25 Aug 2022
Large and stable: actin aster networks formed via entropic forces
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.899478
- 1,882 views
- 1 citation
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468 articles
Articles
Original Research
Published on 25 Aug 2022
A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1003027
- 1,806 views
- 1 citation
Review
Published on 19 Aug 2022
Perspective: Morphology and ion transport in ion-containing polymers from multiscale modeling and simulations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.981508
- 5,137 views
- 7 citations
Original Research
Published on 05 Aug 2022
Design of new hole transport materials based on triphenylamine derivatives using different π-linkers for the application in perovskite solar cells. A theoretical study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.907556
- 3,556 views
- 8 citations
Original Research
Published on 25 Jul 2022
The First-Principles Study of External Strain Tuning the Electronic and Optical Properties of the 2D MoTe2/PtS2 van der Waals Heterostructure
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.934048
- 1,981 views
- 10 citations
Original Research
Published on 22 Jul 2022
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.929464
- 3,404 views
- 18 citations
Review
Published on 22 Jul 2022
Recent Advances in Cartesian-Grid DFT in Atoms and Molecules
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.926916
- 2,621 views
- 1 citation
Editorial
Published on 18 Jul 2022
Editorial: Computer-aided drug design: Drug discovery, computational modelling, and artificial intelligence
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.968687
- 2,007 views
- 2 citations
Original Research
Published on 15 Jul 2022
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.951144
- 1,397 views
- 2 citations
Original Research
Published on 14 Jul 2022
Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.920661
- 2,510 views
- 4 citations
Original Research
Published on 13 Jul 2022
SApredictor: An Expert System for Screening Chemicals Against Structural Alerts
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.916614
- 2,860 views
- 12 citations
Original Research
Published on 07 Jul 2022
Strain Effects on the Electronic and Optical Properties of Blue Phosphorene
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.951870
- 1,830 views
- 4 citations
Perspective
Published on 07 Jul 2022
Materials Discovery With Machine Learning and Knowledge Discovery
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.930369
- 5,945 views
- 12 citations
Original Research
Published on 30 Jun 2022
Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.943902
- 2,069 views
- 10 citations
Original Research
Published on 29 Jun 2022
Oriented External Electric Fields Regurating the Reaction Mechanism of CH4 Oxidation Catalyzed by Fe(IV)-Oxo-Corrolazine: Insight from Density Functional Calculations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.896944
- 1,936 views
- 9 citations
Original Research
Published on 23 Jun 2022
Molecular Modeling Study of the Genotoxicity of the Sudan I and Sudan II Azo Dyes and Their Metabolites
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.880782
- 3,847 views
- 5 citations