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Journal of Computational Chemistry|July 31, 2013
Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOLLaetitia Bomble, Stephan N Steinmann, Nancy Perez-Peralta, et al.Journal of Computational Chemistry|September 4, 2013
Rapid parameterization of small molecules using the Force Field ToolkitChristopher G Mayne, Jan Saam, Klaus Schulten, et al.Journal of Computational Chemistry|September 6, 2013
Molecular dynamics simulation of benzene in graphite and amorphous carbon slit poresYu D FominJournal of Computational Chemistry|August 29, 2013
Electron density deformations provide new insights into the spectral shift of rhodopsinsErix Wiliam Hernández-Rodríguez, Ana Lilian Montero-Alejo, Rafael López, et al.Journal of Computational Chemistry|September 12, 2013
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquidsMatthew A Addicoat, Syou Fukuoka, Alister J Page, et al.Journal of Computational Chemistry|August 6, 2013
Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairsMasashi Daido, Yukio Kawashima, Masanori TachikawaJournal of Computational Chemistry|August 6, 2013
Accurate relativistic adapted Gaussian basis sets for francium through Ununoctium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus modelsTiago Quevedo Teodoro, Roberto Luiz Andrade HaidukeJournal of Computational Chemistry|August 8, 2013
Contributions of Pauli repulsions to the energetics and physical properties computed in QM/MM methodsYingdi Jin, Erin R Johnson, Xiangqian Hu, et al.Journal of Computational Chemistry|September 17, 2013
Splitting multiple bonds: a comparison of methodologies on the accuracy of bond dissociation energiesDavid RobinsonJournal of Computational Chemistry|September 17, 2013
Overcoming dissipation in the calculation of standard binding free energies by ligand extractionCamilo Velez-Vega, Michael K GilsonPageof 598