PUBLICATIONS

2011 Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO2(110) J. Cheng, M. Sulpizi, J. VandeVondele, M. Sprik (submitted) The silica/water interface: how silanols determine the surface acidity and modulate the water properties M. Sulpizi, M.-P. Gaigeot, M. Sprik (submitted) Oxide/water interfaces: how the surface chemistry modifies interfacial water properties M.-P. Gaigeot, M. Sprik, M. Sulpizi (submitted) Activation energy for a model ferrous-ferric half reaction from transition path sampling C. Drechsel-Grau, M. Sprik (submitted) 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] 2010 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] Acidity constants from DFT-based molecular dynamics simulations. M. Sulpizi, M. Sprik, J. Phys.: Condens. Matter 22 , 284116 (2010) [online link] 2009 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] 2008 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] 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] 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] 2007 Free Energy calculation of water addition coupled to reduction of aqueous RuO4- Y.Tateyama, J. Blumberger, T. Ohno, M. Sprik, J. Chem. Physics 126 , 204506 (2007) [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] 2006 Ligand field effects on the aqueous Ru(III)/Ru(II) redox couple from an all-atom density functional theory perspective. R. Ayala, M. Sprik, J. Chem. Theory Comp. 2 , 1403, (2006) [online link] Long range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dications. L. Bernasconi, E. J. Baerends, M. Sprik, J. Phys. Chem. B 110 , 11444 (2006) [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] 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 theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics and redox properties. J. VandeVondele, R. Lynden-Bell, E. J. Meijer, M. Sprik, J. Phys. Chem. B, 110 , 3614 (2006) [online link] Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction. J. Blumberger, M. Sprik, Theor. Chem. Acc. 115 , 113 (2006) [online link] 2005 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] On the position of the highest molecular orbital in aqueous solutions of simple ions. P. Hunt, M. Sprik, ChemPhysChem 6, 1805 (2005) [online link] Ab initio molecular dynamics simulation of redox reactions in solution J. Blumberger, Y. Tateyama, M. Sprik, Comp. Phys. Comm. 169, 256 (2005) [online link] Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles M. J. McGrath, J. I. Siepmann, I-F. W. Kuo, C. J. Mundy, J. VandeVondele, M. Sprik, J. Hutter, F. Mohamed, M. Krack, and M. Parrinello, Comp. Phys. Comm. 169, 289 (2005) [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] Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexa-aquoruthenium(II) in solution. L. Bernasconi, M. Sprik, J. Phys. Chem. B 109, 12222 (2005) [online link] Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: The Marcus perspective. J. Blumberger, M. Sprik, J. Phys. Chem. B 109, 6793 (2005) [online link] A molecular dynamics study of the hydroxyl radical in solution applying self-interaction corrected density functional methods J. VandeVondele, M. Sprik, Phys. Chem. Chem. Phys. 7, 1363 (2005) [online link] The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water J. VandeVondele, F.Mohamed, M. Krack, J. Hutter, M. Sprik, M. Parrinello, J. Chem. Phys. 122, 014515 (2005). [online link] 2004 Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions, L. Bernasconi, J. Blumberger, M. Sprik, R. Vuilleumier, J. Chem. Phys.121, 11885, (2004) [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] Free energy of oxidation of metal aqua ions by an enforced change of Coordination J. Blumberger, M. Sprik, J. Phys. Chem. B. 108,6529 (2004). [online link] Ab initio molecular dynamics study of uracil in aqueous solution M.-P. Gaigeot and M. Sprik, J. Phys. Chem. B 108, 7458 (2004). [online link] Liquid water from first principles, investigation of different sampling approaches I.-F. W. Kuo, C. J. Mundy, M. J. McGrath, J. I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M. L. Klein, F. Mohamed, M. Krack, M. Parrinello, J. Phys. Chem. B 108, 12990 (2004). [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] 2003 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). Molecular dynamics study of electron gas models for liquid water D. Barker and M. Sprik, Mol. Phys. 101, 1183 (2003). Theoretical pKa estimates for solvated P(OH)5 from coordination constrained Car-Parrinello dynamics N. L. Doltsinis and M. Sprik, Phys. Chem. Chem. Phys. 5, 2612, (2003). Thermal versus electronic broadening in the density of states of liquid water P. Hunt, M. Sprik, R. Vuilleumier, Chem. Phys. Lett. 376, 68 (2003). 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] Constrained reaction coordinate dynamics for systems with constraints I. Coluzza, M. Sprik M, G. Ciccotti, Mol. Phys. 101, 2885 (2003). 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] 2002 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] Time and length scales in ab initio molecular dynamics U. Roethlisberger, M. Sprik, J. Hutter in ``Bridging time scales: Molecular simulations for the next decade'', P. Niebala, M. Maraschal, G. Ciccotti (Eds.), Springer Verlag (2002), pag. 413. Electronic control using density functional perturbation methods R. Vuilleumier, M. Sprik, Chem. Phys. Lett. 365, 305 (2002). 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). 2001 Electronic properties of hard and soft ions in solution: Aqueous Na+ and Ag+ compared R. Vuilleumier, M. Sprik, J. Chem. Phys.115(8),3454 (2001). 2000 Structure and phase behaviour of a model clay dispersion: A molecular dynamics investigation S. Kutter, J.-P. Hansen, M. Sprik, and E. Boek, J. Chem. Phys. 112, 311 (2000). Ab initio molecular dynamics simulation of liquids and solutions M. Sprik, Proceedings of the IV Liquid Matter Conference, J. of Phys.; Condens. Matter 12, A161 (2000). New Generalized Gradient Approximation Functionals A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik. J. Chem. Phys. 112, 1670 (2000). Pattern formation in self-assembled soap monolayer on the surface of water: a computer simulation study M. Y. Shelley, M. Sprik, and J. C. Shelley, Langmuir 16,626 (2000). Key Steps of the Cisplatin-DNA Interaction: Density Functional Theory-Based Molecular Dynamics Simulations P. Carloni, M. Sprik, and W. Andreoni, J. Phys. Chem. 104, 823 (2000). Computation of electronic chemical potentials using free energy density functionals R. Vuilleumier, M. Sprik, and A. Alavi, Journal of Molecular Structure (THEOCHEM) 506, 343 (2000). Computation of the pK of liquid water using coordination constraints M. Sprik, Chem. Phys. 258, 139 (2000). Hydrogen elimination and solid-state reaction in hydrogen-bonded systems under pressure: The case of Hbr T. Ikeda, M. Sprik, K. Terakura, and M. Parrinello, J. Phys. Chem. B 104, 11801 (2000). Electronic excitation spectra from time-dependent density functional response theory using plane wave methods N. L. Doltsinis and M. Sprik, Chem. Phys. Lett. 330, 563 (2000). 1999 Pressure-Induced Structural and Chemical Changes of Solid HBr T. Ikeda, M. Sprik, K. Terakura, and M. Parrinello, J. Chem. Phys. 111, 1595 (1999). Conformational and Orientational Order and Disorder in Solid Polytetrafluoroethylene M. Sprik, U. Röthlisberger, and M. L. Klein, Mol.Phys. 97, 355 (1999). 1998 Living Polymers: Ab Initio Molecular Dynamics Study of the Initiation Step in the Polymerization of Isoprene Induced by Ethyl Lithium U. Röthlisberger, M. Sprik, and M. L. Klein. J. Chem. Soc., Faraday Trans. 94, 501 (1998). A Density Functional Study of the Addition of Water to SO3 in the Gas Phase and in Aqueous Solution E. J. Meijer and M. Sprik, J. Phys. Chem. A 102, 2893 (1998). Density Functional Techniques for the Simulation of Chemical Reactions M. Sprik, Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti and D. Coker (World Scientific, Singapore, 1998) pag. 285. Ab Initio Molecular Dynamics Study of the Addition Reaction of Water to Formaldehyde in Sulfuric Acid Solution E. J. Meijer and M. Sprik, J. Am. Soc. Chem. 120, 6345 (1998). Free Energy from Constrained Molecular Dynamics M. Sprik and G. Ciccotti, J. Chem. Phys. 109, 7737 (1998). Coordination Numbers as Reaction Coordinates in Constrained Molecular Dynamics M. Sprik, Proceedings of the Faraday Discussion 110 on Chemical Reactivity Theory (The Royal Society of Chemistry, 1998), 437. Pressure Effects on Hydrogen Bonding in the Disordered Phase of Solid Hbr T. Ikeda, M. Sprik, K. Terakura, and M. Parrinello, Phys. Rev. Lett 81, 4416 (1998). Go back to main page