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Journal of Computational Chemistry|February 29, 2012
A TDDFT investigation of bay substituted perylenediimides: absorption and intersystem crossingAngelo Domenico Quartarolo, Sandro Giuseppe Chiodo, Nino RussoJournal of Computational Chemistry|April 3, 2012
Electrostatic polarization is critical for the strong binding in streptavidin-biotin systemYe Mei, Yong L Li, Juan Zeng, et al.Journal of Computational Chemistry|April 22, 2011
Automated RNA tertiary structure prediction from secondary structure and low-resolution restraintsMatthew G Seetin, David H MathewsJournal of Computational Chemistry|April 13, 2011
Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregatesWenlan Liu, Volker Settels, Philipp H P Harbach, et al.Journal of Computational Chemistry|February 26, 2011
The finite-size effect on the transport properties in edge-modified graphene nanoribbon-based molecular devicesZongling Ding, Jun Jiang, Huaizhong Xing, et al.Journal of Computational Chemistry|July 6, 2011
MyMolDB: a micromolecular database solution with open source and free componentsBing Xia, Zheng-Fu Tai, Yu-Cheng Gu, et al.Journal of Computational Chemistry|June 11, 2011
Nonideality in diffusion of ionic and neutral solutes and hydrogen bond dynamics in dimethyl sulfoxide-chloroform mixtures of varying compositionRini Gupta, Amalendu ChandraJournal of Computational Chemistry|October 5, 2011
First-principle investigation of magnetic coupling mechanism in hypothesized a-site-ordered perovskite YMn₃Sc₄O₁₂Hongping Li, Shuhui Lv, Yijia Bai, et al.Journal of Computational Chemistry|October 5, 2011
Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters C(n) (-) (n = 4-17)Xu-Geng Guo, Jing-Lai Zhang, Yuan ZhaoJournal of Computational Chemistry|November 15, 2011
New functionalities in the GROMOS biomolecular simulation softwareAnna-Pitschna E Kunz, Jane R Allison, Daan P Geerke, et al.Pageof 593