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Number of items: 35.

VandeVondele, J; Borštnik, U; Hutter, J (2012). Linear scaling self-consistent field calculations with millions of atoms in the condensed phase. Journal of Chemical Theory and Computation, 8(10):3565-3573.

Marsalek, O; Elles, C G; Pieniazek, P A; Pluharova, E; VandeVondele, J; Bradforth, S E; Jungwirth, P (2011). Chasing charge localization and chemical reactivity following photoionization in liquid water. Journal of Chemical Physics, 135(22):224510.

Watkins, M; Pan, D; Wang, E G; Michaelides, A; VandeVondele, J; Slater, B (2011). Large variation of vacancy formation energies in the surface of crystalline ice. Nature Materials, 10(10):794-798.

Baarman, K; VandeVondele, J (2011). A comparison of accelerators for direct energy minimization in electronic structure calculations. Journal of Chemical Physics, 134(24):244104.

Donten, M L; Hamm, P; VandeVondele, J (2011). A consistent picture of the proton release mechanism of oNBA in water by ultrafast spectroscopy and ab initio molecular dynamics. Journal of Physical Chemistry. B, 115(5):1075-1083.

Schiffmann, F; VandeVondele, J; Hutter, J; Wirz, R; Urakawa, A; Baiker, A (2010). Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface. Journal of Physical Chemistry C, 114(18):8398-8404.

Schiffmann, F; VandeVondele, J; Hutter, J; Urakawa, A; Wirz, R; Baiker, A (2010). An atomistic picture of the regeneration process in dye sensitized solar cells. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 107(11):4830-4833.

Guidon, M; Hutter, J; VandeVondele, J (2010). Auxiliary density matrix methods for Hartree-Fock exchange calculations. Journal of Chemical Theory and Computation, 6(8):2348-2364.

Marsalek, O; Frigato, T; VandeVondele, J; Bradforth, S E; Schmidt, B; Schutte, C; Jungwirth, P (2010). Hydrogen forms in water by proton transfer to a distorted electron. Journal of Physical Chemistry. B, 114(2):915-920.

Hesske, H; Urakawa, A; VandeVondele, J; Baiker, A (2010). Insight into fundamental, overtone, and combination IR bands of surface and bulk Ba(NO3)2 by ab initio molecular dynamics. Journal of Physical Chemistry. C, 114(35):15042-15048.

Watkins, M; VandeVondele, J; Slater, B (2010). Point defects at the ice (0001) surface. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 107(28):12429-12434.

Paier, J; Diaconu, C V; Scuseria, G E; Guidon, M; VandeVondele, J; Hutter, J (2009). Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets. Physical Review B, 80(17):174114.

Guidon, M; VandeVondele, J; Hutter, J (2009). Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets. Journal of Chemical Theory and Computation, 5(11):3010-3021.

Schmidt, J; VandeVondele, J; Kuo, I F W; Sebastiani, D; Siepmann, J I; Hutter, J; Mundy, C J (2009). Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry. B, 113(35):11959-11964.

Trinh, T T; Jansen, A P J; van Santen, R A; VandeVondele, J; Meijer, E J (2009). Effect of Counter Ions on the Silica Oligomerization Reaction. ChemPhysChem, 10(11):1775-1782.

Adriaanse, C; Sulpizi, M; VandeVondele, J; Sprik, M (2009). The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion. Journal of the American Chemical Society, 131(17):6046-6047.

Anderson, K E; Siepmann, J I; McMurry, P H; VandeVondele, J (2008). Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters. Journal of the American Chemical Society, 130(43):14144-14147.

Frigato, T; VandeVondele, J; Schmidt, B; Schuette, C; Jungwirth, P (2008). Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state. Journal of Physical Chemistry. A, 112(27):6125-6133.

Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J (2008). Ab initio molecular dynamics using hybrid density functionals. Journal of Chemical Physics, 128(21):214104.

Pieniazek, P A; VandeVondele, J; Jungwirth, P; Krylov, A I; Bradforth, S E (2008). Electronic structure of the water dimer cation. Journal of Physical Chemistry. A, 112(27):6159-6170.

Schiffmann, F; Hutter, J; VandeVondele, J (2008). Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface. Journal of Physics: Condensed Matter, 20(6):064206.

Weber, V; VandeVondele, J; Hutter, J; Niklasson, A M N (2008). Direct energy functional minimization under orthogonality constraints. Journal of Chemical Physics, 128(8):084113.

Leenders, E J M; VandeVondele, J; Bolhuis, P G; Meijer, E J (2007). Solvation of p-coumaric acid in water. Journal of Physical Chemistry. B, 111(48):13591-13599.

VandeVondele, J; Hutter, J (2007). Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. Journal of Chemical Physics, 127(11):114105.

Sulpizi, M; Raugei, S; VandeVondele, J; Carloni, P; Sprik, M (2007). Calculation of redox properties: understanding short- and long-range effects in rubredoxin. Journal of Physical Chemistry. B, 111(15):3969-3976.

VandeVondele, J; Sulpizi, M; Sprik, M (2007). Electron transfer properties from atomistic simulations and density functional theory. CHIMIA International Journal for Chemistry, 61(4):155-158.

Costanzo, F; Sulpizi, M; VandeVondele, J; Della Valle, R G; Sprik, M (2007). Ab initio molecular dynamics study of ascorbic acid in aqueous solution. Molecular Physics, 105(1):17-23.

VandeVondele, J; Ayala, R; Sulpizi, M; Sprik, M (2007). Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics. Journal of Electroanalytical Chemistry, 607(1-2):113-120.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2005). Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions. ChemPhysChem, 6(9):1894-1901.

VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications, 167(2):103-128.

VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M (2005). The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. Journal of Chemical Physics, 122(1):014515.

McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M (2005). Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles. Computer Physics Communications, 169(1-3):289-294.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Röhrig, U F; Frank, I; Hutter, J; Laio, A; VandeVondele, J; Röthlisberger, U (2003). QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water. ChemPhysChem, 4(11):1117-1182.

This list was generated on Sun Jul 23 13:15:31 2017 CEST.