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Journal of Computational Chemistry|August 1, 2019
Replica sub-permutation method for molecular dynamics and monte carlo simulationsMasataka Yamauchi, Hisashi OkumuraJournal of Computational Chemistry|June 13, 2008
Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*Artur Galstyan, Ernst-Walter KnappJournal of Computational Chemistry|June 13, 2008
First-principles lattice dynamics calculations of the phase boundary between beta-Si3N4 and gamma-Si3N4 at elevated temperatures and pressuresAtsushi Togo, Peter KrollJournal of Computational Chemistry|April 30, 2014
Systematic implicit solvent coarse graining of dimyristoylphosphatidylcholine lipidsAlexander Mirzoev, Alexander P LyubartsevJournal of Computational Chemistry|March 6, 2021
MLLPA: A Machine Learning-assisted Python module to study phase-specific events in lipid membranesVivien Walter, Céline Ruscher, Olivier Benzerara, et al.Journal of Computational Chemistry|March 6, 2021
The explicit role of electron exchange in the hydrogen bonded molecular complexesElena O Levina, Maria G Khrenova, Vladimir G TsirelsonJournal of Computational Chemistry|October 27, 2018
CHARMM force field for protonated polyethyleneimineTitus Adrian Beu, Andrada-Elena Ailenei, Alexandra FarcaşJournal of Computational Chemistry|March 3, 2017
Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo methodXiaojun Zhou, Fan WangJournal of Computational Chemistry|March 3, 2017
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute nodeIlya A Kaliman, Anna I KrylovJournal of Computational Chemistry|April 19, 2017
A rapid solvent accessible surface area estimator for coarse grained molecular simulationsShuai Wei, Charles L Brooks, Aaron T FrankPageof 598