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Journal of Computational Chemistry|May 1, 2016
Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR)Margareta R A Blomberg, Per E M SiegbahnJournal of Computational Chemistry|January 4, 2018
A program for automatically predicting supramolecular aggregates and its application to urea and porphinTorsten Sachse, Todd J Martínez, Benjamin Dietzek, et al.Journal of Computational Chemistry|September 4, 2020
Nonrigid water octamer: Computations with the 8-cubeKrishnan BalasubramanianJournal of Computational Chemistry|November 4, 2020
High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H5 C2 NO2Koichi Ohno, Naoki Kishimoto, Takeaki Iwamoto, et al.Journal of Computational Chemistry|October 26, 2020
De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural networkMotomichi Tashiro, Yutaka Imamura, Michio KatoudaJournal of Computational Chemistry|October 26, 2020
Assessment of local coupled cluster methods for excited states of BODIPY/Aza-BODIPY familiesMilica Feldt, Alex BrownJournal of Computational Chemistry|September 9, 2020
Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin densityLorena Vega, Francesc ViñesJournal of Computational Chemistry|September 9, 2020
Charge distributions for molecular dynamics simulations from self-consistent polarization methodAnna Stachowicz-Kuśnierz, Beata Korchowiec, Jacek KorchowiecJournal of Computational Chemistry|November 17, 2020
New parallel computing algorithm of molecular dynamics for extremely huge scale biological systemsJaewoon Jung, Chigusa Kobayashi, Kento Kasahara, et al.Journal of Computational Chemistry|January 4, 2023
The effect of solvent on determining highest occupied molecular orbital energies of semiconducting organic molecules: Insight from a combined computational approachAaron Kramer, Ruth Pachter, Julia W P Hsu, et al.Pageof 598