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David Semrouni

Affiliations: 
University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Theoretical Chemistry
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"David Semrouni"
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Parents

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Carine Clavaguéra grad student 2007-2010 Ecole Polytechnique - CNRS
Gilles Ohanessian grad student 2007-2010 Ecole Polytechnique - CNRS
Christopher J. Cramer post-doc 2011- UMN
Laura Gagliardi post-doc 2011- UMN

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Publications

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Semrouni D, Sharma A, Dognon JP, et al. (2014) Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 10: 3190-9
Mondloch JE, Katz MJ, Planas N, et al. (2014) Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse. Chemical Communications (Cambridge, England). 50: 8944-6
Meng W, League AB, Ronson TK, et al. (2014) Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures. Journal of the American Chemical Society. 136: 3972-80
Borycz J, Lin LC, Bloch ED, et al. (2014) CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations Journal of Physical Chemistry C. 118: 12230-12240
Semrouni D, Sharma A, Dognon JP, et al. (2014) Finite temperature infrared spectra from polarizable molecular dynamics simulations Journal of Chemical Theory and Computation. 10: 3190-3199
Semrouni D, Cramer CJ, Gagliardi L. (2014) AMOEBA force field parameterization of the azabenzenes Theoretical Chemistry Accounts. 134
Semrouni D, Isley WC, Clavaguéra C, et al. (2013) Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). Journal of Chemical Theory and Computation. 9: 3062-71
Parks JH, Semrouni D, Clavaguéra C, et al. (2013) Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part II. Temperature dependence. The Journal of Physical Chemistry. B. 117: 1756-69
Semrouni D, Clavaguéra C, Ohanessian G, et al. (2013) Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part I. Structures. The Journal of Physical Chemistry. B. 117: 1746-55
Semrouni D, Isley WC, Clavaguéra C, et al. (2013) Ab initio extension of the AMOEBA polarizable force field to Fe 2+ Journal of Chemical Theory and Computation. 9: 3062-3071
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