A hybrid method for solutes in complex solvents: Density
functional theory with empirical force fields, M.
Eichinger, P. Tavan, J. Hutter and M. Parrinello; J. Chem.
Phys.110, 10452-10467
(1999) On-line link
The nature of the hydrated excess proton in
water, D. Marx, M.E. Tuckerman, J. Hutter and M.
Parrinello; Nature397, 601-604
(1999) On-line link
The Gaussian and Augmented-Plane-Wave Density Functional
Method, G. Lippert, J. Hutter and M.
Parrinello; Theor. Chem. Accounts103,
124-140 (1999) On-line
link
1998
Grid-free DFT implementation of local and gradient-corrected XC
functionals, G. Berghold, J. Hutter and M.
Parrinello; Theor. Chem. Accounts99,
344-346 (1998) On-line
link
Molecular dynamics in low-spin excited states, I.
Frank, J. Hutter, D. Marx and M. Parrinello; J. Chem.
Phys.108, 4060-4069
(1998) On-line link
Understanding the nature of water bound to solid acid surfaces:
Ab initio simulation on HSAPO-34, V. Termath, F. Haase, J.
Sauer, J. Hutter and M. Parrinello; J. Am. Chem.
Soc.120, 8512-8516
(1998) On-line link
CO Oxidation on Pt(111): An Ab Initio Density Functional Theory
Study, A. Alavi, Peijun Hu, T. Deutsch, P.L. Silvestrelli
and J. Hutter; Phys. Rev. Lett.80,
3650-3653
(1998) On-line
link
A Comparative Study of O2, CO and NO Binding to
Iron-Porphyrin, C. Rovira, K. Kunc, J. Hutter, P. Ballone
and M. Parrinello; Int. J. Quantum Chem.69, 31-35
(1998) On-line
link
Relativistic separable dual-space Gaussian pseudopotentials from
H to Rn, C. Hartwigsen, S. Goedecker and J.
Hutter; Phys. Rev. B58, 3641-3662
(1998) On-line
link
1997
A hybrid Gaussian and plane wave density functional
scheme, G. Lippert, J. Hutter, and M. Parrinello; Mol.
Phys. 92, 477-488
(1997) On-line
link
Density functional theory-based molecular dynamics simulation of
acid-catalyzed chemical reactions in liquid trioxane, A.
Curioni, M. Sprik, W. Andreoni, H. Schiffer, J. Hutter, and M.
Parrinello; J. Am. Chem. Soc.119, 7218-7229
(1997) On-line
link
Equilibrium geometries and electronic structure of
iron-porphyrin complexes: a density functional study, C.
Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello;
J. Phys. Chem. A101, 8914-8925
(1997) On-line
link
Density functional study of structure and bonding in lithium
clusters Lin; and their oxides LinO,
R.O. Jones, A.I. Lichtenstein, and J. Hutter;
J. Chem. Phys. 106, 4566-4574
(1997) On-line link
Ab Initio Molecular Dynamics Simulation of Methanol Adsorbed in
Chabazite, F. Haase, J. Sauer, and J. Hutter; Chem.
Phys. Lett. 266, 397-402
(1997) On-line
link
