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Theoretical and Computational Chemistry at PeerJ

Latest articles

Beyond predefined ligand libraries: a genetic algorithm approach for de novo discovery of catalysts for the Suzuki coupling reactions
Julius Seumer, Jan H. Jensen
Unveiling causal relationship between non-covalent interactions and evaluated Young’s modulus within oligolignols-cellulose complexes
Pablo Lopez Albarran, Rafael Herrera-Bucio, Antonio Pizzi, Marco Gallo, Joel A. Sánchez-Badillo, Raymundo Hernandez-Esparza, Jorge Garza
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Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation
Magnus Strandgaard, Julius Seumer, Bardi Benediktsson, Arghya Bhowmik, Tejs Vegge, Jan H. Jensen
Comprehensive study of autoignition characteristics of propane
Muhammad Farhan

Widely read

The SIR dynamic model of infectious disease transmission and its analogy with chemical kinetics
Cory M. Simon
9,757 views · 3,256 downloads
New insights into the mechanism of Schiff base synthesis from aromatic amines in the absence of acid catalyst or polar solvents
Pedro J. Silva
3,525 views · 5,867 downloads
Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Jitnapa Sirirak, Narin Lawan, Marc W. Van der Kamp, Jeremy N. Harvey, Adrian J. Mulholland
4,672 views · 1,444 downloads
Chemical space exploration: how genetic algorithms find the needle in the haystack
Emilie S. Henault, Maria H. Rasmussen, Jan H. Jensen
4,132 views · 1,586 downloads
Using a genetic algorithm to find molecules with good docking scores
Casper Steinmann, Jan H. Jensen
4,074 views · 1,445 downloads

Editors' picks

Unveiling causal relationship between non-covalent interactions and evaluated Young’s modulus within oligolignols-cellulose complexes
Pablo Lopez Albarran, Rafael Herrera-Bucio, Antonio Pizzi, Marco Gallo, Joel A. Sánchez-Badillo, Raymundo Hernandez-Esparza, Jorge Garza
Comparing effects of attractive interactions in crowded systems: nonspecific, hydrophobic, and hydrogen bond interactions
Saman Bazmi, Stefan Wallin

Recently cited

Using a genetic algorithm to find molecules with good docking scores
Casper Steinmann, Jan H. Jensen
17 citations · 4,074 views · 1,445 downloads
Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay
Carlos J. Cortés-García, Luis Chacón-García, Jorge Emmanuel Mejía-Benavides, Erik Díaz-Cervantes
17 citations · 3,431 views · 1,354 downloads
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This Theoretical and Computational Chemistry Overlay is a subset of the peer-reviewed articles found in PeerJ Inorganic Chemistry, PeerJ Organic Chemistry, PeerJ Physical Chemistry .

Subject pages or "Overlays" are like filtered subject journals helping you discover your community within the wider multi-disciplinary PeerJ venues.

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