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Journal of Computational Chemistry|May 18, 2016
PyFREC: Software for Förster electronic coupling evaluation in molecular fragmentsDmytro KosenkovJournal of Computational Chemistry|November 17, 2017
A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bondsEkaterina Bartashevich, Vladimir TsirelsonJournal of Computational Chemistry|November 22, 2017
Reference Energies in Semiempirical ParametrizationsMartin G Hicks, Walter ThielJournal of Computational Chemistry|November 22, 2017
Mindo/3 and mndo calculations of closed- and open-shell cations containing C, H, N, and OHerman Halim, Nikolaus Heinrich, Wolfram Koch, et al.Journal of Computational Chemistry|June 14, 2017
Revisiting the thermochemistry of chlorine fluoridesHernán R SánchezJournal of Computational Chemistry|November 11, 2018
Constraint structure optimization to a specific minimum using ionization energyIori Harada, Akira Nakayama, Jun-Ya HasegawaJournal of Computational Chemistry|October 29, 2018
A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehydeAsja A Kroeger, Amir KartonJournal of Computational Chemistry|October 29, 2018
Application of a semi-empirical dispersion correction for modeling water clustersNuwan De Silva, Matthew A Adreance, Mark S GordonJournal of Computational Chemistry|October 27, 2018
Desorption induced by low energy charge carriers on Si(111)-7 × 7: First principles molecular dynamics for benzene derivatesManuel Utecht, Tina Gaebel, Tillmann KlamrothJournal of Computational Chemistry|September 19, 2018
The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory MethodBun Chan, Yukio Kawashima, Kimihiko HiraoPageof 598