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Number of items: 72.

Pousa, C; Hutter, J; Vandevondele, J (2013). Improving communication performance of sparse linear algebra for an atomistic simulation application. In: International Conference on Parallel Programming – ParCo 2013, Garching, Germany, 10 September 2013 - 13 September 2013, 405-414.

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.

Bonnet, M L; Iannuzzi, M; Sebastiani, D; Hutter, J (2012). Local disorder in lithium imide from density functional simulation and NMR spectroscopy. Journal of Physical Chemistry C, 116(35):18577-18583.

Ding, Y; Iannuzzi, M; Hutter, J (2012). Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh. Journal of Physics: Condensed Matter, 24(44):445002.

Iannuzzi, M; Hutter, J (2011). Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations. Surface Science, 605(15-16):1360-1368.

Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of Boron Nitride Nanomesh Interacting with Water. Journal of Physical Chemistry C, 115(28):13685-13692.

Satoh, H; Manabe, S; Ito, Y; Luethi, H P; Laino, T; Hutter, J (2011). Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups. Journal of the American Chemical Society, 133(14):5610-5619.

Matyus, E; Hutter, J; Muller-Herold, U; Reiher, M (2011). Extracting elements of molecular structure from the all-particle wave function. Journal of Chemical Physics, 135(20):204302.

Ding, Y; Iannuzzi, M; Hutter, J (2011). Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen. CHIMIA International Journal for Chemistry, 65(4):256-259.

Matyus, E; Hutter, J; Mueller-Herold, U; Reiher, M (2011). On the emergence of molecular structure. Physical Review A, 83(5):082512.

Murdachaew, G; Mundy, C J; Schenter, G K; Laino, T; Hutter, J (2011). Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. Journal of Physical Chemistry. A, 115(23):6046-6053.

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.

Ma, H; Brugger, T; Berner, S; Ding, Y; Iannuzzi, M; Hutter, J; Osterwalder, J; Greber, T (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.

Brugger, T; Ma, H; Iannuzzi, M; Berner, S; Winkler, A; Hutter, J; Osterwalder, J; Greber, T (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie Internationale Edition, 49(35):6120-6124.

Mundy, C J; Kathmann, S M; Schenter, G K; Rousseau, R; VondeVondele, J; Hutter, J (2010). Toward an understanding of complex chemical systems. SciDAC Review, 17:10-21.

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.

Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroquier, M (2009). Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. Journal of Chemical Physics, 131(1):014106.

Bruschi, M; Limacher, P A; Hutter, J; Luethi, H P (2009). A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems. Journal of Chemical Theory and Computation, 5(3):506-514.

Satoh, H; Hutter, J; Luethi, H P; Manabe, S; Ishii, K; Ito, Y (2009). Low-Barrier Pathway for endo-Cleavage Induced Anomerization of Pyranosides with N-Benzyl-2,3-trans-oxazolidinone Groups. European Journal of Organic Chemistry, 2009(8):1127-1131.

Marx, D; Hutter, J (2009). Ab initio molecular dynamics: basic theory and advanced methods. Cambridge: Cambridge University Press.

Masson, F; Laino, T; Rothlisberger, U; Hutter, J (2008). A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase. ChemPhysChem, 10(2):400-410.

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

Todorova, T; Hünenberger, P H; Hutter, J (2008). Car-Parrinello molecular dynamics simulations of CaCl2 aqueous solutions. Journal of Chemical Theory and Computation, 4(5):779-789.

Weber, V; Hutter, J (2008). A smooth l1-norm sparseness function for orbital based linear scaling total energy minimization. Journal of Chemical Physics, 128(6):064107.

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.

Schmidt, J; Hutter, J; Spiess, H W; Sebastiani, D (2008). Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles. ChemPhysChem, 9(16):2313-2316.

Masson, F; Laino, T; Tavernelli, I; Rothlisberger, U; Hutter, J (2008). Computational study of Thymine dimer radical anion splitting in the self-repair process of duplex DNA. Journal of the American Chemical Society, 130(11):3443-3450.

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.

Laino, T; Hutter, J (2008). Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)]. Journal of Chemical Physics, 129(7):074102.

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.

Iannuzzi, M; Hutter, J (2007). Inner-shell spectroscopy by the Gaussian and augmented plane wave method. Physical Chemistry Chemical Physics (PCCP), 9(13):1599-1610.

Urakawa, A; Iannuzzi, M; Hutter, J; Baiker, A (2007). Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics. Chemistry - A European Journal, 13(24):6828-6840.

Bakó, I; Hutter, J; Pálinkás, G (2006). Car-Parrinello molecular dynamics simulation of liquid formic acid. Journal of Physical Chemistry. A, 110(6):2188-2194.

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.

Iannuzzi, M; Kirchner, B; Hutter, J (2006). Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.

Kirchner, B; Seitsonen, A P; Hutter, J (2006). Ionic liquids from Car-Parrinello simulations, part I: Liquid AlCl3. Journal of Physical Chemistry. B, 110(23):11475-11480.

Todorova, T; Seitsonen, A P; Hutter, J; Kuo, I F W; Mundy, C J (2006). Molecular dynamics simulation of liquid water: Hybrid density functionals. Journal of Physical Chemistry. B, 110(8):3685-3691.

Hutter, J; Curioni, A (2005). Car-Parrinello molecular dynamics on massively parallel computers. ChemPhysChem, 6(9):1788-1793.

Hutter, J; Curioni, A (2005). Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code. Parallel Computing, 31(1):1-17.

Tabacchi, G; Hutter, J; Mundy, C J (2005). A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations. Journal of Chemical Physics, 123(7):074108.

Hutter, J; Iannuzzi, M (2005). CPMD: Car-Parrinello molecular dynamics. Zeitschrift für Kristallographie, 220(5/6/20):549-551.

Kirchner, B; Reiher, M; Hille, A; Hutter, J; Hess, B A (2005). Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry - A European Journal, 11(2):574-583.

Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J (2005). Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA International Journal for Chemistry, 59(7):499-503.

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.

Sulpizi, M; Rohrig, U F; Hutter, J; Röthlisberger, U (2005). Optical properties of molecules in solution via hybrid TDDFT/MM simulations. International Journal of Quantum Chemistry, 101(6):671-682.

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.

Reiher, M; Kirchner, B; Hutter, J; Sellmann, D; Hess, B A (2004). A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. Chemistry - A European Journal, 10(18):4443-4453.

Bernasconi, L; Sprik, M; Hutter, J (2004). Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems. Chemical Physics Letters, 394(1-3):141-146.

Kirchner, B; Hutter, J; Kuo, I F W; Mundy, C J (2004). Hydrophobic hydration from Car-Parrinello simulations. International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 18(14):1951-1962.

Gleich, D; Hutter, J (2004). Computational approaches to activity in rhodium-catalysed hydroformylation. Chemistry - A European Journal, 10(10):2435-2444.

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.

Kirchner, B; Hutter, J (2004). Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture. Journal of Chemical Physics, 121(11):5133-5142.

Odelius, M; Kirchner, B; Hutter, J (2004). s-tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations. Journal of Physical Chemistry. A, 108(11):2044-2052.

Bernasconi, L; Sprik, M; Hutter, J (2003). Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems. Journal of Chemical Physics, 119(23):12417.

Odelius, M; Laikov, D; Hutter, J (2003). Excited state geometries within time-dependent and restricted open-shell density functional theories. Journal of Molecular Structure THEOCHEM, 630(1-3):163-175.

Sulpizi, M; Carloni, P; Hutter, J; Röthlisberger, U (2003). A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution. Physical Chemistry Chemical Physics (PCCP), 5(21):4798-4805.

VandeVondle, J; Hutter, J (2003). An efficient orbital transformation method for electronic structure calculations. Journal of Chemical Physics, 118(10):4365-4369.

Hutter, J (2003). Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework. Journal of Chemical Physics, 118(9):3928.

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.

Kirchner, B; Hutter, J (2002). The structure of a DMSO–water mixture from Car–Parrinello simulations. Chemical Physics Letters, 364(5-6):497-502.

Berghold, G; Parrinello, M; Hutter, J (2002). Polarized atomic orbitals for linear scaling methods. Journal of Chemical Physics, 116(5):1800-1810.

Bakó, I; Hutter, J; Pálinkás, G (2002). Car–Parrinello molecular dynamics simulation of the hydrated calcium ion. Journal of Chemical Physics, 117(21):9838-9843.

Tabacchi, G; Mundy, C J; Hutter, J; Parrinello, M (2002). Classical polarizable force fields parametrized from ab initio calculations. Journal of Chemical Physics, 117(4):1416-1433.

Dellago, C; Geissler, P L; Chandler, D; Hutter, J; Parrinello, M (2002). Comment on “Dissociation of Water under Pressure”. Physical Review Letters, 89(19):199601.

Geissler, P L; Dellago, C; Chandler, D; Hutter, J; Parrinello, M (2001). Autoionization in liquid water. Science, 291(5511):2121-2124.

Rovira, C; Kunc, K; Hutter, J; Parrinello, M (2001). Structural and electronic properties of co-corrole, co-corrin, and co-porphyrin. Inorganic Chemistry, 40(1):11-17.

This list was generated on Wed Jul 26 13:34:23 2017 CEST.