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Journal of Computational Chemistry|March 10, 2011
Extending fragment-based free energy calculations with library Monte Carlo simulation: annealing in interaction spaceSteven Lettieri, Artem B Mamonov, Daniel M ZuckermanJournal of Computational Chemistry|March 4, 2011
Can the transition from tunneling to hopping in molecular junctions be predicted by theoretical calculation?Hongmei Liu, Zhenzhen Zhao, Nan Wang, et al.Journal of Computational Chemistry|March 4, 2011
New ab initio potential energy surfaces for both the ground (X̃1A') and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiClSen Lin, Daiqian XieJournal of Computational Chemistry|March 4, 2011
Optimization of a molecular mechanics force field for type-II polyoxometalates focussing on electrostatic interactions: a case studyBlandine Courcot, Adam J BridgemanJournal of Computational Chemistry|March 4, 2011
Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenolMohammednoor Altarawneh, Ala'A H Al-Muhtaseb, Bogdan Z Dlugogorski, et al.Journal of Computational Chemistry|March 4, 2011
Effect of the damping function in dispersion corrected density functional theoryStefan Grimme, Stephan Ehrlich, Lars GoerigkJournal of Computational Chemistry|March 23, 2011
The charge-transfer states in a stacked nucleobase dimer complex: a benchmark studyAdélia J A Aquino, Dana Nachtigallova, Pavel Hobza, et al.Journal of Computational Chemistry|March 23, 2011
Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clustersEfstathios E Karagiannis, Christos E Kefalidis, Ioanna Petrakopoulou, et al.Journal of Computational Chemistry|March 23, 2011
Competitive diamond-like and endohedral fullerene structures of Si70Li-Zhen Zhao, Wan-Sheng Su, Wen-Cai Lu, et al.Journal of Computational Chemistry|March 23, 2011
Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adductsYang Liu, Huai SunPageof 598