Editorial
Published on 09 Jan 2023
Editorial: Photocatalysis and electrocatalysis for energy conversion
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1128243
- 2,995 views
- 6 citations
Type at least 3 characters
468 articles
Articles
Original Research
Published on 09 Jan 2023
Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1059593
- 1,679 views
- 1 citation
Original Research
Published on 09 Jan 2023
Thiophene and diaminobenzo- (1,2,5-thiadiazol)- based DAD-type near-infrared fluorescent probe for nitric oxide: A theoretical research
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.990979
- 1,861 views
- 5 citations
Original Research
Published on 09 Jan 2023
Assessment of host–guest molecular encapsulation of eugenol using β-cyclodextrin
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1061624
- 3,292 views
- 6 citations
Original Research
Published on 09 Jan 2023
Study on the molecular mechanism of anti-liver cancer effect of Evodiae fructus by network pharmacology and QSAR model
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1060500
- 3,828 views
- 8 citations
Original Research
Published on 04 Jan 2023
Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1067874
- 2,545 views
- 23 citations
Correction
Published on 20 Dec 2022
Corrigendum: Reaction mechanism of atomic layer deposition of zirconium oxide using zirconium precursors bearing amino ligands and water
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1118819
- 775 views
Original Research
Published on 15 Dec 2022
Nuclear quantum effects in fullerene–fullerene aggregation in water
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1072665
- 2,362 views
- 3 citations
Original Research
Published on 08 Dec 2022
Identification of potential inhibitors of omicron variant of SARS-Cov-2 RBD based virtual screening, MD simulation, and DFT
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1063374
- 2,664 views
- 1 citation
Original Research
Published on 25 Nov 2022
Fibroblast growth factor 2 is a druggable target against glioblastoma: A computational investigation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1071929
- 2,974 views
- 2 citations
Original Research
Published on 22 Nov 2022
Development of QSRR model for hydroxamic acids using PCA-GA-BP algorithm incorporated with molecular interaction-based features
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1056701
- 1,309 views
- 2 citations
Original Research
Published on 16 Nov 2022
Mechanistic insights into reductive deamination with hydrosilanes catalyzed by B(C6F5)3: A DFT study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1025135
- 2,011 views
Original Research
Published on 04 Nov 2022
Reaction mechanism of atomic layer deposition of zirconium oxide using zirconium precursors bearing amino ligands and water
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1035902
- 4,287 views
- 5 citations
Original Research
Published on 03 Nov 2022
Discovery of novel inhibitors targeting nematode chitinase CeCht1: Virtual screening, biological evaluation, and molecular dynamics simulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1021295
- 2,720 views
- 4 citations
Original Research
Published on 31 Oct 2022
Identification and characterization of alternative sites and molecular probes for SARS-CoV-2 target proteins
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1017394
- 2,134 views
Original Research
Published on 31 Oct 2022
High-resolution flexible X-ray luminescence imaging enabled by eco-friendly CuI scintillators
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1052574
- 2,077 views