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David Semrouni - Publications

Affiliations: 
University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Theoretical Chemistry
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16 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2014 Semrouni D, Sharma A, Dognon JP, Ohanessian G, Clavaguéra C. Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 10: 3190-9. PMID 26588289 DOI: 10.1021/Ct5004065  0.744
2014 Mondloch JE, Katz MJ, Planas N, Semrouni D, Gagliardi L, Hupp JT, Farha OK. Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse. Chemical Communications (Cambridge, England). 50: 8944-6. PMID 24974960 DOI: 10.1039/C4Cc02401J  0.404
2014 Meng W, League AB, Ronson TK, Clegg JK, Isley WC, Semrouni D, Gagliardi L, Cramer CJ, Nitschke JR. 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. PMID 24446911 DOI: 10.1021/Ja412964R  0.505
2014 Borycz J, Lin LC, Bloch ED, Kim J, Dzubak AL, Maurice R, Semrouni D, Lee K, Smit B, Gagliardi L. CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations Journal of Physical Chemistry C. 118: 12230-12240. DOI: 10.1021/Jp500313J  0.719
2014 Semrouni D, Sharma A, Dognon JP, Ohanessian G, Clavaguéra C. Finite temperature infrared spectra from polarizable molecular dynamics simulations Journal of Chemical Theory and Computation. 10: 3190-3199. DOI: 10.1021/ct5004065  0.688
2014 Semrouni D, Cramer CJ, Gagliardi L. AMOEBA force field parameterization of the azabenzenes Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-014-1590-6  0.61
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). Journal of Chemical Theory and Computation. 9: 3062-71. PMID 26583987 DOI: 10.1021/Ct400237R  0.724
2013 Parks JH, Semrouni D, Clavaguéra C, Ohanessian G. Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part II. Temperature dependence. The Journal of Physical Chemistry. B. 117: 1756-69. PMID 23297809 DOI: 10.1021/Jp3078437  0.757
2013 Semrouni D, Clavaguéra C, Ohanessian G, Parks JH. Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part I. Structures. The Journal of Physical Chemistry. B. 117: 1746-55. PMID 23297778 DOI: 10.1021/Jp3078375  0.775
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab initio extension of the AMOEBA polarizable force field to Fe 2+ Journal of Chemical Theory and Computation. 9: 3062-3071. DOI: 10.1021/ct400237r  0.694
2012 Balaj OP, Semrouni D, Steinmetz V, Nicol E, Clavaguéra C, Ohanessian G. Structure of sodiated polyglycines Chemistry - a European Journal. 18: 4583-4592. PMID 22389058 DOI: 10.1002/Chem.201102812  0.728
2012 Joshi K, Semrouni D, Ohanessian G, Clavaguéra C. Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations. The Journal of Physical Chemistry. B. 116: 483-90. PMID 22087728 DOI: 10.1021/Jp207102V  0.758
2012 Joshi K, Semrouni D, Ohanessian G, Clavaguéra C. Structures and IR spectra of the gramicidin s peptide: Pushing the quest for low-energy conformations Journal of Physical Chemistry B. 116: 483-490. DOI: 10.1021/jp207102v  0.742
2010 Semrouni D, Ohanessian G, Clavaguéra C. Structural, energetic and dynamical properties of sodiated oligoglycines: Relevance of a polarizable force field Physical Chemistry Chemical Physics. 12: 3450-3462. PMID 20355287 DOI: 10.1039/B924317H  0.775
2010 Semrouni D, Balaj OP, Calvo F, Correia CF, Clavagura C, Ohanessian G. Structure of Sodiated Octa-Glycine: IRMPD Spectroscopy and Molecular Modeling Journal of the American Society For Mass Spectrometry. 21: 728-738. PMID 20189824 DOI: 10.1016/J.Jasms.2010.01.029  0.681
2010 Semrouni D, Clavaguéra C, Dognon JP, Ohanessian G. Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine International Journal of Mass Spectrometry. 297: 152-161. DOI: 10.1016/J.Ijms.2010.08.006  0.75
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