Publications 2000-2004

2004

• Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture,
  B. Kirchner and J. Hutter; J. Chem. Phys. 121, 5133-5142 (2004) On-line link
• A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear Ru^II and Fe^II Complexes,
  M. Reiher, B. Kirchner, J. Hutter, D. Sellmann and B.A. Hess; Chem. Eur. J. 10, 4443-4453 (2004) On-line link
• Hydrophobic hydration from Car-Parrinello simulations,
  B. Kirchner, J. Hutter, I.-F.W. Kuo and C.J. Mundy; International Journal of Modern Physics B 18, 1951-1962 (2004) On-line 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 and M. Parrinello; J. Phys. Chem. B 108, 12990-12998 (2004) On-line link
• Hartree-Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems,
  L. Bernasconi, M. Sprik and J. Hutter; Chem. Phys. Lett. 394, 141-146 (2004) On-line link
• Computational Approaches to Activity in Rhodium-Catalysed Hydroformylation,
  D. Gleich and J. Hutter; Chemistry - A European Journal 10, 2435-2444 (2004) On-line link
• s-tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations,
  M. Odelius, B. Kirchner and J. Hutter; J. Phys. Chem. A 108, 2044-2052 (2004) On-line link
• Large Scale Density Functional Calculations,
  J. Hutter; in "Multiscale Modelling and Simulation", S. Attinger, P. Koumoutsakos (Eds.), Lecture Notes in Computational Science and Engineering, 39, Springer, Heidelberg (2004)

2003

• Time dependent density functional theory study of charge-transfer and intra-molecular electronic excitations in acetone-water systems,
  L. Bernasconi, M. Sprik and J. Hutter; J. Chem. Phys. 119, 12417-12431 (2003) On-line link
• A 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,
  U.F. Röhrig, I. Frank, J. Hutter, A. Laio, J. VandeVondele and U. Röthlisberger; ChemPhysChem 4, 1177-1182 (2003) On-line link
• A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution,
  M. Sulpizi, P. Carloni, J. Hutter and U. Röthlisberger; Phys. Chem. Chem. Phys. 5, 4798-4805 (2003) On-line link
• Excited state geometries within time-dependent and restricted open-shell density functional theories,
  M. Odelius, D. Laikov and J. Hutter; J. Mol. Struc. (Theochem) 630, 163-175 (2003) On-line link
• Time and Length Scales in ab initio Molecular Dynamics,
  U. Röthlisberger, M. Sprik and J. Hutter; in "Bridging Time Scales: Molecular Simulations for the Next Decade", P. Nielaba, M. Mareschal, G. Ciccotti (Eds.), Lecture Notes in Physics, LNP 605, Springer, Heidelberg (2002) On-line link
• An efficient orbital transformation method for electronic structure calculations,
  J. VandeVondele and J. Hutter; J. Chem. Phys. 118, 4365-4369 (2003) On-line link
• Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework,
  J. Hutter; J. Chem. Phys. 118, 3928-3934 (2003) On-line link

2002

• Car-Parrinello molecular dynamics simulation of the hydrated calcium ion,
  I. Bakó, J. Hutter and G. Pálinkás; J. Chem. Phys. 117, 9838-9843 (2002) On-line link
• Comment on "Dissociation of Water under Pressure",
  C. Dellago, P.L. Geissler, D. Chandler, J. Hutter and M. Parrinello; Phys. Rev. Lett. 89, 199601 (2002) On-line link
• The structure of a DMSO/Water mixture from Car-Parrinello simulations,
  B. Kirchner and J. Hutter; Chem. Phys. Lett. 364, 497-502 (2002) On-line link
• Classical polarizable force fields parametrized from ab initio calculations,
  G. Tabacchi, C. J. Mundy, J. Hutter and M. Parrinello; J. Chem. Phys. 117, 1416-1433 (2002) On-line link
• Polarized atomic orbitals for linear scaling methods,
  G. Berghold, M. Parrinello and J. Hutter; J. Chem. Phys. 116, 1800-1810 (2002) On-line link

2001

• Autoionization in Liquid Water,
  P.L. Geissler, C. Dellago, D. Chandler, J. Hutter and M. Parrinello; Science 291, 2121-2124 (2001) On-line link
• Structural and Electronic Properties of Cobalt-corrole, Cobalt-corrin and Cobalt-porphyrin,
  C. Rovira, K. Kunc, J. Hutter and M. Parrinello; Inorganic Chemistry 40, 11-17 (2001) On-line link

2000

• Ab initio molecular dynamics: Theory and implementation; Modern Methods and Algorithms of Quantum Chemistry,
  D. Marx and J. Hutter; in J. Grotendorst (Ed.), Forschungszentrum Jülich, NIC Series, Vol. 1, (2000) On-line link
• Soft norm-conserving pseudopotentials for carbon,
  A. Simunek, J. Vackar, K. Kunc and J. Hutter; The European Physical Journal B 14, 245-249 (2000) On-line link
• General and Efficient Algorithms for Obtaining Maximally-Localized Wannier Functions,
  G. Berghold, C. J. Mundy, A. H. Romero, J. Hutter and M. Parrinello; Phys. Rev. B 61, 10040-10048 (2000) On-line link
• Ab initio analysis of proton transfer dynamics in (H₂O)₃H⁺,
  P. L. Geissler, C. Dellago, D. Chandler, J. Hutter and M. Parrinello; Chem. Phys. Lett. 321, 225-230 (2000) On-line link
• Microsolvation and chemical reactivity of sodium and water clusters,
  C. J. Mundy, J. Hutter and M. Parrinello; J. Am. Chem. Soc. 122, 4837-4838 (2000) On-line link