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Juerg Hutter
Juerg Hutter
Professor of Chemistry, University of Zurich
Verifisert e-postadresse på chem.uzh.ch - Startside
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Separable dual-space Gaussian pseudopotentials
S Goedecker, M Teter, J Hutter
Physical Review B 54 (3), 1703, 1996
72701996
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
55382005
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
C Hartwigsen, S Gœdecker, J Hutter
Physical Review B 58 (7), 3641, 1998
45441998
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), 2007
40692007
Ab initio molecular dynamics: basic theory and advanced methods
D Marx, J Hutter
Cambridge University Press, 2009
3252*2009
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
3131*2014
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 2020
27122020
The nature of the hydrated excess proton in water
D Marx, ME Tuckerman, J Hutter, M Parrinello
Nature 397 (6720), 601-604, 1999
20141999
A hybrid Gaussian and plane wave density functional scheme
G Lippert, J Hutter, M Parrinello
Molecular Physics 92 (3), 477-487, 1997
19101997
Autoionization in liquid water
PL Geissler, C Dellago, D Chandler, J Hutter, M Parrinello
Science 291 (5511), 2121-2124, 2001
8762001
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
8241998
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
7441996
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, 124-140, 1999
7301999
An efficient orbital transformation method for electronic structure calculations
J VandeVondele, J Hutter
The Journal of chemical physics 118 (10), 4365-4369, 2003
6882003
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
M Guidon, J Hutter, J VandeVondele
Journal of Chemical Theory and Computation 6, 2348-2364, 2010
6272010
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), 2005
5842005
Modern methods and algorithms of quantum chemistry
D Marx, J Hutter, J Grotendorst
Grotendorst, J., Ed 301, 449, 2000
5362000
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
4471997
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
4292004
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
4191999
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Artikler 1–20