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Journal of Computational Chemistry|September 5, 2025
Ng7Be2B5 +: Binding of Noble Gas Through Both Cationic Beryllium and Anionic Boron CentersYahui Li, Yu-Qian Liu, Chengxiang Ding, et al.Journal of Computational Chemistry|May 21, 2021
Unveiling gas-phase oxidative coupling of methane via data analysisSora Ishioka, Itsuki Miyazato, Lauren Takahashi, et al.Journal of Computational Chemistry|May 12, 2021
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetrySamarjeet Prasad, Andrew C Simmonett, Rubén Meana-Pañeda, et al.Journal of Computational Chemistry|June 6, 2020
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactionsUmberto Raucci, Maria Gabriella Chiariello, Federico Coppola, et al.Journal of Computational Chemistry|June 8, 2020
Anionic behavior and single-molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analysesMojtaba Alipour, Kimia KargarJournal of Computational Chemistry|June 9, 2020
Searching new structures of beryllium-doped in small-sized magnesium clusters: Be2 Mgn Q (Q = 0, -1; n = 1-11) clusters DFT studyLu Zeng, Ping-Ji Deng, Jie Bi, et al.Journal of Computational Chemistry|June 10, 2020
Solvent effect on excited state potential energy surfaces of Thioflavin T. Qualitatively different results by TDDFT and SA-2-CASSCF methodsVitali I StsiapuraJournal of Computational Chemistry|August 12, 2021
An improved Poisson-Nernst-Planck ion channel model and numerical studies on effects of boundary conditions, membrane charges, and bulk concentrationsZhen Chao, Dexuan XieJournal of Computational Chemistry|May 15, 2021
Exploring the quality of protein structural models from a Bayesian perspectiveAgustina Arroyuelo, Jorge A Vila, Osvaldo A MartinJournal of Computational Chemistry|August 4, 2021
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theoryMiquel Garcia-Ratés, Ute Becker, Frank NeesePageof 598