Review
Published on 18 Dec 2023
Multi-and many-objective optimization: present and future in de novo drug design
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1288626
- 1,588 views
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442 articles
Articles
Original Research
Published on 15 Dec 2023
Investigations on the structural and optoelectronic characteristics of cadmium-substituted zinc selenide semiconductors
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1299013
- 872 views
Original Research
Published on 29 Nov 2023
In silico studies on cytotoxicity and antitumoral activity of acetogenins from Annona muricata L
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1316779
- 1,730 views
Original Research
Published on 28 Nov 2023
Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1305362
- 902 views
Original Research
Published on 27 Nov 2023
Docking and MM study of non-structural protein (NS5) of Japanese Encephalitis Virus (JEV) with some derivatives of adenosyl
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1258764
- 969 views
Original Research
Published on 20 Nov 2023
Generation of an accurate CCSD(T)/CBS data set and assessment of DFT methods for the binding strengths of group I metal–nucleic acid complexes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2023.1296787
- 955 views
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
- 971 views
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
- 763 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
- 844 views
- 1 citation
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
- 539 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
- 619 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
- 1,077 views
- 1 citation
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
- 1,200 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
- 1,779 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
- 1,711 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
- 2,236 views