- 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.
- 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.
- João Ricardo Bueno de Morais Borba, Leonardo Pereira de Araújo, Marcia Paranho Veloso, Nelson José Freitas da Silveira. Applying the bioisosterism strategy to obtain lead compounds against SARS-CoV-2 cysteine proteases: An in-silico approach. Journal of Computational Chemistry, 45(1):35-46, 2024.
- Marek Freindorf, Juliana J. Antonio, Elfi Kraka. Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study. Journal of Computational Chemistry, 45(9):574-588, April 2024.
- Moritz Buchhorn, Vera Krewald. AOMadillo: A program for fitting angular overlap model parameters. Journal of Computational Chemistry, 45(2):122-134, 2024.
- Jie Wang, Gui-Chang Wang. 4 activation over oxygen-preadsorbed transition metals by ReaxFF and AIMD simulations. Journal of Computational Chemistry, 45(5):238-246, 2024.
- Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee. The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy. Journal of Computational Chemistry, 45(3):183-192, 2024.