Original Research
Published on 24 Feb 2023
Anti-Kekulé number of the {(3, 4), 4}-fullerene*
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1132587
- 1,908 views
- 2 citations
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468 articles
Articles
Original Research
Published on 23 Feb 2023
Computational exploration of molecular flexibility and interaction of meropenem analogs with the active site of oxacillinase-23 in Acinetobacter baumannii
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1090630
- 2,889 views
- 2 citations
Editorial
Published on 23 Feb 2023
Editorial: Fragment-based electronic structure methods for solids
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1165201
- 1,102 views
Original Research
Published on 16 Feb 2023
Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1143951
- 1,605 views
- 4 citations
Original Research
Published on 16 Feb 2023
The location of the chemical bond. Application of long covalent bond theory to the structure of silica
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1123322
- 3,457 views
- 3 citations
Perspective
Published on 13 Feb 2023
Assessing a computational pipeline to identify binding motifs to the α2β1 integrin
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1107400
- 2,401 views
Original Research
Published on 10 Feb 2023
Mining the Protein Data Bank to inspire fragment library design
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1089714
- 4,785 views
- 1 citation
Original Research
Published on 08 Feb 2023
May the force be with you: The role of hyper-mechanostability of the bone sialoprotein binding protein during early stages of Staphylococci infections
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1107427
- 2,703 views
- 9 citations
Original Research
Published on 26 Jan 2023
Effect of void-carbon on blue-shifted luminescence in TADF molecules by theoretical simulations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1094574
- 2,156 views
- 1 citation
Original Research
Published on 25 Jan 2023
The coexistence region in the Van der Waals fluid and the liquid-liquid phase transitions
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1106599
- 2,171 views
- 1 citation
Original Research
Published on 24 Jan 2023
Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1122880
- 2,121 views
- 7 citations
Original Research
Published on 20 Jan 2023
The effect of Er3+ concentration on the kinetics of multiband upconversion in NaYF4:Yb/Er microcrystals
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1097250
- 2,234 views
- 2 citations
Perspective
Published on 18 Jan 2023
Molecular dynamics simulation of an entire cell
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1106495
- 27,531 views
- 69 citations
Original Research
Published on 17 Jan 2023
Influence of ionic conditions on knotting in a coarse-grained model for DNA
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1096014
- 2,706 views
- 3 citations
Original Research
Published on 12 Jan 2023
Modeling the molecular fingerprint of protein-lipid interactions of MLKL on complex bilayers
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1088058
- 4,201 views
- 6 citations
Original Research
Published on 10 Jan 2023
Generating a conformational landscape of ubiquitin chains at atomistic resolution by back-mapping based sampling
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1087963
- 2,403 views