Juerg Hutter

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Joost VandeVondeleDeputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH ZurichVerified email at cscs.ch
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
marcella iannuzziUniversity of ZurichVerified email at chem.uzh.ch
Christopher J. MundyPacific Northwest National LaboratoryVerified email at pnnl.gov
Michiel SprikProfessor of Chemistry, University of CambridgeVerified email at cam.ac.uk
Matthias KrackMultiscale Materials Modelling Group, Paul Scherrer Institut (PSI)Verified email at psi.ch
Mauro Del BenBerkeley LabVerified email at lbl.gov
Stefan GoedeckerUniversity of Basel, SwitzerlandVerified email at unibas.ch
Mark E TuckermanNew York UniversityVerified email at nyu.edu
Barbara KirchnerProfessor of Theoretical Chemistry, University of BonnVerified email at thch.uni-bonn.de
Ralph KoitzBachem AG, formerly University of ZurichVerified email at chem.uzh.ch
J. Ilja SiepmannDepts. of Chemistry and of Chem. Eng. & Mats. Sci. and Chemical Theory Center, U. MinnesotaVerified email at umn.edu
Thierry DeutschHead of the MEM laboratory (CEA/UGA, Grenoble, France)Verified email at cea.fr
Jan WilhelmUniversity of RegensburgVerified email at physik.uni-regensburg.de
Alessandro CurioniIBM Fellow - VP Europe & Africa and Director - IBM Research ZurichVerified email at zurich.ibm.com
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryVerified email at epfl.ch
Teodoro LainoIBM Research ZurichVerified email at zurich.ibm.com
Yun DingETH Zurich and Università della Svizzera italianaVerified email at phys.chem.ethz.ch
Christoph DellagoProfessor of Computational Physics, University of ViennaVerified email at univie.ac.at
David ChandlerProfessor of Chemistry, University of California, BerkeleyVerified email at berkeley.edu

Juerg Hutter

Professor of Chemistry, University of Zurich

Verified email at chem.uzh.ch - Homepage

Theoretical Chemistry


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Separable dual-space Gaussian pseudopotentials S Goedecker, M Teter, J Hutter Physical Review B 54 (3), 1703, 1996	6847	1996
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	5231	2005
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn C Hartwigsen, S Gœdecker, J Hutter Physical Review B 58 (7), 3641, 1998	4343	1998
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	3710	2007
Ab initio molecular dynamics: basic theory and advanced methods D Marx, J Hutter Cambridge University Press, 2009	3115*	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	2905*	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	2135	2020
The nature of the hydrated excess proton in water D Marx, ME Tuckerman, J Hutter, M Parrinello Nature 397 (6720), 601-604, 1999	1981	1999
A hybrid Gaussian and plane wave density functional scheme G Lippert, J Hutter, M Parrinello Molecular Physics 92 (3), 477-487, 1997	1793	1997
Autoionization in liquid water PL Geissler, C Dellago, D Chandler, J Hutter, M Parrinello Science 291 (5511), 2121-2124, 2001	871	2001
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	806	1998
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	732	1996
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	692	1999
An efficient orbital transformation method for electronic structure calculations J VandeVondele, J Hutter The Journal of chemical physics 118 (10), 4365-4369, 2003	636	2003
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	575	2010
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	574	2005
Modern methods and algorithms of quantum chemistry D Marx, J Hutter, J Grotendorst Grotendorst, J., Ed 301, 449, 2000	527	2000
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	448	1997
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	440	1999
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	425	2004

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