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Journal of Computational Chemistry|November 15, 2023
Electronic structure of Li1,2,3 +,0,- and nature of the bonding in Li2,3 +,0,Thom H Dunning, Lu T XuJournal of Computational Chemistry|November 9, 2023
Enantiomerization of five-membered-heterocycle-embedded helicenes: A DFT studyXunshan Liu, Zhen Liang, Zhetong Jin, et al.Journal of Computational Chemistry|July 23, 2024
Unraveling the structure-property relationship of novel thiophene and furan-fused cyclopentadienyl chromophores for nonlinear optical applicationsHejing SunJournal of Computational Chemistry|July 20, 2024
Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental studyFrancesco Muniz-Miranda, Alfonso Pedone, Maria Cristina MenzianiJournal of Computational Chemistry|July 16, 2024
Electronic structure of the strongly correlated electron system plutonium hexaboride: A study from single-particle approximations and many-body calculationsRu-Song Li, Xin Qu, Jin-Tao Wang, et al.Journal of Computational Chemistry|July 20, 2024
Accelerating wavepacket propagation with machine learningKanishka Singh, Ka Hei Lee, Daniel Peláez, et al.Journal of Computational Chemistry|July 12, 2024
MARVEL analysis of high-resolution rovibrational spectra of 16O12C18ODunia Alatoom, Mohammad Taha I Ibrahim, Tibor Furtenbacher, et al.Journal of Computational Chemistry|July 25, 2024
Assessment of the applicability of DFT methods to [Cp*Rh]-catalyzed hydrogen evolution processesAleksandr A Chamkin, Elena S ChamkinaJournal of Computational Chemistry|September 5, 2024
Equation-of-motion orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementationAslı Ünal, Uğur BozkayaJournal of Computational Chemistry|August 23, 2024
Spin parameter optimization for spin-polarized extended tight-binding methodsSiyavash Moradi, Rebecca Tomann, Josie Hendrix, et al.Pageof 598