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Journal of Computational Chemistry|November 1, 2015
Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS2 -based nanotubesAndrei V Bandura, Vitaly V Porsev, Robert A EvarestovJournal of Computational Chemistry|November 1, 2015
Diffusive dynamics of DNA unzipping in a nanoporeAnna Stachiewicz, Andrzej MolskiJournal of Computational Chemistry|December 16, 2015
4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxidesBolong HuangJournal of Computational Chemistry|December 16, 2015
Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitorsPin-Chih Su, Michael E JohnsonJournal of Computational Chemistry|May 19, 2016
Compressing molecular dynamics trajectories: Breaking the one-bit-per-sample barrierJan Huwald, Stephan Richter, Bashar Ibrahim, et al.Journal of Computational Chemistry|May 28, 2016
Reformulating the entropic contribution in molecular docking scoring functionsPiero ProcacciJournal of Computational Chemistry|May 28, 2016
Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy densityHiroo Nozaki, Yosuke Fujii, Kazuhide Ichikawa, et al.Journal of Computational Chemistry|May 10, 2016
Ecoupling server: A tool to compute and analyze electronic couplingsIsrael Cabeza de Vaca, Sandra Acebes, Victor GuallarJournal of Computational Chemistry|June 2, 2016
Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy setsGabriel Aires Urquiza-Carvalho, Wallace Duarte Fragoso, Gerd Bruno RochaJournal of Computational Chemistry|September 12, 2014
Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10Taweetham Limpanuparb, Josh Milthorpe, Alistair P RendellPageof 598