PUBLICATIONS
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Selected publications by topic (Dec. 2013)

Electrochemical interfaces: Electrode potentials, pKa and catalysis
  • The electric double layer at a rutile TiO2 water interface modelled using density functional theory based molecular dynamics simulation
    J. Cheng, M. Sprik, J. Phys.: Condens. Matter., (submitted)
  • Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO2(110)
    J. Cheng, M. Sulpizi, J. VandeVondele, M. Sprik, ChemCatChem 4 , 636 (2012) [online link]
  • Alignment of electronic energy levels at electrochemical interfaces
    J. Cheng, M. Sprik, Phys. Chem. Chem. Phys. 14 , 11245 (2012) [online link]
  • Aligning electronic energy levels at the TiO2/H2O interface.
    J. Cheng, M. Sprik, Phys. Rev. B, Rapid Comm. 82 , 081406(R) (2010) [online link]
  • Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics.
    J. Cheng, M. Sprik, J. Chem. Theory Comp. 6 , 880 (2010) [online link]
Mineral-water interfaces: Acidity, adsorption and electrical double layers
  • Understanding surface acidity of gibbsite with first principles molecular dynamics simulations
    X. Liu, J. Cheng, M. Sprik, X. Lu, R. Wang, Geochim. Cosmochim. Acta 120 , 487 (2013) [online link]
  • Acidity of edge surface sites of montmorillonite and kaolinite
    X. Liu, X. Lu, M. Sprik, J. Cheng, E.J. Meijer, R. Wang, Geochim. Cosmochim. Acta 117 , 118 (2013) [online link]
  • The silica/water interface: how silanols determine the surface acidity and modulate the water properties
    M. Sulpizi, M.-P. Gaigeot, M. Sprik J. Chem. Theory Comp. 8 , 1037 (2012) [online link]
  • Adsorption of a sodium ion on a smectite clay from constrained ab initio Molecular Dynamics simulations
    J. L. Suter, E. S. Boek, M. Sprik, J. Phys. Chem. C 112 , 18832 (2008) [online link]
  • Ab initio molecular dynamics study of the hydration of a sodium smectite clay
    E. S. Boek and M. Sprik, J. Phys. Chem. B, 107, 3251 (2003). [online link]
Aqueous solution: Redox potentials, pKa and computational hydrogen electrode
  • The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode
    F. Costanzo, M. Sulpizi, R. G. Della Valle, M. Sprik, J. Chem. Phys. 134 , 244508 (2011) [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]
  • 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]
  • 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]
  • A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution
    R. Ayala, M. Sprik, J. Phys. Chem. B 112 , 257 (2008) [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]
  • Diabatic free energy curves and coordination fluctuations for the aqueous Ag+/Ag2+ redox couple: A biased Born-Oppenheimer molecular dynamics investigation
    J. Blumberger, I. Tavernelli, M. L. Klein, M. Sprik, J. Chem. Phys. 124, 064507 (2006) [online link]
  • Density functional molecular dynamics study of the redox reactions of two anionic aqueous transition metal complexes.
    Y. Tateyama, J. Blumberger, M. Sprik, I. Tavernelli, J. Chem. Phys. 122, 234505 (2005) [online link]
  • Electronic structure and solvation of copper and silver Ions: A theoretical picture of a model aqueous redox reaction
    J. Blumberger, L. Bernasconi, I. Tavernelli, R. Vuilleumier, M. Sprik, J. Am. Chem. Soc. 126, 3928 (2004). [online link]
  • Ab initio molecular dymamics for molecules with variable numbers of electrons
    I. Tavernelli, R. Vuilleumier, M. Sprik, Phys. Rev. Lett. 88(21), 213002/1-4 (2002). [online link]
  • Estimating pKa's for pentaoxyphosphoranes
    J. E. Davies, N. L. Doltsinis, A. J. Kirby, C. D. Roussev and M. Sprik, J. Am. Chem. Soc. 124, 6594 (2002). [online link]
Aqueous solution: Electronic structure and spectroscopy
  • Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water
    C. Adriaanse, J. Cheng, V. Chau, M. Sulpizi, J. Vandevondele, M. Sprik, J. Phys. Chem. Lett. 3 , 3411 (2012) [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]
  • On the position of the highest molecular orbital in aqueous solutions of simple ions.
    P. Hunt, M. Sprik, ChemPhysChem 6, 1805 (2005) [online link]
  • Hartree-Fock exchange in time dependent density functional theory: Application to charge transfer excitations in solvated molecular systems
    L. Bernasconi, M. Sprik, J. Hutter, Chem. Phys. Lett. 394, 141 (2004). [online link]
  • Time-dependent DFT study of charge-transfer and intramolecular electronic excitations in acetone-water systems
    L. Bernasconi, M. Sprik, J. Hutter, J. Chem. Phys. 119,12417 (2003) [online link]
  • Thermal versus electronic broadening in the density of states of liquid water
    P. Hunt, M. Sprik, R. Vuilleumier, Chem. Phys. Lett. 376, 68 (2003). [online link]
Aqueous solution: Vibrational spectroscopy
  • 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, M.-P. Gaigeot, J. Phys. Chem. Lett. 4, 83 (2013) [online link]
  • Infrared spectroscopy of N-methyl-acetamide revisited by ab initio molecular dynamics simulations.
    M.P. Gaigeot, R. Vuilleumier, M. Sprik, D. Borgis, J. Chem. Theory Comput. 1, 772 (2005) [online link]
  • Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil
    M.-P. Gaigeot and M. Sprik, J. Phys. Chem. B 107, 10344 (2003). [online link]

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