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Journal of Computational Chemistry|January 28, 2016
Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approachLiudmyla K Sviatenko, Leonid Gorb, Frances C Hill, et al.Journal of Computational Chemistry|April 1, 2016
Reparameterizations of the χ Torsion and Lennard-Jones σ Parameters Improve the Conformational Characteristics of Modified UridinesIndrajit Deb, Rupak Pal, Joanna Sarzynska, et al.Journal of Computational Chemistry|April 1, 2016
Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2 -N2 collisions: Selectivity control by the anisotropy of the interactionAndrea Lombardi, Fernando Pirani, Antonio Laganà, et al.Journal of Computational Chemistry|March 25, 2016
Relationship between orbital energy gaps and excitation energies for long-chain systemsTakao Tsuneda, Raman K Singh, Ayako NakataJournal of Computational Chemistry|March 25, 2016
Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral moleculesNatalia Zarycz, Patricio F Provasi, Gabriel I Pagola, et al.Journal of Computational Chemistry|February 4, 2016
Additive CHARMM force field for naturally occurring modified ribonucleotidesYou Xu, Kenno Vanommeslaeghe, Alexey Aleksandrov, et al.Journal of Computational Chemistry|February 6, 2016
sDFIRE: Sequence-specific statistical energy function for protein structure prediction by decoy selectionsMd Tamjidul Hoque, Yuedong Yang, Avdesh Mishra, et al.Journal of Computational Chemistry|March 3, 2016
Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlationsBun Chan, Jong-Won Song, Yukio Kawashima, et al.Journal of Computational Chemistry|March 3, 2016
First example of the correlated calculation of the one-bond tellurium-carbon spin-spin coupling constants: Relativistic effects, vibrational corrections, and solvent effectsIrina L Rusakova, Yury Yu Rusakov, Leonid B KrivdinJournal of Computational Chemistry|April 5, 2016
ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction dataGunter Hermann, Vincent Pohl, Jean Christophe Tremblay, et al.Pageof 594