Juerg Hutter

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Joost VandeVondeleAssociate Director, Head of the Scientific Software and Libraries unit, 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 L_Sim laboratory (CEA/UGA, INAC, Grenoble)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
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryVerified email at epfl.ch
ali alavidirector, max planck institute for solid state research, stuttgart, and university of cambridgeVerified email at cam.ac.uk
Teodoro LainoIBM Research ZurichVerified email at zurich.ibm.com
Yun DingETH Zurich and Università della Svizzera italianaVerified email at phys.chem.ethz.ch
Jan WilhelmInstitute of Theoretical Physics, University of RegensburgVerified email at physik.uni-regensburg.de
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	4560	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	3529	2005
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn C Hartwigsen, S Gœdecker, J Hutter Physical Review B 58 (7), 3641, 1998	3128	1998
Ab initio molecular dynamics: basic theory and advanced methods D Marx, J Hutter Cambridge University Press, 2009	2424*	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	2028	2007
The nature of the hydrated excess proton in water D Marx, ME Tuckerman, J Hutter, M Parrinello Nature 397 (6720), 601-604, 1999	1707	1999
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	1688*	2014
A hybrid Gaussian and plane wave density functional scheme G Lippert, J Hutter, M Parrinello Molecular Physics 92 (3), 477-487, 1997	1252	1997
Autoionization in liquid water PL Geissler, C Dellago, D Chandler, J Hutter, M Parrinello Science 291 (5511), 2121-2124, 2001	742	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	691	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	660	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	541	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	491	2005
Modern methods and algorithms of quantum chemistry D Marx, J Hutter Grotendorst, J., Ed 301, 449, 2000	477	2000
An efficient orbital transformation method for electronic structure calculations J VandeVondele, J Hutter The Journal of chemical physics 118 (10), 4365-4369, 2003	413	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	412	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	411	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	390	2004
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	358	2010
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, ... The Journal of Physical Chemistry B 113 (35), 11959-11964, 2009	340	2009

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