Publications by authors named "David Semrouni"

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Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes - a case study of concentrated NaOH.
David Semrouni, Hsiu-Wen Wang, Sue B Clark, Carolyn I Pearce, Katharine Page

Phys Chem Chem Phys· March 2019

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Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions.
Trent R Graham, David Semrouni, Eugene Mamontov, Anibal J Ramirez-Cuesta, Katharine Page

J Phys Chem B· December 2018

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Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse.
Joseph E Mondloch, Michael J Katz, Nora Planas, David Semrouni, Laura Gagliardi

Chem Commun (Camb)· August 2014

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Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations.
David Semrouni, Ashwani Sharma, Jean-Pierre Dognon, Gilles Ohanessian, Carine Clavaguéra

J Chem Theory Comput· August 2014

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Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures.
Wenjing Meng, Aaron B League, Tanya K Ronson, Jack K Clegg, William C Isley, David Semrouni

J Am Chem Soc· March 2014

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Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.).
David Semrouni, William C Isley, Carine Clavaguéra, Jean-Pierre Dognon, Christopher J Cramer

J Chem Theory Comput· July 2013

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Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part I. Structures.
David Semrouni, Carine Clavaguéra, Gilles Ohanessian, Joel H Parks

J Phys Chem B· February 2013

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Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part II. Temperature dependence.
Joel H Parks, David Semrouni, Carine Clavaguéra, Gilles Ohanessian

J Phys Chem B· February 2013

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Structure of sodiated polyglycines.
O Petru Balaj, David Semrouni, Vincent Steinmetz, Edith Nicol, Carine Clavaguéra

Chemistry· April 2012

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Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations.
Kaustubh Joshi, David Semrouni, Gilles Ohanessian, Carine Clavaguéra

J Phys Chem B· January 2012

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Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling.
David Semrouni, O Petru Balaj, Florent Calvo, Catarina F Correia, Carine Clavaguéra

J Am Soc Mass Spectrom· May 2010

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Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field.
David Semrouni, Gilles Ohanessian, Carine Clavaguéra

Phys Chem Chem Phys· April 2010

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