- Adrian L. Usler, Dennis Kemp, Alexander Bonkowski, Roger A. De Souza. A general expression for the statistical error in a diffusion coefficient obtained from a solid-state molecular-dynamics simulation. Journal of Computational Chemistry, 44(14):1347-1359, 2023.
- Thanachon Somnarin, Pacharaporn Krawmanee, Matthew Paul Gleeson, Duangkamol Gleeson. Computational investigation of the radical-mediated mechanism of formation of difluoro methyl oxindoles: Elucidation of the reaction selectivity and yields. Journal of Computational Chemistry, 44(5):670-676, February 2023.
- Gunnar Schmitz, Bastian Schnieder. Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets. Journal of Computational Chemistry, 44(6):732-744, March 2023.
- Sebastian Anila, Cherumuttathu H. Suresh. 5 sandwich and multi-decker sandwich complexes: A DFT prediction. Journal of Computational Chemistry, 44(3):199-208, January 2023.
- Youhyun Nam, Songyi Lee, Rakwoo Chang. Structure and stability of polydiacetylene membrane systems: Molecular dynamics simulation studies. Journal of Computational Chemistry, 44(8):927-934, 2023.
- Priya Dey, Parbati Biswas. Aggregation propensities of proteins with varying degrees of disorder. Journal of Computational Chemistry, 44(8):874-886, 2023.
- Raphael F. Ligório, José L. Rodrigues, Anna Krawczuk, Leonardo H. R. Dos Santos. A building-block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated medium. Journal of Computational Chemistry, 44(6):745-754, March 2023.
- Ranita Pal, Pratim Kumar Chattaraj. Electrophilicity index revisited. Journal of Computational Chemistry, 44(3):278-297, January 2023.
- Derek R. Langstieh, Richard H. Duncan Lyngdoh, Robert Bruce King, Henry F. Schaefer III. Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands. Journal of Computational Chemistry, 44(3):355-366, January 2023.
- Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje' George, Ziyue Shen, Filipp Furche. Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computations. Journal of Computational Chemistry, 44(11):1105-1118, 2023.