Original Research
Published on 16 Aug 2023
Hormonal computing: a conceptual approach
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1232949
- 6,459 views
- 3 citations
Type at least 3 characters
408 articles
articles
Original Research
Published on 15 Aug 2023
FP-MAP: an extensive library of fingerprint-based molecular activity prediction tools
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1239467
- 3,801 views
- 5 citations
Correction
Published on 15 Aug 2023
Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1256510
- 2,189 views
Original Research
Published on 27 Jul 2023
Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1232425
- 2,749 views
Original Research
Published on 05 Jul 2023
Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide–oxalic acid (form I) salt by using experimental and theoretical approaches
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1203278
- 5,888 views
- 5 citations
Original Research
Published on 22 Jun 2023
RNA-protein complexes and force field polarizability
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1217506
- 9,031 views
- 10 citations
Correction
Published on 20 Jun 2023
Corrigendum: OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1239854
- 3,112 views
Original Research
Published on 20 Jun 2023
Antioxidant activity of lidocaine, bupivacaine, and ropivacaine in aqueous and lipophilic environments: an experimental and computational study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1208843
- 6,412 views
- 9 citations
Original Research
Published on 14 Jun 2023
Coupled cluster theory on modern heterogeneous supercomputers
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1154526
- 4,956 views
- 6 citations
Original Research
Published on 26 May 2023
OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1156891
- 3,370 views
- 1 citation
Original Research
Published on 17 May 2023
Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1195209
- 6,355 views
- 3 citations
Original Research
Published on 09 May 2023
Analysis of aptamer-target binding and molecular mechanisms by thermofluorimetric analysis and molecular dynamics simulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1144347
- 9,767 views
- 29 citations
Review
Published on 04 May 2023
Recent progress in experimental studies on the catalytic mechanism of cytochrome c oxidase
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1108190
- 4,234 views
- 17 citations
Original Research
Published on 19 Apr 2023
Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1152500
- 14,450 views
- 47 citations
Original Research
Published on 13 Apr 2023
Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1145974
- 16,205 views
- 79 citations
Editorial
Published on 11 Apr 2023
Editorial: Recent advances in computational modelling of biomolecular complexes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1200409
- 2,970 views
- 2 citations
Original Research
Published on 20 Mar 2023
Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1144189
- 5,434 views
- 11 citations
Original Research
Published on 10 Mar 2023
Engineering the catalytic properties of CeO2 catalyst in HCl-assisted propane dehydrogenation by effective doping: A first-principles-based microkinetic simulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1133865
- 3,054 views
- 4 citations
Original Research
Published on 09 Mar 2023
Storage and diffusion of CO2 in covalent organic frameworks—A neural network-based molecular dynamics simulation approach
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1100210
- 3,236 views
- 10 citations
Original Research
Published on 03 Mar 2023
PVD growth of spiral pyramid-shaped WS2 on SiO2/Si driven by screw dislocations
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1132567
- 4,869 views
- 8 citations
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
- 2,472 views
- 3 citations
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
- 4,114 views
- 4 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
- 1,721 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
- 2,914 views
- 8 citations