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Journal of Computational Chemistry|May 2, 2009
Efficient extraction of free energy profiles from nonequilibrium experimentsHarald Oberhofer, Christoph DellagoJournal of Computational Chemistry|May 2, 2009
Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulationChinapong KritayakornupongJournal of Computational Chemistry|May 29, 2009
Force field dependence of phospholipid headgroup and acyl chain properties: comparative molecular dynamics simulations of DMPC bilayersPriyanka Prakash, Ramasubbu SankararamakrishnanJournal of Computational Chemistry|June 9, 2009
Absolute free energies estimated by combining precalculated molecular fragment librariesXin Zhang, Artem B Mamonov, Daniel M ZuckermanJournal of Computational Chemistry|June 9, 2009
Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulationClara D Christ, Wilfred F Van GunsterenJournal of Computational Chemistry|February 27, 2009
CH3NHNH2 + OH reaction: mechanism and dynamics studiesHong-Xia Liu, Ying Wang, Lei Yang, et al.Journal of Computational Chemistry|February 27, 2009
Exploring the parameter space of the coarse-grained UNRES force field by random search: selecting a transferable medium-resolution force fieldYi He, Yi Xiao, Adam Liwo, et al.Journal of Computational Chemistry|February 28, 2009
RedMD--reduced molecular dynamics packageAdam Górecki, Marcin Szypowski, Maciej Długosz, et al.Journal of Computational Chemistry|January 10, 2012
Seminumerical calculation of the Hartree-Fock exchange matrix: application to two-component procedures and efficient evaluation of local hybrid density functionalsPhilipp Plessow, Florian WeigendJournal of Computational Chemistry|January 10, 2012
Interactive quantum chemistry: a divide-and-conquer ASED-MO methodMäel Bosson, Caroline Richard, Antoine Plet, et al.Pageof 598