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Journal of Computational Chemistry|June 22, 2012
Expedited analysis of DFT outputs: introducing MOAnalyzerMario Ulises Delgado-Jaime, Serena DeBeerJournal of Computational Chemistry|June 15, 2012
Dendrimer building toolkit: model building and characterization of various dendrimer architecturesVishal Maingi, Vaibhav Jain, Prasad V Bharatam, et al.Journal of Computational Chemistry|June 15, 2012
Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximationTobias SchwabeJournal of Computational Chemistry|June 15, 2012
An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halidesPradeep R Varadwaj, Arpita Varadwaj, Gilles H PeslherbeJournal of Computational Chemistry|June 19, 2012
Binding of piano-stool Ru(II) complexes to DNA; QM/MM studyZdeněk Futera, James A Platts, Jaroslav V BurdaJournal of Computational Chemistry|September 4, 2012
Distance dependency and minimum amino acid alphabets for decoy scoring potentialsSusanne Pape, Franziska Hoffgaard, Mirjam Dür, et al.Journal of Computational Chemistry|August 14, 2012
Modeling loop backbone flexibility in receptor-ligand docking simulationsJohannes Flick, Frank Tristram, Wolfgang WenzelJournal of Computational Chemistry|August 14, 2012
SIMONA 1.0: an efficient and versatile framework for stochastic simulations of molecular and nanoscale systemsT Strunk, M Wolf, M Brieg, et al.Journal of Computational Chemistry|July 19, 2012
Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH2+Emanuele Coccia, Leonardo GuidoniJournal of Computational Chemistry|July 21, 2012
A new massively parallel version of CRYSTAL for large systems on high performance computing architecturesRoberto Orlando, Massimo Delle Piane, Ian J Bush, et al.Pageof 598