Publications
See aslo my google scholar page.2019
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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), 1-10 [online link]
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Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
M Gierada, F De Proft, M Sulpizi, F Tielens The Journal of Physical Chemistry C [online link]
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The nanoscale structure of the Pt-water double layer under bias revealed
R Khatib, A Kumar, S Sanvito, M Sulpizi, CS Cucinotta arXiv preprint arXiv:1905.11850 [online link]
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Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
Y Fang, D Lesnicki, KJ Wall, MP Gaigeot, M Sulpizi, V Vaida, VH Grassian
The Journal of Physical Chemistry A 123 (5), 983-991 [online link]
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Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au (110) surface at the molecular scale
IL Geada, I Petit, M Sulpizi, F Tielens
Surface Science 677, 271-277 [online link] -
A set-up for simultaneous measurement of second harmonic generation and streaming potential and some test applications
J Lützenkirchen, T Scharnweber, T Ho, A Striolo, M Sulpizi,Ahmed Abdelmonem
Journal of colloid and interface science 529, 294-305 [online link] - Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach
M Sulpizi, J Lützenkirchen
The Journal of Chemical Physics 148 (22), 222836 [online link] - A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using ab initio Molecular Dynamics
D Lesnicki, M Sulpizi
The Journal of Physical Chemistry B [online link] - Insight into induced charges at metal surfaces andbiointerfaces using a polarizable Lennard-Jones potential
Isidro Lorenzo Geada, Hadi Ramezani-Dakhel, Tariq Jamil, Marialore Sulpizi and Hendrik Heinz
NATURE COMMUNICATIONS (2018) 9:716 [online link] - Dynamical Heterogeneities of Rotational Motion in Room Temperature Ionic Liquids Evidenced by Molecular Dynamics Simulations
Kota Usui, Johannes Hunger, Mischa Bonn, and Marialore Sulpizi
The Journal of Chemical Physics 148, 193811, 2018 [online link] - Increased Acid Dissociation at the Quartz/Water Interface
S Parashar, D Lesnicki, M Sulpizi
The journal of physical chemistry letters 9, 2186-2189 [online link]
- Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles
Santosh Kumar Meena, Claire Goldmann, Douga Nassoko, Mahamadou Seydou, Thomas Marchandier, Simona Moldovan, Ovidiu Ersen, François Ribot, Corinne Chanéac, Clément Sanchez, David Portehault, Frederik Tielens, and Marialore Sulpizi
ACS Nano, 2017 DOI: 0.1021/acsnano.7b03616 [online link] - Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions
R. Khatib and M. Sulpizi,
J. Phys. Chem. Lett., 2017, DOI:10.1021/acs.jpclett.7b00207 [online link] - Trimesic acid on Cu in ethanol: potential-dependent transition from 2-D adsorbate to 3-D metal-organic framework
P. Schäfer, A. Lalitha, P. Sebastian, S. K. Meena, J. Feliu, M. Sulpizi, M. A. van der Veen, K.F. Domke,
Journal of Electroanalytical Chemistry DOI:10.1016/j.jelechem.2017.01.025 [online link]
- From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth
S.K. Meena and M. Sulpizi
Angewandte Chemie International Edition DOI: 10.1002/anie.201604594 [online link] - Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water-Air Interface
R. Khatib, T. Hasegawa, M. Sulpizi, E. H. G. Backus, M. Bonn, and Y. Nagata
J. Phys. Chem. C, 2016, 120 (33), 18665–18673 [online link] - pKa at Quartz/Electrolyte Interfaces
M. Pfeiffer-Laplaud, M.-P. Gaigeot, and M. Sulpizi
J. Phys. Chem. Letters 2016 [online link] - A new force field including charge directionality for TMAO in aqueous solution
K. Usui, Y. Nagata, J. Hunger, M. Bonn, and M. Sulpizi J. Chem. Phys. 145(6), 064103 [online link] - Water orientation and hydrogen-bond structure at the fluorite/water interface
R. Khatib, E. H. G. Backus, M. Bonn, M.-J. Perez-Haro, M.-P. Gaigeot and M. Sulpizi Scie. Rep. 2016 [online link] - Molecular Mechanism of Crystal Growth Inhibition at the Calcium
Oxalate/Water Interfaces
L. Salimi Parvaneh, D. Donadio, and M. Sulpizi J. Phys. Chem. C 2016 [online link] - The role of halide ions in the anisotropic growth of gold nanoparticles: a microscopic, atomistic perspective
S. K. Meena, S. Celiksoy, P. Schaefer, A. Henkel, C. Sonnichsen and M. Sulpizi Phys. Chem. Chem. Phys. 2016 [online link]
- The Bi-modal Acidity at the Amorphous Silica/water Interface
M. Pfeiffer-Laplaud, D. Costa, F. Tielens, M.-P. Gaigeot, and M. Sulpizi J. Phys. Chem. C 2015 [online link] - Lipid Carbonyl Groups Terminate the Hydrogen-Bond Network of Membrane-Bound Water
T. Ohto, E.H.G. Backus, C.-S. Hsieh, M. Sulpizi, M. Bonn, Y. Nagata J. Phys. Chem. Lett. 2015 [online link] - Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution
K. Usui, J. Hunger, M. Sulpizi, T. Ohto, M. Bonn, Y. Nagata J. Phys. Chem. B 2015 [online link]
- Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
J. Cheng, X. Liu, J. VandeVondele, M. Sulpizi, and M. Sprik Acc. Chem. Res. 2014 [online link] - Intrinsic Acidity of Surface Sites in Calcium Silicate Hydrates and Its
Implication to Their Electrokinetic Properties
S.V. Churakov, C. Labbez, L. Pegado, and M. Sulpizi J. Phys. Chem. C 2014 [online link] - Interaction of Charged Amino-Acid Side Chains with Ions: An Optimization Strategy for Classical Forcefields
J. Kahlen, L. Salimi, M. Sulpizi, C. Peter, D. Donadio J. Phys. Chem. B 2014 [online link] - The Amorphous Silica-Liquid Water Interface Studied by Ab Initio
Molecular Dynamics (AIMD): Local Organization in a Global Disorder
A. Cimas, F. Tielens, M. Sulpizi, MP Gaigeot, and D. Costa J. Phys.: Condens. Matter 26, 244106 (2014) [online link]
- Understanding the microscopic origin of gold nanoparticles anisotropic growth from molecular
dynamics simulations
S.K. Meena and M. Sulpizi Langmuir 2013 DOI: 10.1021/la403843n [online link] - 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 and M-P. Gaigeot J. Phys. Chem. Lett., 4 (1), 83 (2013), [online link]
- Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water
C. Adriaanse, J. Cheng, V. Chau, M. Sulpizi, J. VandeVondele, and M. Sprik J. Phys. Chem. Lett. 3 (23), 3411 (2012). [online link] - Absolute acidity of clay edge sites from ab-initio simulations
S. Tazi, B. Rotenberg, M. Salanne, M. Sprik, and M. Sulpizi Geochimica et Cosmochimica Acta, 94, 1 (2012) [online link] - Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO2(110)
J. Cheng, M. Sulpizi, J. VandeVondele, M. Sprik ChemCatChem 4 (5) 636 (2012) [online link] - The silica/water interface: how the silanols determine the surface acidity and
modulate the water properties
M. Sulpizi, M.-P. Gaigeot, M. Sprik J. Chem. Theory Comput., 2012, 8 (3),1037 (2012) [online link] - Oxide/water interfaces: how the surface chemistry modifies interfacial water properties
M.-P. Gaigeot, M. Sprik, M. Sulpizi J. Phys. Cond. Matt. 24(12), 124106 (2012) [online link]
- 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 J. Chem. Theory Comp. 7 , 1951 (2011) [online link] - The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode
F. Costanzo, R. G. Della Valle, M. Sulpizi, M. Sprik J. Chem. Phys. 134 , 244508 (2011) [online link]
- Acidity constants from DFT-based molecular dynamics simulations.
M. Sulpizi, M. Sprik, J. Phys.: Condens. Matter 22 , 284116 (2010) [online link]
- Redox potentials and pKa's for benzoquinone from density functional theory based moleular dynamics
J. Cheng, M. Sulpizi, M. Sprik, J. Chem. Phys. 131 , 154504 (2009) [online link] - The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment
energy of the aqueous hydroxide anion.
C. Adriaanse, M. Sulpizi, J. VandeVondele, M. Sprik, J. Am. Chem. Soc. 131 6046 (2009) [online link]
- Acidity constants from vertical energy gaps:
Density functional theory based molecular dynamics implementation.
M. Sulpizi, M. Sprik, Phys. Chem. Chem. Phys. 10 5238 (2008) [online link] - First principle study of alkali-tyrosine complexes: alkali solvation and redox properties
F. Costanzo, M. Sulpizi, R. G. Della Valle, M. Sprik, J. Chem. Theory. Comp. 4 , 1049 (2008) [online link]
- Electron transfer properties from atomistic simulations and density functional theory.
J. VandeVondele, M. Sulpizi, M. Sprik, Chimia 61 , 155 (2007) [online link] - Calculation of redox properties: understanding short and long range effects in rubredoxin.
M. Sulpizi, S. Raugei, J. VandeVondele, P. Carloni, M. Sprik, J. Phys. Chem. B 111 , 3969 (2007) [online link] - Redox free energies and one-electron energy levels in density functional
theory based ab initio molecular dynamics.
J. VandeVondele, R. Ayala, M. Sulpizi, M. Sprik, J. Electroanalytical Chem. 607 , 113 (2007) [online link] - Ab initio molecular dynamics study of ascorbic acid in aqueous solution.
F. Costanzo, M. Sulpizi, R. G. Della Valle, M. Sprik, Mol. Phys. 105 , 17 (2007) [online link]
- From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile.
J. VandeVondele, M. Sulpizi, M. Sprik, Angew. Chem. Int. Ed. 45 , 1936 (2006) [online link]
- Electron Transfer Induced Dissociation of Chloro-Cyano-Phenyl Radical Anion: Driving Chemical Reactions via Charge Restraints.
Sulpizi M.; Laio A, Rothlisberger U, JTCC, 4(4): 985-999 (2005) [online link] - Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states.
Moret ME, Tapavicza E, Guidoni L, Rohrig UF, Sulpizi M, Tavernelli I, Rothlisberger U, Chimia 59 (7-8): 493-498 (2005). [online link] - Optical Properties of molecules in Solution via Hybrid TDDFT/MM Simulations.
Sulpizi M, Röhrig UF, Hutter J, and Rothlisberger U, Int. Journal of Quantum Chemistry, 101(6): 671-682 (2005). [online link]
- A variational definition of Electrostatic Potential Derived Charges.
Laio A, Gervasio FL, VandeVondele J, Sulpizi M, Rothlisberger U, J. Phys.Chem. B 108(23): 7963-7968 (2004). [online link]
- A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution.
Sulpizi M, Carloni P, Hutter J, Rothlisberger U, Phys. Chem. Chem. Phys., 5(21): 4798-4805 (2003). [online link] - Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity.
Piana S, Sulpizi M, Rothlisberger U., Biochemistry-US, 42 (29): 8720-8728 (2003). [online link] - Reaction Mechanism of Caspases: Insights from QM/MM Car-Parrinello Simulations.
Sulpizi M, Laio A, VandeVondele J, Cattaneo A, Rothlisberger U, Carloni, P, Proteins, 52(2): 212-224 (2003). [online link] - Sulpizi M, Rothlisberger U, Carloni P. Molecular dynamics studies of caspase-3.
Sulpizi M, Rothlisberger U, Carloni P., Biophys J. 84(4): 2207-15 (2003). [online link]
- Applications of density functional theory-based methods in medicinal chemistry.
Sulpizi M, Folkers G, Rothlisberger U, Carloni, P and Scapozza, Quant. Struct-Act Rel. 21 (2): 173-181 (2002). [online link] - Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions.
Colombo MC, Guidoni L, Laio A, Magistrato A, Maurer P, Piana S, Rohrig U, Spiegel K, Sulpizi M, VandeVondele J, Zumstein M, Rothlisberger U, Chimia, 56 (1-2): 13-19 (2002). [online link]
- The rational of catalytic activity of Herpes Simplex Virus thymidine kinase: a combined biochemical and quantum chemical study.
Sulpizi M, Schelling P, Folkers G, Carloni P, Scapozza L, J Biol Chem. 276(24):21692-7 (2001). [online link]
- Cation-π versus OH-π interactions in Proteins: a Density Functional Study.
Sulpizi M and Carloni P, J.Phys. Chem. B 104: 10087-10091 (2000). [online link]
1999
- Fermi Surface and gap parameter in high-Tc superconductors: the Stripe Quantum Critical Point scenario.
Caprara S, Di Castro C, Grilli M, Perali A, Sulpizi M., Physica C 317: 230 (1999). [online link] - Single-particle properties of a model for coexisting charge and spin quasi-critical fluctuations coupled to electrons.
Caprara S, Sulpizi M, Bianconi A, Di Castro C, Grilli M, Phys. Rev. B 59: 14980 (1999). [online link]
Contact Dr. Sulpizi with any questions.