- Vilakkathala U. Krishnapriya, Cherumuttathu H. Suresh. Unraveling pnicogen bonding cooperativity: Insights from molecular electrostatic potential analysis. Journal of Computational Chemistry, 45(8):461-475, March 2024.
- Isseki Yu, Takaharu Mori, Daisuke Matsuoka, Donatas Surblys, Yuji Sugita. SPANA: Spatial decomposition analysis for cellular-scale molecular dynamics simulations. Journal of Computational Chemistry, 45(8):498-505, March 2024.
- Guillaume Hoffmann 0002, Frédéric Guégan, Vanessa Labet, Laurent Joubert, Henry Chermette, Christophe Morell, Vincent Tognetti. Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns. Journal of Computational Chemistry, 45(20):1716-1726, July 2024.
- Johannes Voss. Machine learning for accuracy in density functional approximations. Journal of Computational Chemistry, 45(21, August):1829-1845, 2024.
- Md Fulbabu Sk, Sunanda Samanta, Sayan Poddar, Parimal Kar. Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation. Journal of Computational Chemistry, 45(5):247-263, 2024.
- Chenfei Sun, Qing Liu, Lingpeng Meng, Xiaoyan Li. iPr) activation by the metallomimetics (μ-Hydrido) diborane anion: A DFT investigation on mechanism and chemoselectivity controlling. Journal of Computational Chemistry, 45(6):331-340, 2024.
- Marinela Irimia, Jian Wang 0008. Self-consistent field method for open-shell systems within the density-matrix functional theory. Journal of Computational Chemistry, 45(4):222-229, 2024.
- Bin-Bin Pei, Hongjuan Yang, Cai-Yue Gao, Yuan Man, Yonggang Yang, Si-Dian Li. Restriction on molecular fluxionality by substitution: A case study for the 1,10-dicyanobullvalene. Journal of Computational Chemistry, 45(24, September):2080-2090, 2024.
- Daniil A. Shitov, Danil V. Krutin, Elena Yu. Tupikina. Mutual influence of non-covalent interactions formed by imidazole: A systematic quantum-chemical study. Journal of Computational Chemistry, 45(13):1046-1060, May 2024.
- Eslam Dabbish, Stefano Scoditti, Mohammed N. I. Shehata, Ida Ritacco, Mahmoud A. A. Ibrahim, Tamer Shoeib, Emilia Sicilia. Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study. Journal of Computational Chemistry, 45(10):663-670, April 2024.