Chair of Theoretical Physics III – Theoretical Physics of Electrified Liquid-Solid Interfaces and RESOLV

Chair of Theoretical Physics III – Theoretical Physics of Electrified Liquid-Solid Interfaces and RESOLV

Publications of the Theoretical Physics of Electrified Liquid-Soild Interfaces

The Publications are published on Google Scholar.

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Title Cited by Year
Revealing the Molecular Interplay of Coverage, Wettability, and Capacitive Response at the Pt (111)-Water Solution Interface under Bias
CS Cucinotta, F Raffone, R Khatib, M Sulpizi
2023
rsc. li/pccp
S Ntim, M Sulpizi
2023
Oxide–and Silicate–Water Interfaces and Their Roles in Technology and the Environment
JL Bañuelos, E Borguet, GE Brown Jr, RT Cygan, JJ DeYoreo, PM Dove, ...
Chemical Reviews, 2023
72023
Molecular dynamics simulations of electrified interfaces including the metal polarisation
S Ntim, M Sulpizi
Physical Chemistry Chemical Physics 25 (34), 22619-22625, 2023
2023
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly
E Rossi, A Ferrarini, M Sulpizi
Physical Chemistry Chemical Physics 25 (8), 6102-6111, 2023
12023
Charging of Dielectric Surfaces in Contact with Aqueous Electrolytes─the Influence of CO2
P Vogel, N Möller, MN Qaisrani, P Bista, SAL Weber, HJ Butt, ...
Journal of the American Chemical Society 144 (46), 21080-21087, 2022
62022
Lower degree of dissociation of pyruvic acid at water surfaces than in bulk
D Lesnicki, V Wank, JD Cyran, EHG Backus, M Sulpizi
Physical Chemistry Chemical Physics 24 (22), 13510-13513, 2022
102022
The nanoscale structure of the Pt-water double layer under bias revealed
R Khatib, A Kumar, S Sanvito, M Sulpizi, CS Cucinotta
Electrochimica Acta 391, 138875, 2021
232021
Role of pH in the synthesis and growth of gold nanoparticles using L-asparagine: a combined experimental and simulation study
R Báez-Cruz, LA Baptista, S Ntim, P Manidurai, S Espinoza, C Ramanan, ...
Journal of Physics: Condensed Matter 33 (25), 254005, 2021
62021
Ab Initio Molecular Dynamics Simulation of Vibrational Energy Relaxation at the Solid/Liquid Interface: Charge Defects at the Fluorite/Water Interface Allow Very …
D Lesnicki, M Sulpizi
High Performance Computing in Science and Engineering'20: Transactions of …, 2021
2021
Effects of shear flow on the structure and dynamics of ionic liquids in a metallic nanoconfinement
S Ntim, M Sulpizi
Physical Chemistry Chemical Physics 23 (42), 24357-24364, 2021
62021
On the origin of controlled anisotropic growth of monodisperse gold nanobipyramids
SK Meena, F Lerouge, P Baldeck, C Andraud, M Garavelli, S Parola, ...
Nanoscale 13 (36), 15292-15300, 2021
42021
Oberflächenladungen an der CaF2‐Wasser‐Grenzfläche erlauben eine sehr schnelle intermolekulare Übertragung von Schwingungsenergie
D Lesnicki, Z Zhang, M Bonn, M Sulpizi, EHG Backus
Angewandte Chemie 132 (31), 13217-13222, 2020
2020
Surface Charges at the CaF2/Water Interface Allow Very Fast Intermolecular Vibrational‐Energy Transfer
D Lesnicki, Z Zhang, M Bonn, M Sulpizi, EHG Backus
Angewandte Chemie International Edition 59 (31), 13116-13121, 2020
112020
Structure and dynamics of solid/liquid interfaces
MP Gaigeot, M Sulpizi
Surface and Interface Science: Volume 7: Liquid and Biological Interfaces 7 …, 2020
22020
JGU-KOMET331SULPIZI: Structure, dynamics and thermodynamics of solid/liquid interfaces
M Sulpizi
AHRP Berichte, 2020
2020
rsc. li/pccp
J Blumberger, MP Gaigeot, M Sulpizi, R Vuilleumier, H Elgabarty, ...
Phys. Chem. Chem. Phys 22, 10373-10392, 2020
2020
Frontiers in molecular simulation of solvated ions, molecules and interfaces
J Blumberger, MP Gaigeot, M Sulpizi, R Vuilleumier
Physical Chemistry Chemical Physics 22 (19), 10393-10396, 2020
42020
Role of image charges in ionic liquid confined between metallic interfaces
S Ntim, M Sulpizi
Physical Chemistry Chemical Physics 22 (19), 10786-10791, 2020
252020
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, 2019
742019
Ionic liquid confined between metallic surfaces: What is the role of image charges?
S Ntim, M Sulpizi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Heterogeneous molecular interactions at the silica/water interface
D Lesnicki, Y Fang, K Wall, S Parashar, MP Gaigeot, V Vaida, V Grassian, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Water at fluorite/water interface: Structure and vibrational spectroscopy from ab initio simulations
M Sulpizi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Water at charged interfaces: Localized vs. delocalized charges
M Sulpizi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
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 123 (28), 17343-17352, 2019
422019
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, 2019
242019
Acidity Descriptors of the Amorphous Silica Surface
F Tielens, M Gierada, F De Proft, M Sulpizi
J. Phys. Chem. C 123, 17343, 2019
2019
Enhanced acid dissociation at the solid/liquid interface
D Lesnicki, M Sulpizi
High Performance Computing in Science and Engineering'18: Transactions of …, 2019
12019
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, 2018
12018
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, ...
Journal of colloid and interface science 529, 294-305, 2018
262018
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), 2018
52018
A microscopic interpretation of pump–probe vibrational spectroscopy using ab initio molecular dynamics
D Lesnicki, M Sulpizi
The Journal of Physical Chemistry B 122 (25), 6604-6609, 2018
182018
Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations
K Usui, J Hunger, M Bonn, M Sulpizi
The Journal of Chemical Physics 148 (19), 2018
192018
Increased acid dissociation at the quartz/water interface
S Parashar, D Lesnicki, M Sulpizi
The Journal of Physical Chemistry Letters 9 (9), 2186-2189, 2018
212018
Multiscale modeling on biological systems.
M Sulpizi, R Faller, S Pantano
Biochemical and biophysical research communications 498 (2), 263, 2018
32018
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
1272018
Nanophase segregation of self-assembled monolayers on gold nanoparticles
SK Meena, C Goldmann, D Nassoko, M Seydou, T Marchandier, ...
ACS nano 11 (7), 7371-7381, 2017
342017
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, SK Meena, J Feliu, M Sulpizi, ...
Journal of Electroanalytical Chemistry 793, 226-234, 2017
52017
Sum frequency generation spectra from velocity–velocity correlation functions
R Khatib, M Sulpizi
The Journal of Physical Chemistry Letters 8 (6), 1310-1314, 2017
402017
Understanding the Formation of a mixed Thiol self-assembled Monolayer: Nanophase Segregation on Gold Surfaces and Nanoparticles
F Tielens, SK Meena, C Goldmann, D Nassoko, M Seydou, T Marchandier, ...
ACS Nano, 7371, 2017
2017
JGU-KOMET331Sulpizi
M Sulpizi
AHRP Berichte, 2017
2017
From gold nanoseeds to nanorods: The microscopic origin of the anisotropic growth
SK Meena, M Sulpizi
Angewandte Chemie 128 (39), 12139-12143, 2016
712016
Molecular dynamics simulations of SFG librational modes spectra of water at the water–air interface
R Khatib, T Hasegawa, M Sulpizi, EHG Backus, M Bonn, Y Nagata
The Journal of Physical Chemistry C 120 (33), 18665-18673, 2016
402016
pKa at Quartz/Electrolyte Interfaces
M Pfeiffer-Laplaud, MP Gaigeot, M Sulpizi
The Journal of Physical Chemistry Letters 7 (16), 3229-3234, 2016
472016
A new force field including charge directionality for TMAO in aqueous solution
K Usui, Y Nagata, J Hunger, M Bonn, M Sulpizi
The Journal of Chemical Physics 145 (6), 2016
92016
Mineral–water interaction
MP Gaigeot, M Sulpizi
Molecular modeling of geochemical reactions: an introduction, 271-309, 2016
82016
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
1252016
Insight on growth mechanism of gold nanorods from molecular dynamics simulations
SK Meena, S Celiksoy, P Schafer, A Henkel, C Sonnichsen, M Sulpizi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016
2016
Molecular mechanism of crystal growth inhibition at the calcium oxalate/water interfaces
LS Parvaneh, D Donadio, M Sulpizi
The Journal of Physical Chemistry C 120 (8), 4410-4417, 2016
142016
JGU-KOMET331-Prof. Sulpizi: Role of the specific interactions at the solid/liquid interface in controlling crystal growth
M Sulpizi
AHRP Berichte, 2016
2016
Microscopic Insights into the Fluorite/Water Interfaces from Vibrational Sum Frequency Generation Spectroscopy
R Khatib, M Sulpizi
High Performance Computing in Science and Engineering´ 16: Transactions of …, 2016
2016
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
1442016
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
1042015
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
782015
Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution
K Usui, J Hunger, M Sulpizi, T Ohto, M Bonn, Y Nagata
The Journal of Physical Chemistry B 119 (33), 10597-10606, 2015
552015
Structure and dynamics of the quasi-liquid-layer on ice Ih
T Kling, M Sulpizi, D Donadio
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015
2015
The fluorite/water interfaces: Structure and spectroscopy from first principles simulations
R Khatib, M Sulpizi
High Performance Computing in Science and Engineering ‘14: Transactions of …, 2014
22014
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
1892014
Understanding the crystal growth inhibition: Role of acetate at the calcium oxalate/water interfaces
LS Parvaneh, D Donadio, M Sulpizi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014
2014
Insights on the microscopic mechanisms of anisotropic growth of gold nanorods from molecular dynamics simulations
SK Meena, M Sulpizi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014
2014
Structure, pKa, and vibrational signatures of oxide/water interfaces, including electrolytes, from first principles DFT-MD simulations
MP Gaigeot, M Sulpizi, M Sprik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014
2014
Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations
MP Gaigeot, M Sulpizi
Journal of Physics: Condensed Matter 26 (24), 240301, 2014
32014
Intrinsic acidity of surface sites in calcium silicate hydrates and its implication to their electrokinetic properties
SV Churakov, C Labbez, L Pegado, M Sulpizi
The journal of physical chemistry C 118 (22), 11752-11762, 2014
622014
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
972014
Interaction of charged amino-acid side chains with ions: An optimization strategy for classical force fields
J Kahlen, L Salimi, M Sulpizi, C Peter, D Donadio
The Journal of Physical Chemistry B 118 (14), 3960-3972, 2014
522014
Interfacial properties of clay minerals: Surface acidity and polarizable force field parametrization from ab-initio simulations
B Rotenberg, S Tazi, M Salanne, V Marry, S Tesson, M Sulpizi, M Sprik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 247, 2014
2014
The Amorphous Silica-Liquid Water Interface studied by Ab Initio Molecular Dynamics (AIMD): Local Organizations in a Global Disorder
F Tielens, A Cimasa, M Sulpizi, MP Gaigeot, D Costa
Journal of Physics: Condensed Matter 26 (24), 244106, 2014
12014
Microscopic characterization of the fluorite/water interface from theory and experiments
R Khatib, MJ Perez-Haro, EHG Backus, MP Gaigeot, M Sulpizi
2014
Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations
SK Meena, M Sulpizi
Langmuir 29 (48), 14954-14961, 2013
1262013
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
1702013
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
912012
Acidity of clay edges from ab-initio simulations
S Tazi, M Salanne, B Rotenberg, P Turq, M Sprik, M Sulpizi
2012
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
952012
Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)
J Cheng, M Sulpizi, J VandeVondele, M Sprik
ChemCatChem 4 (5), 636-640, 2012
712012
Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations
MP Gaigeot, M Sulpizi
Journal of Physics: Condensed Matter 24 (12), 120301, 2012
42012
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
4292012
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
1902012
The silica/water interface: how the silanols determine the surface acidity and modulate the water properties Supplementary Material
M Sulpizi, MP Gaigeot, M Sprik
2012
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
1332011
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
832011
Acidity constants and solvation structures of amino acids via DFTMD
M Mangold, L Rolland, F Costanzo, M Sprik, M Sulpizi, J Blumberger
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 240, 2010
2010
Acidity constants from DFT-based molecular dynamics simulations
M Sulpizi, M Sprik
Journal of Physics: Condensed Matter 22 (28), 284116, 2010
812010
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
1932009
Density functional molecular dynamics calculation of the dissociation constant of liquid water
M Sulpizi, M Sprik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 238, 2009
2009
Density functional characterization of the acidity and redox activity of solid oxide-water interfaces
J Cheng, M Sulpizi, M Sprik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 238, 2009
2009
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
Journal of the American Chemical Society 131 (17), 6046-6047, 2009
582009
First Principles Study of Alkali− Tyrosine Complexes: Alkali Solvation and Redox Properties
F Costanzo, M Sulpizi, R Guido Della Valle, M Sprik
Journal of Chemical Theory and Computation 4 (7), 1049-1056, 2008
142008
COMP 62-Computation of acidity constants in solution from vertical energy gaps
M Sulpizi, A Shah, M Sprik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235, 2008
2008
PHYS 168-Solvation and reactivity of the aqueous hydroxyl radical
C Adriaanse, M Sulpizi, J VandeVondele, M Sprik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235, 2008
2008
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
1462008
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
Journal of Electroanalytical Chemistry 607 (1-2), 113-120, 2007
422007
PHYS 97-Density functional based molecular dynamics simulation of the aqueous hydroxyl and thiyl radical
M Sprik, C Adriaanse, M Sulpizi, J VandeVondele
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 234, 2007
2007
Electron transfer properties from atomistic simulations and density functional theory
J VandeVondele, M Sulpizi, M Sprik
Chimia 61 (4), 155-155, 2007
82007
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
1112007
Abou Hamad, I., 61 Alavi, A., 140 Anderson, AB, 90 Andreaus, B., 121
R Ayala, PB Balbuena, LB Bhuiyan, MD Bronshtein, CR Cabrera, ...
Journal of Electroanalytical Chemistry 607, 184, 2007
2007
Ab initio molecular dynamics study of ascorbic acid in aqueous solution
F Costanzo, M Sulpizi, J Vandevondele, RGD Valle, M Sprik
Molecular Physics 105 (1), 17-23, 2007
192007
From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile
J VandeVondele, M Sulpizi, M Sprik
Angewandte Chemie 118 (12), 1970-1972, 2006
442006
Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints
M Sulpizi, U Rothlisberger, A Laio
Journal of Theoretical and Computational Chemistry 4 (04), 985-999, 2005
32005
Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states
ME Moret, E Tapavicza, L Guidoni, UF Röhrig, M Sulpizi, I Tavernelli, ...
Chimia 59 (7-8), 493-493, 2005
452005
Optical properties of molecules in solution via hybrid TDDFT/MM simulations
M Sulpizi, UF Röhrig, J Hutter, U Rothlisberger
International journal of quantum chemistry 101 (6), 671-682, 2005
622005
A variational definition of electrostatic potential derived charges
A Laio, FL Gervasio, J VandeVondele, M Sulpizi, U Rothlisberger
The Journal of Physical Chemistry B 108 (23), 7963-7968, 2004
502004
Reaction mechanism of caspases: insights from QM/MM Car–Parrinello simulations
M Sulpizi, A Laio, J VandeVondele, A Cattaneo, U Rothlisberger, ...
Proteins: Structure, Function, and Bioinformatics 52 (2), 212-224, 2003
572003
Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity
S Piana, M Sulpizi, U Rothlisberger
Biochemistry 42 (29), 8720-8728, 2003
222003
Molecular dynamics studies of caspase-3
M Sulpizi, U Rothlisberger, P Carloni
Biophysical journal 84 (4), 2207-2215, 2003
432003
TDDFT Spectrosopic Characterization of Aminocoumarins in solution: towards rational probe design?
M Sulpizi, P Carloni, U Rothlisberger
BIOPHYSICAL JOURNAL 84 (2), 345A-345A, 2003
12003
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
782003
Applications of density functional theory‐based methods in medicinal chemistry
M Sulpizi, G Folkers, U Rothlisberger, P Carloni, L Scapozza
Quantitative Structure‐Activity Relationships 21 (2), 173-181, 2002
472002
Reaction mechanism of caspases: Insights from qm/mm car-parrinello simulations
M Sulpizi, U Rothlisberger, A Laio, A Cattaneo, P Carloni
Biophysical Journal 82 (1), 359A-360A, 2002
72002
Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
MC Colombo, M Zumstein, J VandeVondele, M Sulpizi, K Spiegel, ...
Chimia 56 (1-2), 13-13, 2002
822002
Ab initio studies of targets for pharmaceutical intervention
ML Sulpizi
SISSA, 2001
12001
The rational of catalytic activity of herpes simplex virus thymidine kinase: A combined biochemical and quantum chemical study
M Sulpizi, P Schelling, G Folkers, P Carloni, L Scapozza
Journal of Biological Chemistry 276 (24), 21692-21697, 2001
452001
New inside on the Caspase-3 cleavage process by classical and AB initio simulations
M Sulpizi
European Journal of Biochemistry 268 (S1), 256-190, 2001
2001
ENZYME CATALYSIS AND REGULATION-The rational of catalytic activity of herpes simplex virus thymidine kinase. A combined biochemical and quantum chemical study.
M Sulpizi, P Schelling, G Folkers, P Carloni, L Scapozza
Journal of Biological Chemistry 276 (24), 21692-21697, 2001
2001
Cation-π versus OH-π interactions in proteins: a density functional study
M Sulpizi, P Carloni
The Journal of Physical Chemistry B 104 (43), 10087-10091, 2000
332000
Molecular interactions in enzymes: a DFT approach sugar binding to HSV TK
M Sulpizi
SISSA, 1999
1999
Supporting Information On the Origin of Controlled Anisotropic Growth of Monodisperse Gold Nanobipyramids
SK Meena, F Lerouge, P Baldeck, C Andraud, M Garavelli, S Parola, ...
Supporting information for: Aqueous redox chemistry and the electronic band structure of liquid water
C Adriaanse, J Cheng, V Chau, M Sulpizi, J VandeVondele, M Sprik
LCBC
JS Arey, N Ashari Astani, PJ Baudin, S Bhattacharyya, MP Bircher, ...
Lipid Carbonyl Groups Terminate Water Hydrogen-Bond Networkof Membrane-Bound Water
T Ohto, EHG Backus, CS Hsieh, M Sulpizi, M Bonn, Y Nagata
MATERIALS SCIENCE AND CHEMISTRY
M Sulpizi
Supporting information Understanding the microscopic origin of gold nanoparticles anisotropic growth from molecular dynamics simulations.
SK Meena, M Sulpizi
Supporting Information: Sum Frequency Generation spectra from velocity-velocity correlation functions
R Khatib, M Sulpizi
Microscopic characterization of the interfaces CaF2/H2O: VSFG simulations
R Khatib, MJ Perez-Haro, EHG Backus, M Sulpizi
Liquid/Solid interfaces: Structure and dynamics from spectroscopy and simulations--
M Sulpizi, MP Gaigeot