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Journal of Computational Chemistry|December 31, 2013
Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics methodTonghao Shen, Neil Qiang Su, Anan Wu, et al.Journal of Computational Chemistry|September 3, 2014
Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squarainesMarta E Alberto, Gloria Mazzone, Angelo D Quartarolo, et al.Journal of Computational Chemistry|September 3, 2014
SPILLO-PBSS: detecting hidden binding sites within protein 3D-structures through a flexible structure-based approachAlessandro Di Domizio, Alessandro Vitriolo, Giulio Vistoli, et al.Journal of Computational Chemistry|March 2, 2016
Automatic molecular structure perception for the universal force fieldSvetlana Artemova, Léonard Jaillet, Stephane RedonJournal of Computational Chemistry|March 3, 2016
Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splittingMajid El-Hamdi, Miquel Solà, Jordi Poater, et al.Journal of Computational Chemistry|June 30, 2016
Dipole and quadrupole polarizabilities of the water molecule as a function of geometryOleksandr Loboda, Francesca Ingrosso, Manuel F Ruiz-López, et al.Journal of Computational Chemistry|June 16, 2016
Quantum Monte Carlo with very large multideterminant wavefunctionsAnthony Scemama, Thomas Applencourt, Emmanuel Giner, et al.Journal of Computational Chemistry|June 16, 2016
On the nature of interactions in the F2 OXe(…) NCCH3 complex: Is there the Xe(IV)N bond?Emilia Makarewicz, Jan Lundell, Agnieszka J Gordon, et al.Journal of Computational Chemistry|July 3, 2016
Charge carrier mobilities in organic semiconductor crystals based on the spectral overlapVera Stehr, Reinhold F Fink, Carsten Deibel, et al.Journal of Computational Chemistry|August 13, 2015
Van der Waals Effects on semiconductor clustersHaisheng Li, Weiguang Chen, Xiaoyu Han, et al.Pageof 593