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Journal of Computational Chemistry|June 6, 2017
Update of the ATTRACT force field for the prediction of protein-protein binding affinityJean-Baptiste Chéron, Martin Zacharias, Serge Antonczak, et al.Journal of Computational Chemistry|June 24, 2017
Multistructural microiteration technique for geometry optimization and reaction path calculation in large systemsKimichi Suzuki, Keiji Morokuma, Satoshi MaedaJournal of Computational Chemistry|November 23, 2005
Low barrier kinetics: dependence on observables and free energy surfaceHairong Ma, Martin GruebeleJournal of Computational Chemistry|November 29, 2005
Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theoryChantal T Falzon, Delano P Chong, Feng WangJournal of Computational Chemistry|March 12, 2010
Investigation of the molecular surface area and volume: Defined and calculated by the molecular face theoryLi-Dong Gong, Zhong-Zhi YangJournal of Computational Chemistry|February 27, 2010
Molecular design of a "molecular syringe" mimic for metal cations using a 1,3-alternate calix[4]arene cavityXiaoyan Zheng, Xueye Wang, Keqi Shen, et al.Journal of Computational Chemistry|June 13, 2017
GaudiMM: A modular multi-objective platform for molecular modelingJaime Rodríguez-Guerra Pedregal, Giuseppe Sciortino, Jordi Guasp, et al.Journal of Computational Chemistry|June 14, 2017
A toolchain for the automatic generation of computer codes for correlated wavefunction calculationsMartin Krupička, Kantharuban Sivalingam, Lee Huntington, et al.Journal of Computational Chemistry|June 18, 2017
Simple computing of the viscosity of water-dioxane mixtures, according to a fluctuating SPC/E-Ih interstitial modelAnis Ghazouani, Jalel M'hallaJournal of Computational Chemistry|September 28, 2016
Monte Carlo simulation algorithm for B-DNASteven C Howell, Xiangyun Qiu, Joseph E CurtisPageof 598