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Journal of Computational Chemistry|July 12, 2019
Electronic structure and optical properties of isolated and TiO2 -grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFTSyrine Daoudi, Abderrahmane Semmeq, Michael Badawi, et al.Journal of Computational Chemistry|February 14, 2008
A versatile AMBER-Gaussian QM/MM interface through PUPILJuan Torras, Gustavo de M Seabra, Erik Deumens, et al.Journal of Computational Chemistry|February 14, 2008
On the performance of some aromaticity indices: a critical assessment using a test setFerran Feixas, Eduard Matito, Jordi Poater, et al.Journal of Computational Chemistry|February 14, 2008
The effect of electron correlation on the conformational space of melatoninJózsef Csontos, Péter Kálmán, Gyula Tasi, et al.Journal of Computational Chemistry|February 14, 2008
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal codeMauro Ferrero, Michel Rérat, Roberto Orlando, et al.Journal of Computational Chemistry|February 14, 2008
Coarse-grained force field for the nucleosome from self-consistent multiscalingKarine Voltz, Joanna Trylska, Valentina Tozzini, et al.Journal of Computational Chemistry|December 29, 2007
Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methodsChen Levi, Jan M L Martin, Ilana BarJournal of Computational Chemistry|December 29, 2007
Structure and singly occupied molecular orbital analysis of anionic tautomers of guanineMaciej Haranczyk, John Holliday, Peter Willett, et al.Journal of Computational Chemistry|March 8, 2017
Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspectiveJesús Jara-Cortés, José Manuel Guevara-Vela, Ángel Martín Pendás, et al.Journal of Computational Chemistry|March 21, 2017
Study of the cold charge transfer state separation at the TQ1/PC71 BM interfaceRiccardo Volpi, Mathieu LinaresPageof 598