Juerg Hutter
Juerg Hutter
Professor of Chemistry, University of Zurich
Bestätigte E-Mail-Adresse bei chem.uzh.ch - Startseite
TitelZitiert vonJahr
Separable dual-space Gaussian pseudopotentials
S Goedecker, M Teter, J Hutter
Physical Review B 54 (3), 1703, 1996
36091996
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, ...
Computer Physics Communications 167 (2), 103-128, 2005
26862005
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
C Hartwigsen, S Gœdecker, J Hutter
Physical Review B 58 (7), 3641, 1998
25951998
Ab initio molecular dynamics: basic theory and advanced methods
D Marx, J Hutter
Cambridge University Press, 2009
2038*2009
The nature of the hydrated excess proton in water
D Marx, ME Tuckerman, J Hutter, M Parrinello
Nature 397 (6720), 601, 1999
15461999
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
J VandeVondele, J Hutter
The Journal of chemical physics 127 (11), 114105, 2007
13962007
A hybrid Gaussian and plane wave density functional scheme
G Lippert, J Hutter, M Parrinello
Molecular Physics 92 (3), 477-487, 1997
9901997
cp2k: atomistic simulations of condensed matter systems
J Hutter, M Iannuzzi, F Schiffmann, J VandeVondele
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 15-25, 2014
965*2014
Autoionization in liquid water
PL Geissler, C Dellago, D Chandler, J Hutter, M Parrinello
Science 291 (5511), 2121-2124, 2001
6722001
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals
M Sprik, J Hutter, M Parrinello
The Journal of chemical physics 105 (3), 1142-1152, 1996
6651996
CO oxidation on Pt (111): An ab initio density functional theory study
A Alavi, P Hu, T Deutsch, PL Silvestrelli, J Hutter
Physical Review Letters 80 (16), 3650, 1998
5691998
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
G Lippert, J Hutter, M Parrinello
Theoretical Chemistry Accounts 103 (2), 124-140, 1999
4631999
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, M Parrinello
The Journal of chemical physics 122 (1), 014515, 2005
4472005
Equilibrium geometries and electronic structure of iron− porphyrin complexes: A density functional study
C Rovira, K Kunc, J Hutter, P Ballone, M Parrinello
The Journal of Physical Chemistry A 101 (47), 8914-8925, 1997
3901997
A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
M Eichinger, P Tavan, J Hutter, M Parrinello
The Journal of chemical physics 110 (21), 10452-10467, 1999
3811999
Liquid water from first principles: Investigation of different sampling approaches
IFW Kuo, CJ Mundy, MJ McGrath, JI Siepmann, J VandeVondele, M Sprik, ...
The Journal of Physical Chemistry B 108 (34), 12990-12998, 2004
3592004
An efficient orbital transformation method for electronic structure calculations
J VandeVondele, J Hutter
The Journal of chemical physics 118 (10), 4365-4369, 2003
3072003
CPMD Version 3.0
J Hutter, P Ballone, M Bernasconi, P Focher, E Fois, S Goedecker, ...
MPI für Festkörperforschung and IBM Zurich Research Laboratory 1999, 1995
298*1995
Isobaric− isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions
J Schmidt, J VandeVondele, IFW Kuo, D Sebastiani, JI Siepmann, J Hutter, ...
J. Phys. Chem. B 113 (35), 11959-11964, 2009
2952009
Molecular dynamics in low-spin excited states
I Frank, J Hutter, D Marx, M Parrinello
The Journal of chemical physics 108 (10), 4060-4069, 1998
2461998
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