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Journal of Computational Chemistry|May 15, 2008
Structures, stabilities, electronic, and optical properties of C64 fullerene isomers, anions (C64(2-) and C64(4-)), metallofullerene Sc2@C64, and Sc2C2@C64Yan-Hong Cui, Wei Quan Tian, Ji-Kang Feng, et al.Journal of Computational Chemistry|May 15, 2008
Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approachGiovanni Grazioso, Andrea Cavalli, Marco De Amici, et al.Journal of Computational Chemistry|May 15, 2008
Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculationsFlorian Janetzko, Thomas Bredow, Gerald Geudtner, et al.Journal of Computational Chemistry|May 20, 2008
Circular dichroism enhancement in large DNA aggregates simulated by a generalized oscillator modelValery Andrushchenko, Petr BourJournal of Computational Chemistry|May 20, 2008
CH/pi hydrogen bonds determine the selectivity of the Src homology 2 domain to tyrosine phosphotyrosyl peptides: an ab initio fragment molecular orbital studyTomonaga Ozawa, Kosuke OkazakiJournal of Computational Chemistry|April 18, 2014
Reactivity index based on orbital energiesTakao Tsuneda, Raman K SinghJournal of Computational Chemistry|April 25, 2008
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theoryTakashi Tsuchimochi, Masato Kobayashi, Ayako Nakata, et al.Journal of Computational Chemistry|April 25, 2008
Using support vector machine to predict beta- and gamma-turns in proteinsXiuzhen Hu, Qianzhong LiJournal of Computational Chemistry|April 30, 2008
The trans effect in square-planar platinum(II) complexes--a density functional studyZdenek Chval, Miroslav Sip, Jaroslav V BurdaJournal of Computational Chemistry|April 30, 2008
Ab initio computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific bindingLula Rosso, Antony D Gee, Ian R GouldPageof 598