Original Research
Published on 10 Nov 2023
When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrin
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1259016
- 1,787 views
- 2 citations
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468 articles
Articles
Original Research
Published on 09 Nov 2023
Exploration of violet-to-blue thermally activated delayed fluorescence emitters based on “CH/N” and “H/CN” substitutions at diphenylsulphone acceptor. A DFT study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1279355
- 1,211 views
Editorial
Published on 09 Nov 2023
Editorial: Approaching human intelligence through chemical systems: development of unconventional chemical artificial intelligence
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1332647
- 1,147 views
- 2 citations
Original Research
Published on 02 Nov 2023
Experimental study on flow resistance characteristics of the uniform steam injection outflow control device
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1276691
- 767 views
Original Research
Published on 01 Nov 2023
Theoretical and computational study of benzenium and toluenium isomers
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1253599
- 920 views
Original Research
Published on 25 Oct 2023
First-principles study of Li-doped planar g-C3N5 as reversible H2 storage material
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1301690
- 1,636 views
- 4 citations
Original Research
Published on 24 Oct 2023
Exploring the disruption of SARS-CoV-2 RBD binding to hACE2
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1276760
- 1,924 views
Original Research
Published on 12 Oct 2023
Layer-dependent excellent thermoelectric materials: from monolayer to trilayer tellurium based on DFT calculation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1295589
- 2,197 views
Original Research
Published on 03 Oct 2023
The influence of substituents in governing the strength of the P–X bonds of substituted halophosphines R1R2P–X (X = F and Cl)
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1283418
- 1,992 views
Original Research
Published on 29 Sep 2023
Albertson (Alb) spectral radii and Albertson (Alb) energies of graph operation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1267291
- 2,671 views
Original Research
Published on 21 Sep 2023
Can a single ammonia and water molecule enhance the formation of methanimine under tropospheric conditions?: kinetics of •CH2NH2 + O2 (+NH3/H2O)
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1243235
- 2,218 views
- 4 citations
Original Research
Published on 20 Sep 2023
Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-scheme
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1278370
- 2,148 views
- 2 citations
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
- 3,480 views
- 3 citations
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
- 2,405 views
- 4 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
- 1,577 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
- 1,766 views