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
- 5,523 views
- 6 citations
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526 articles
articles
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
- 3,433 views
- 5 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
- 2,442 views
- 4 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
- 3,977 views
- 8 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
- 5,302 views
- 18 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
- 3,105 views
- 10 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
- 9,709 views
- 27 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
- 3,192 views
- 12 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
- 3,505 views
- 12 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
- 8,448 views
- 16 citations
Original Research
Published on 13 Jun 2022
Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.906674
- 9,719 views
- 18 citations
Original Research
Published on 08 Jun 2022
Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.852893
- 18,516 views
- 59 citations
![The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study](https://www.frontiersin.org/files/myhome article library/884105/884105_Thumb_400.jpg)
Original Research
Published on 02 Jun 2022
The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.884105
- 3,100 views
- 10 citations
Editorial
Published on 31 May 2022
Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.941269
- 2,139 views
- 4 citations
Original Research
Published on 26 May 2022
Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.866585
- 11,431 views
- 36 citations
Original Research
Published on 18 May 2022
Development of Simple and Accurate in Silico Ligand-Based Models for Predicting ABCG2 Inhibition
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.863146
- 3,113 views
- 3 citations
Original Research
Published on 12 May 2022
Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.921695
- 3,573 views
- 1 citation
Original Research
Published on 19 Apr 2022
Electronic, Magnetic, and Optical Performances of Non-Metals Doped Silicon Carbide
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.898174
- 4,189 views
- 42 citations
Original Research
Published on 14 Apr 2022
Chemical Reactivity and Optical and Pharmacokinetics Studies of 14 Multikinase Inhibitors and Their Docking Interactions Toward ACK1 for Precision Oncology
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.843642
- 3,119 views
- 11 citations
Original Research
Published on 14 Apr 2022
Recombinant Antibody-Based and Computer-Aided Comprehensive Analysis of Antibody’s Equivalent Recognition Mechanism of Alternariol and Alternariol Monomethyl Ether
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.871659
- 2,528 views
Original Research
Published on 07 Apr 2022
First-Principles Calculations of Two-Dimensional CdO/HfS2 Van der Waals Heterostructure: Direct Z-Scheme Photocatalytic Water Splitting
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.879402
- 4,097 views
- 20 citations
Original Research
Published on 07 Apr 2022
Reassessing the Role of σ Holes in Noncovalent Interactions: It is Pauli Repulsion that Counts
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.858946
- 3,553 views
- 10 citations
Original Research
Published on 25 Mar 2022
A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.852196
- 4,868 views
- 3 citations
Original Research
Published on 24 Mar 2022
The Dual Descriptor Reveals the Janus–Faced Behaviour of Diiodine
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.869110
- 2,976 views
- 6 citations