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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 KimJournal of Computational Chemistry|May 17, 2013
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilitiesIreneusz W Bulik, Robert Zaleśny, Wojciech Bartkowiak, et al.Journal of Computational Chemistry|June 27, 2013
A high-accuracy theoretical study of the CH(n)P systems n = 1-3Ringo Rey-Villaverde, Hubert Cybulski, Jesús R Flores, et al.Journal of Computational Chemistry|June 19, 2013
Polarization functions for the modified m6-31G basis sets for atoms Ga through KrAlexander V MitinPageof 598