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Journal 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 RaghavachariJournal of Computational Chemistry|June 11, 2015
Nucleus-independent chemical shift analysis of the electronic states of the (CO)4, (CS)4, and (CSe)4 moleculesYunfei Zhou, Xiaoguang Bao, Weston Thatcher BordenJournal of Computational Chemistry|June 23, 2015
The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotubeBenjamin D Jensen, Kristopher E Wise, Gregory M OdegardJournal of Computational Chemistry|April 24, 2015
Development of minimized mixing molecular orbital method for designing organic ferromagnetsXun Zhu, Yuriko AokiPageof 598