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
Mark E TuckermanNew York UniversityVerified email at nyu.edu
Stefan GoedeckerUniversity of Basel, SwitzerlandVerified email at unibas.ch
Barbara KirchnerProfessor of Theoretical Chemistry, University of BonnVerified email at thch.uni-bonn.de
Thierry DeutschHead of the MEM laboratory (CEA/UGA, Grenoble, France)Verified email at cea.fr
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
Alessandro CurioniIBM Fellow - VP Europe & Africa and Director - IBM Research ZurichVerified email at zurich.ibm.com
Jan WilhelmUniversity of RegensburgVerified email at physik.uni-regensburg.de
ali alavidirector, max planck institute for solid state research, stuttgart, and university of cambridgeVerified email at cam.ac.uk
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
Wanda AndreoniProfessor of PhysicsVerified email at epfl.ch

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	5203	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	4025	2005
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn C Hartwigsen, S Gœdecker, J Hutter Physical Review B 58 (7), 3641, 1998	3475	1998
Ab initio molecular dynamics: basic theory and advanced methods D Marx, J Hutter Cambridge University Press, 2009	2645*	2009
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	2467	2007
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	2061*	2014
The nature of the hydrated excess proton in water D Marx, ME Tuckerman, J Hutter, M Parrinello Nature 397 (6720), 601-604, 1999	1783	1999
A hybrid Gaussian and plane wave density functional scheme G Lippert, J Hutter, M Parrinello Molecular Physics 92 (3), 477-487, 1997	1406	1997
Autoionization in liquid water PL Geissler, C Dellago, D Chandler, J Hutter, M Parrinello Science 291 (5511), 2121-2124, 2001	786	2001
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	714	1996
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	708	1998
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	582	1999
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	519	2005
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), 194103, 2020	502	2020
Modern methods and algorithms of quantum chemistry D Marx, J Hutter Grotendorst, J., Ed 301, 449, 2000	496	2000
An efficient orbital transformation method for electronic structure calculations J VandeVondele, J Hutter The Journal of chemical physics 118 (10), 4365-4369, 2003	480	2003
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	425	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	420	1999
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	409	2010
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	409	2004

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