Publications 2005-2008

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, Florian Schiffmann, Jürg Hutter and Joost VandeVondele, Proceedings of Conference "2nd Workshop on Theory Meets Industry Location: Erwin Schrödinger Institut, Vienna, Austria, June 12-14 (2007)", Journal of Physics: Condensed Matter 20, 064206 (2008) On-line link
• Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles, J. Schmidt, J. Hutter, H.-W. Spiess and D. Sebastiani, ChemPhysChem 9, 2313-2316 (2008) On-line link
• Notes on ``Ewald summation of electrostatic multipole interactions up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)], T. Laino and J. Hutter, Journal of Chemical Physics 129, 074102 (2008) On-line link
• Ab initio molecular dynamics using hybrid density functionals, Manuel Guidon, Florian Schiffmann, Jürg Hutter and Joost VandeVondele, Journal of Chemical Physics 128, 214104 (2008) On-line link
• Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA, F. Masson, T. Laino, I. Tavernelli, U. Rothlisberger and J. Hutter, Journal of the American Chemical Society 130, 3443-3450 (2008) On-line link
• Direct energy functional minimization under orthogonality constraints, V. Weber, J. VandeVondele, J. Hutter and AMN Niklasson, Journal of Chemical Physics 128, 084113 (2008) On-line link
• A smooth l₁-norm sparseness function for orbital based linear scaling total energy minimisation Valéry Weber and Jürg Hutter and Joost VandeVondele, Journal of Chemical Physics 128, 064107 (2008) On-line link
• Car-Parrinello molecular dynamics simulations of CaCl₂ aqueous solutions, Teodora Todorova, Philippe H Hünenberger, and Jürg Hutter, Journal of Chemical Theory and Computation 4, 779-789 (2008) On-line link
• Computational study of thymine dimer radical anion splitting in the self-repair process of duplex DNA, Fanny Masson, Teodoro Laino, Ivano Tavernelli, Ursula Röthlisberger and Jürg Hutter, Chimia 62, 439 (2008) On-line link

2007

• Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases, J. VandeVondele, J. Hutter, Journal of Chemical Physics 127, 114105 (2007) On-line link
• Towards a rational design of ruthenium CO2 hydrogenation catalysts by ab initio metadynamics, Atsushi Urakawa, Marcella Iannuzzi, Jürg Hutter and Alfons Baiker, Chemistry - a European Journal 13, 6828-6840 (2007) On-line link
• Inner-shell spectroscopy by the Gaussian and augmented plane wave method, Marcella Iannuzzi and Jürg Hutter, Physical Chemistry Chemical Physics 9, 1599-1610 (2007) On-line link

2006

• Large scale condensed matter calculations using the Gaussian augmented plane waves method, J. VandeVondele, M. Iannuzzi, J. Hutter; Lecture Notes in Physics , Vol. 703, 275-302 (2006), in Computer Simulations in Condensed Matter: From Materials to Chemical Biology - Vol. 1, Mauro Ferrario, Giovanni Ciccotti and Kurt Binder (Eds.) On-line link
• Excited-State Dynamics in Finite Systems and Biomolecules, J. Hutter Lecture Notes in Physics, Vol. 706, 217-226 (2006), in Time-Dependent Density Functional Theory, M.A.L. Marques, C.A. Ullrich, F. Nogueira, A. Rubio, K. Burke, E.K.U. Gross (Eds.) On-line link
• Ionic liquids from Car-Parrinello simulations, part I: Liquid AlCl₃, Barbara Kirchner, Ari P Seitsonen and Jürg Hutter Journal of Physical Chemistry B 110, 11475-11480 (2006) On-line link
• Molecular dynamics simulation of liquid water: Hybrid density functionals, T. Todorova, A. P. Seitsonen, J. Hutter, I-F. W. Kuo and C. J. Mundy Journal of Physical Chemistry B 110, 3685-3691 (2006) On-line link
• Car-Parrinello Molecular Dynamics Simulation of Liquid Formic Acid, I. Bako, J. Hutter and G. Palinkas Journal of Physical Chemistry A 110, 2188-2194 (2006) On-line link
• Density functional embedding for molecular systems, Marcella Iannuzzi, Barbara Kirchner and Jürg Hutter Chemical Physics Letters 421, 16-20 (2006) On-line link
• Simulating Fluid-Phase Equilibria of Water from First Principles, M. J. McGrath, J. I. Siepmann, I-F. W. Kuo, C. J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed and M. Krack Journal of Physical Chemistry A 110, 640-646 (2006) On-line link

2005

• A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations, G. Tabacchi, J. Hutter and C. J. Mundy Journal of Chemical Physics 123, 074108 (2005) On-line link
• Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method, M. Iannuzzi, T. Chassaing, T. Wallman and J. Hutter Chimia 59, 499-503 (2005) On-line link
• Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions, M.J. McGrath, J.I. Siepmann, I.-F. W. Kuo, C. J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed and M. Krack ChemPhysChem 6, 1894-1901 (2005) On-line link
• Car-Parrinello Molecular Dynamics on Massively Parallel Computers, Jürg Hutter and Alessandro Curioni ChemPhysChem 6, 1788-1793 (2005) On-line 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, M. Parrinello Computer Physics Communications 169, 289-294 (2005) On-line link
• CPMD: Car-Parrinello molecular dynamics, Jürg Hutter and M. Iannuzzi, Zeitschrift für Kristallographie 220, 549-551 (2005) On-line link
• Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, J. Vandevondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter Computer Physics Communications 167, 103-128 (2005) On-line link
• Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code, J. Hutter, A. Curioni Parallel Computing 31, 1-17 (2005) On-line link
• Optical properties of molecules in solution via hybrid TDDFT/MM simulations, M. Sulpizi, U. F. Röhrig, J. Hutter and U. Rothlisberger International Journal of Quantum Chemistry 101, 671-682 (2005) On-line link
• Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes, B. Kirchner, M. Reiher, A. Hille, J. Hutter and B.A. Hess Chemistry - a European Journal 11, 574-583 (2005) On-line 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 and M. Parrinello Journal of Chemical Physics 122, 014515 (2005) On-line link