研究领域

theoretical chemistry computational chemistry electronic structure molecular electronics

Professor Ernzerhof and his group develop theories and computer programs based on quantum mechanics, to model chemical and physical properties of molecules, surfaces, solids and nanostructures.

近期论文

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Francois Goyer and M. Ernzerhof. Conjugated molecules described by a one-dimensional Dirac equation. J. Chem. Theory Comput., submitted, 2010. M. Ernzerhof. Conjugated molecules described by a one-dimensional Dirac equation. J. Chem. Theory Comput., submitted, 2010. Guillaume Dumont, Paul Boulanger, Michel Côté, and M. Ernzerhof. Peierls Instability in Carbon Nanotubes. Phys. Rev. Lett., submitted, 2010. (http://arxiv.org/abs/1002.1825). Y. X. Zhou and M. Ernzerhof. Equiconducting molecular electronic devices. J. Chem. Phys., in press, 2010. M. Ernzerhof. Extended Koopmans' theorem: Resolution of the paradox. J. Chem. Theory Comput., 5:793, 2009. Philippe Rocheleau and M. Ernzerhof. Molecular conductance obtained in terms of orbital densities and polarizabilities. J. Chem. Phys., 130:184704, 2009. M. Zhuang and M. Ernzerhof. Reversibility and transport properties of dithienylethene photo switches. J. Chem. Phys., 130:114704, 2009. Ali Goker, Francois Goyer, and Matthias Ernzerhof. Bond dissociation and correlation effects in molecular electronic devices. J. Chem. Phys., 129:194901, 2008. H. Bahmann and M. Ernzerhof. Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz. J. Chem. Phys., 128:234104, 2008. S. Pesant, P. Boulanger, M. Côté, and M. Ernzerhof. Ab initio study of ladder-type polymers: Polythiophene and polypyrrole. http://arxiv.org/abs/cond-mat/0610323, Chem. Phys. Lett., 450:329, 2008. M. Ernzerhof. A simple model of molecular electronic devices and its analytical solution. J. Chem. Phys., 127:204709, 2007. F. Goyer, M. Ernzerhof, and M. Zhuang. Source and sink potentials for the description of open system with stationary current passing through. J. Chem. Phys., 126:144104, 2007. M. Ernzerhof. Density functional theory of complex transition densities. J. Chem. Phys., 125:124104, 2006. M. Ernzerhof, H. Bahmann, F. Goyer, M. Zhuang, and P. Rocheleau. Electron transmission through aromatic. J. Chem. Theory Comput., 2:1291, 2006. M. Zhuang and M. Ernzerhof. Mechanism of a molecular electronic photo switch. Phys. Rev. B, 72:073104, 2005. M. Ernzerhof, M. Zhuang, and P. Rocheleau. Side-chain effects in molecular electronic devices. J. Chem. Phys., 123:134704, 2005. M. Zhuang, P. Rocheleau, and M. Ernzerhof. Approximate density functional theory applied to molecular quantum dots. J. Chem. Phys., 122:154705, 2005. M. Ernzerhof and Min Zhuang. A density functional method for the calculation of the zero-voltage conductance. Int. J. Quantum Chem., 101:557, 2005. Published online August 2004. M. Zhuang and M. Ernzerhof. Zero-voltage conductance of short gold nano wires. J. Chem. Phys., 120:4921, 2004. S. N. Maximoff, M. Ernzerhof, and G. E. Scuseria. Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional. J. Chem. Phys., 120:2105, 2004.