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Journal of Computational Chemistry|June 6, 2013
The ORP basis set designed for optical rotation calculationsAngelika Baranowska-Łączkowska, Krzysztof Z ŁączkowskiJournal of Computational Chemistry|February 15, 2013
Exact ligand cone anglesJenna A Bilbrey, Arianna H Kazez, Jason Locklin, et al.Journal of Computational Chemistry|August 20, 2013
Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approachesOl'ha O Brovarets', Dmytro M HovorunJournal of Computational Chemistry|January 8, 2015
A surface hopping algorithm for nonadiabatic minimum energy path calculationsIgor Schapiro, Daniel Roca-Sanjuán, Roland Lindh, et al.Journal of Computational Chemistry|November 18, 2014
Density functional study of isomerization of fluoro- and chloroformaldehyde radical cationsO N Ventura, M Kieninger, E L CoitiñoJournal of Computational Chemistry|August 19, 2014
Calculating core-level excitations and X-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagatorJan Wenzel, Michael Wormit, Andreas DreuwJournal of Computational Chemistry|June 14, 2014
On the mechanism of intramolecular nitrogen-atom hopping in the carbon chain of C₆N radical: a plausible 3c-4e crossover π long-bondGurpreet Kaur, VikasJournal of Computational Chemistry|June 17, 2014
Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic moleculesTobias Risthaus, Marc Steinmetz, Stefan GrimmeJournal of Computational Chemistry|October 28, 2015
Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectraRahul V Pinjari, Mickaël G Delcey, Meiyuan Guo, et al.Journal of Computational Chemistry|August 18, 2015
Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational costArkajyoti Sengupta, Raghunath O Ramabhadran, Krishnan RaghavachariPageof 595