Marialore Sulpizi

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Marie-Pierre Gaigeot, ProfessorUniversité d'Evry val d'Essonne Paris, FranceE-mail confirmado em univ-evry.fr
Joost VandeVondeleDeputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH ZurichE-mail confirmado em cscs.ch
Dr. Santosh Kumar MeenaAssistant Professor, Chemical Engineering, IIT RoparE-mail confirmado em iitrpr.ac.in
Mischa BonnDirector, Dept. Molecular Spectroscopy, Max Planck Institute for Polymer Research, Mainz, GermanyE-mail confirmado em mpip-mainz.mpg.de
Frederik TielensVrije Universiteit BrusselE-mail confirmado em vub.be
Jun Cheng (程俊）Xiamen UniversityE-mail confirmado em xmu.edu.cn
Alessandro LaioSISSAE-mail confirmado em sissa.it
Yuki NagataMax-Planck Institute for Polymer ResearchE-mail confirmado em mpip-mainz.mpg.de
Mathieu SalanneSorbonne Université & Institut Universitaire de FranceE-mail confirmado em sorbonne-universite.fr
Jochen BlumbergerUniversity College LondonE-mail confirmado em ucl.ac.uk
Benjamin RotenbergCNRS Researcher at Sorbonne UniversitéE-mail confirmado em sorbonne-universite.fr
Johannes HungerMax Planck Institute for Polymer ResearchE-mail confirmado em mpip-mainz.mpg.de
Juerg HutterProfessor of Chemistry, University of ZurichE-mail confirmado em chem.uzh.ch
Leonardo GuidoniUniversità degli Studi de L'AquilaE-mail confirmado em univaq.it
Stefano pianaResearch Fellow, DE Shaw ResearchE-mail confirmado em deshaw.com
Davide DonadioUniversity of California DavisE-mail confirmado em ucdavis.edu
Simone RaugeiPacific Northwest National LaboratoryE-mail confirmado em pnnl.gov
Alessandra MagistratoResearch Director, CNR-IOM at SISSAE-mail confirmado em sissa.it
Christophe LabbezCNRS, Université de BourgogneE-mail confirmado em u-bourgogne.fr
Francesco Luigi GervasioProfessor of Pharmaceutical Sciences at University of Geneva & Professor of Chemistry UCLE-mail confirmado em unige.ch

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Marialore Sulpizi

Ruhr Universität Bochum

E-mail confirmado em ruhr-uni-bochum.de

ab initio molecular dynamics Density Functional Theory Interfaces Free energy calculations vibrational spectroscopy


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The silica–water interface: how the silanols determine the surface acidity and modulate the water properties M Sulpizi, MP Gaigeot, M Sprik Journal of chemical theory and computation 8 (3), 1037-1047, 2012	486	2012
Redox potentials and acidity constants from density functional theory based molecular dynamics J Cheng, X Liu, J VandeVondele, M Sulpizi, M Sprik Accounts of Chemical Research 47 (12), 3522-3529, 2014	230	2014
Oxide/water interfaces: how the surface chemistry modifies interfacial water properties MP Gaigeot, M Sprik, M Sulpizi Journal of Physics: Condensed Matter 24 (12), 124106, 2012	215	2012
Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics J Cheng, M Sulpizi, M Sprik The Journal of chemical physics 131 (15), 2009	212	2009
Vibrational sum frequency generation spectroscopy of the water liquid–vapor interface from density functional theory-based molecular dynamics simulations M Sulpizi, M Salanne, M Sprik, MP Gaigeot The journal of physical chemistry letters 4 (1), 83-87, 2013	183	2013
The role of halide ions in the anisotropic growth of gold nanoparticles: a microscopic, atomistic perspective SK Meena, S Celiksoy, P Schäfer, A Henkel, C Sönnichsen, M Sulpizi Physical Chemistry Chemical Physics 18 (19), 13246-13254, 2016	163	2016
Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation M Sulpizi, M Sprik Physical Chemistry Chemical Physics 10 (34), 5238-5249, 2008	157	2008
The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode F Costanzo, M Sulpizi, RGD Valle, M Sprik The Journal of Chemical Physics 134 (24), 2011	153	2011
Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential IL Geada, H Ramezani-Dakhel, T Jamil, M Sulpizi, H Heinz Nature communications 9 (1), 716, 2018	152	2018
Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations SK Meena, M Sulpizi Langmuir 29 (48), 14954-14961, 2013	149	2013
Water orientation and hydrogen-bond structure at the fluorite/water interface R Khatib, EHG Backus, M Bonn, MJ Perez-Haro, MP Gaigeot, M Sulpizi Scientific reports 6 (1), 24287, 2016	143	2016
Bimodal acidity at the amorphous silica/water interface M Pfeiffer-Laplaud, D Costa, F Tielens, MP Gaigeot, M Sulpizi The Journal of Physical Chemistry C 119 (49), 27354-27362, 2015	127	2015
Calculation of redox properties: Understanding short-and long-range effects in rubredoxin M Sulpizi, S Raugei, J VandeVondele, P Carloni, M Sprik The Journal of Physical Chemistry B 111 (15), 3969-3976, 2007	116	2007
The amorphous silica–liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder Á Cimas, F Tielens, M Sulpizi, MP Gaigeot, D Costa Journal of Physics: Condensed Matter 26 (24), 244106, 2014	110	2014
Absolute acidity of clay edge sites from ab-initio simulations S Tazi, B Rotenberg, M Salanne, M Sprik, M Sulpizi Geochimica et Cosmochimica Acta 94, 1-11, 2012	102	2012
Aqueous redox chemistry and the electronic band structure of liquid water C Adriaanse, J Cheng, V Chau, M Sulpizi, J VandeVondele, M Sprik The journal of physical chemistry letters 3 (23), 3411-3415, 2012	94	2012
The puzzling issue of silica toxicity: are silanols bridging the gaps between surface states and pathogenicity? C Pavan, M Delle Piane, M Gullo, F Filippi, B Fubini, P Hoet, CJ Horwell, ... Particle and fibre toxicology 16, 1-10, 2019	93	2019
Lipid carbonyl groups terminate the hydrogen bond network of membrane-bound water T Ohto, EHG Backus, CS Hsieh, M Sulpizi, M Bonn, Y Nagata The Journal of Physical Chemistry Letters 6 (22), 4499-4503, 2015	86	2015
Absolute pK_a Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation M Mangold, L Rolland, F Costanzo, M Sprik, M Sulpizi, J Blumberger Journal of chemical theory and computation 7 (6), 1951-1961, 2011	86	2011
Acidity constants from DFT-based molecular dynamics simulations M Sulpizi, M Sprik Journal of Physics: Condensed Matter 22 (28), 284116, 2010	83	2010

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