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Journal of Computational Chemistry|August 14, 2013
A computational methodology for accurate predictions of rate constants in solution: application to the assessment of primary antioxidant activityAnnia Galano, Juan Raúl Alvarez-IdaboyJournal of Computational Chemistry|August 29, 2013
Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theorySebastian Kozuch, Jan M L MartinJournal of Computational Chemistry|October 15, 2013
Comparison of the capillary wave method and pressure tensor route for calculation of interfacial tension in molecular dynamics simulationsStella Nickerson, Denzil S Frost, Harrison Phelan, et al.Journal of Computational Chemistry|October 15, 2013
An extensible interface for QM/MM molecular dynamics simulations with AMBERAndreas W Götz, Matthew A Clark, Ross C WalkerJournal of Computational Chemistry|October 15, 2013
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: insights from TD-DFT and many-body perturbation theoryAnton Jesser, Martin Rohrmüller, Wolf Gero Schmidt, et al.Journal of Computational Chemistry|October 15, 2013
Monte Carlo simulations of proteins at constant pH with generalized Born solvent, flexible sidechains, and an effective dielectric boundarySavvas Polydorides, Thomas SimonsonJournal of Computational Chemistry|October 15, 2013
Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistryLuís P Viegas, António J C VarandasJournal of Computational Chemistry|October 11, 2013
GalaxyDock2: protein-ligand docking using beta-complex and global optimizationWoong-Hee Shin, Jae-Kwan Kim, Deok-Soo Kim, et al.Journal of Computational Chemistry|June 4, 2013
A homology/ab initio hybrid algorithm for sampling near-native protein conformationsPriyanka Dhingra, Bhyravabhotla JayaramJournal of Computational Chemistry|April 24, 2013
Dynamics and structural changes of small water clusters on ionizationHan Myoung Lee, Kwang S KimPageof 595