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Journal of Computational Chemistry|July 13, 2010
Inequivalence of substitution pairs in hydroxynaphthaldehyde: A theoretical measurement by intramolecular hydrogen bond strength, aromaticity, and excited-state intramolecular proton transfer reactionSubrata Mahanta, Bijan Kumar Paul, Rupashree Balia Singh, et al.Journal of Computational Chemistry|July 24, 2010
Geometrically associative yet electronically dissociative character in the transition state of enzymatic reversible phosphorylationSuyong Re, Takashi Imai, Jaewoon Jung, et al.Journal of Computational Chemistry|July 24, 2010
Force field parameters for the simulation of modified histone tailsCédric Grauffel, Roland H Stote, Annick DejaegereJournal of Computational Chemistry|July 24, 2010
Theoretical studies on the formation mechanism and explosive performance of nitro-substituted 1,3,5-triazinesKiyull Yang, Young Hee Park, Soo Gyeong Cho, et al.Journal of Computational Chemistry|July 24, 2010
Improvements of network approach for analysis of the folding free-energy surface of peptides and proteinsXuewei Jiang, Changjun Chen, Yi XiaoJournal of Computational Chemistry|July 24, 2010
Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction pathsAntoni Aguilar-Mogas, Xavier Giménez, Josep Maria BofillJournal of Computational Chemistry|July 28, 2011
Density functional study of neutral and anionic AlO(n) and ScO(n) with high oxygen contentG L Gutsev, C A Weatherford, K Pradhan, et al.Journal of Computational Chemistry|July 28, 2011
The distributed diagonal force decomposition method for parallelizing molecular dynamics simulationsUrban Borštnik, Benjamin T Miller, Bernard R Brooks, et al.Journal of Computational Chemistry|November 8, 2007
An improved SCPF scheme for polarization energy calculationsGrzegorz MazurJournal of Computational Chemistry|October 30, 2007
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test caseFabrizio Santoro, Vincenzo Barone, Roberto ImprotaPageof 598