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Journal of Computational Chemistry|April 13, 2012
DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large moleculesAnan Wu, Xin XuJournal of Computational Chemistry|May 3, 2012
Adsorption of metadiiodobenzene on Cu(110): a theoretical studyChiara Panosetti, Werner A HoferJournal of Computational Chemistry|April 25, 2012
Calculation of the relative free energy of oxidation of Azurin at pH 5 and pH 9Denise Steiner, Chris Oostenbrink, Wilfred F van GunsterenJournal of Computational Chemistry|April 28, 2012
Pteros: fast and easy to use open-source C++ library for molecular analysisSemen O YesylevskyyJournal of Computational Chemistry|April 28, 2012
DFT study of the mechanism of hydroamination of ethylene with ammonia catalyzed by diplatinum(II) complexes: inner- or outer-sphere?Christos E Kefalidis, Constantinos A TsipisJournal of Computational Chemistry|November 29, 2011
Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy imagesAndrew J Logsdail, Z Y Li, Roy L JohnstonJournal of Computational Chemistry|November 29, 2011
Structure and properties of the aluminum borates Al(BO2)n and Al(BO2)n(-), (n = 1-4)Gennady L Gutsev, Charles A Weatherford, Lewis E Johnson, et al.Journal of Computational Chemistry|November 29, 2011
A computational study on the hydrogen adsorption capacity of various lithium-doped boron hydridesSudip Pan, Santanab Giri, Pratim K ChattarajJournal of Computational Chemistry|December 2, 2011
On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different rangesJ M C Marques, A A C C Pais, P E AbreuJournal of Computational Chemistry|November 24, 2012
PICVib: an accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levelsMarcus V P dos Santos, Eduardo C Aguiar, João Bosco P da Silva, et al.Pageof 598