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Marialore Sulpizi
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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
3522012
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
1712012
Redox potentials and for benzoquinone from density functional theory based molecular dynamics
J Cheng, M Sulpizi, M Sprik
The Journal of chemical physics 131 (15), 154504, 2009
1692009
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
1602013
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
1542014
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
1292008
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
1182016
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), 06B615, 2011
1132011
Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations
SK Meena, M Sulpizi
Langmuir 29 (48), 14954-14961, 2013
1122013
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
1072007
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), 1-10, 2016
1042016
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), 1-14, 2018
972018
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
842015
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
842012
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
832012
Acidity constants from DFT-based molecular dynamics simulations
M Sulpizi, M Sprik
Journal of Physics: Condensed Matter 22 (28), 284116, 2010
782010
Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
MC Colombo, L Guidoni, A Laio, A Magistrato, P Maurer, S Piana, ...
CHIMIA International Journal for Chemistry 56 (1-2), 13-19, 2002
782002
A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution
M Sulpizi, P Carloni, J Hutter, U Rothlisberger
Physical Chemistry Chemical Physics 5 (21), 4798-4805, 2003
772003
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
762014
Absolute pKa 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
762011
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Articles 1–20