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Journal of Computational Chemistry|September 26, 2012
Global and local indices for characterizing biomolecular flexibility and rigidityChristopher Pfleger, Sebastian Radestock, Elena Schmidt, et al.Journal of Computational Chemistry|September 26, 2012
Lattice Microbes: high-performance stochastic simulation method for the reaction-diffusion master equationElijah Roberts, John E Stone, Zaida Luthey-SchultenJournal of Computational Chemistry|July 6, 2012
XO: an extended ONIOM method for accurate and efficient modeling of large systemsWenping Guo, Anan Wu, Igor Ying Zhang, et al.Journal of Computational Chemistry|June 15, 2012
Prediction of hydrocarbon enthalpies of formation by various thermochemical schemesBrent R Wilson, Nathan J DeYonker, Angela K WilsonJournal of Computational Chemistry|June 15, 2012
On orthogonality constrained multiple core-hole states and optimized effective potential methodV N Glushkov, X AssfeldJournal of Computational Chemistry|June 22, 2012
M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculationsThomas Weymuth, Moritz P Haag, Karin Kiewisch, et al.Journal of Computational Chemistry|July 12, 2012
RMC_POT: a computer code for reverse Monte Carlo modeling the structure of disordered systems containing molecules of arbitrary complexityOrsolya Gereben, László PusztaiJournal of Computational Chemistry|July 12, 2012
Binding energies of five molecular pincers calculated by explicit and implicit solvent modelsJiří Kessler, Milan Jakubek, Bohumil Dolenský, et al.Journal of Computational Chemistry|December 18, 2009
A new unconventional halogen bond C-X...H-M between HCCX (X = Cl and Br) and HMH (M = Be and Mg): an ab initio studyQing-Zhong Li, Xu Dong, Bo Jing, et al.Journal of Computational Chemistry|October 3, 2018
Excited-State Reactivity of [Mn(im)(CO)3 (phen)]+ : A Structural ExplorationMaria Fumanal, Yu Harabuchi, Etienne Gindensperger, et al.Pageof 595