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Journal of Computational Chemistry|February 18, 2015
The multieffects of DMF and DBU on the [5 + 1] benzannulation of nitroethane and α-alkenoyl ketene-(S,S)-acetals: hydrogen bonding and electrostatic interactionsHaiyan Yuan, Yiying Zheng, Bo Li, et al.Journal of Computational Chemistry|February 24, 2015
A coarse-grained MARTINI-like force field for DNA unzipping in nanoporesAnna Stachiewicz, Andrzej MolskiJournal of Computational Chemistry|June 11, 2014
Molecular dynamics with helical periodic boundary conditionsJiří Kessler, Petr BouřJournal of Computational Chemistry|June 13, 2014
Gro2mat: a package to efficiently read gromacs output in MATLABHung Dien, Charlotte M Deane, Bernhard KnappJournal of Computational Chemistry|June 14, 2014
The MC-DFT approach including the SCS-MP2 energies to the new Minnesota-type functionalsPo-Chun Liu, Wei-Ping HuJournal of Computational Chemistry|June 13, 2014
Implicit treatment of solvent dispersion forces in protein simulationsSergio A HassanJournal of Computational Chemistry|February 5, 2015
MetREx: a protein design approach for the exploration of sequence-reactivity relationships in metalloenzymesMartin T StiebritzJournal of Computational Chemistry|February 5, 2015
irGPU.proton.Net: Irregular strong charge interaction networks of protonatable groups in protein molecules--a GPU solver using the fast multipole method and statistical thermodynamicsAlexander A KantardjievJournal of Computational Chemistry|February 17, 2015
A DFT study on Cu(I) coordination in Cu-ZSM-5: Effects of the functional choice and tuning of the ONIOM approachSimone MorpurgoJournal of Computational Chemistry|October 16, 2012
Structure and spectroscopic aspects of water-halide ion clusters: a study based on a conjunction of stochastic and quantum chemical methodsSoumya Ganguly Neogi, Pinaki ChaudhuryPageof 598