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Theoretical and Computational Chemistry at PeerJ

Latest articles

Computational prediction of some properties of 3-substituted cyclooctynes and assessment of their synthetic accessibility via anionic vinyl bromide precursors
Patrick Bollwerk, Tate Hendrix, Peter Ivester, Sarah N. Lynch, Gregory Maddox, Charles McCloy, Reagan Meeks, Ben Mintz, William L. Moore, Hailey M. Reddersen, Chloe Scholl, Abigail Simpson, Jacob D. Sylvie, Victoria N. Teague, Isabella K. Toole, Noah L. Wilkes, Gary W. Breton
Beyond predefined ligand libraries: a genetic algorithm approach for de novo discovery of catalysts for the Suzuki coupling reactions
Julius Seumer, Jan H. Jensen
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Comparing effects of attractive interactions in crowded systems: nonspecific, hydrophobic, and hydrogen bond interactions
Saman Bazmi, Stefan Wallin
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

Widely read

The SIR dynamic model of infectious disease transmission and its analogy with chemical kinetics
Cory M. Simon
10,299 views · 3,338 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
3,838 views · 6,113 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
4,860 views · 1,495 downloads
Chemical space exploration: how genetic algorithms find the needle in the haystack
Emilie S. Henault, Maria H. Rasmussen, Jan H. Jensen
4,257 views · 1,640 downloads
Using a genetic algorithm to find molecules with good docking scores
Casper Steinmann, Jan H. Jensen
4,254 views · 1,519 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

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
19 citations · 4,860 views · 1,495 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
15 citations · 3,838 views · 6,113 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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