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Journal of Computational Chemistry|February 4, 2010
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environmentsHasan Pasalić, Adélia J A Aquino, Daniel Tunega, et al.Journal of Computational Chemistry|February 4, 2010
Relaxed energetic maps of kappa-carrabiose: a DFT studyN Yousfi, M Sekkal-Rahal, A Sayede, et al.Journal of Computational Chemistry|January 19, 2010
A first-principles study on the existence and structures of the lighter alkaline-earth pernitridesMichael Wessel, Richard DronskowskiJournal of Computational Chemistry|January 19, 2010
Polypeptide folding on a conformational-space network: dependence of network topology on the structural discretization procedureRoman Affentranger, Xavier DauraJournal of Computational Chemistry|January 19, 2010
Polymer conformations in internal (polyspherical) coordinatesJanne Pesonen, Krister O E HenrikssonJournal of Computational Chemistry|January 19, 2010
Nonclassical fullerenes with a heptagon violating the pentagon adjacency penalty ruleLi-Hua Gan, Jian-Qiang Zhao, Qun HuiJournal of Computational Chemistry|January 21, 2010
The choice of internal coordinates in complex chemical systemsKároly Németh, Matt Challacombe, Michel Van VeenendaalJournal of Computational Chemistry|January 21, 2010
Reconstruction of atomistic details from coarse-grained structuresAndrzej J Rzepiela, Lars V Schäfer, Nicolae Goga, et al.Journal of Computational Chemistry|March 12, 2010
Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP-(H(2)O)(1,2) clustersRui Wang, Ce Hao, Peng Li, et al.Journal of Computational Chemistry|December 29, 2005
Continuous medium theory for nonequilibrium solvation: IV. Solvent reorganization energy of electron transfer based on conductor-like screening modelKe-Xiang Fu, Quan Zhu, Xiang-Yuan Li, et al.Pageof 598