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Journal of Computational Chemistry|July 1, 2021
PyUNIxMD: A Python-based excited state molecular dynamics packageIn Seong Lee, Jong-Kwon Ha, Daeho Han, et al.Journal of Computational Chemistry|June 8, 2021
New developments in the GDIS simulation package: Integration of VASP and USPEXHubert Okadome Valencia, Busheng Wang, Gilles Frapper, et al.Journal of Computational Chemistry|June 8, 2021
Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules-Preliminary validations of a polarizable potential by ab initio quantum chemistryNohad Gresh, David PerahiaJournal of Computational Chemistry|June 2, 2022
Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligandsDerek R Langstieh, Richard H Duncan Lyngdoh, Robert Bruce King, et al.Journal of Computational Chemistry|June 2, 2022
The importance of four-membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathwayGurudutt Dubey, Tejender Singh, Prasad V BharatamJournal of Computational Chemistry|November 29, 2022
The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO-MD simulationsKateřina Fatková, Radim Cajzl, Jaroslav V BurdaJournal of Computational Chemistry|November 29, 2022
GAMaterial-A genetic-algorithm software for material design and discoveryMaicon Pierre Lourenço, Jiří Hostaš, Lizandra Barrios Herrera, et al.Journal of Computational Chemistry|December 5, 2022
Thermal conductivity and conductance of protein in aqueous solution: Effects of geometrical shapeIkuo Kurisaki, Seiya Tanaka, Ichiro Mori, et al.Journal of Computational Chemistry|June 3, 2022
Sparse group selection and analysis of function-related residue for protein-state recognitionFangyun Bai, Kin Ming Puk, Jin Liu, et al.Journal of Computational Chemistry|June 6, 2022
Computational protocol for predicting 19 F NMR chemical shifts for PFAS and connection to PFAS structureMaleigh Mifkovic, Jessica Pauling, Shubham VyasPageof 598