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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.Journal of Computational Chemistry|September 26, 2018
Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gapsTalapunur Vikramaditya, Jeng-Da Chai, Shiang-Tai LinJournal of Computational Chemistry|October 5, 2018
Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy LandscapeLara A Patel, James T KindtJournal of Computational Chemistry|October 5, 2018
Mechanistic insight on water and substrate catalyzed the synthesis of 3-(1H-indol-3-yl)-2-(4-methoxybenzyl)isoindolin-1-one: Driving by noncovalent interactionsHaiyan Yuan, Lihan Zhu, Wenliang Li, et al.Pageof 598