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Chemistry

D-Index
73
Citations
50975
World Ranking
4857
National Ranking
110

Overview

Jürg Hutter is affiliated with the University of Zurich in Switzerland and has contributed extensively to the field of Physics and Astronomy, with a particular focus on Atomic and Molecular Physics, and Optics. Their research spans multiple subfields including Materials Chemistry, Electrical and Electronic Engineering, Spectroscopy, and Renewable Energy, Sustainability and the Environment.

Their scholarly output includes studies covering advanced chemical physics, quantum chemical spectroscopy, and the application of machine learning techniques in materials science. Key topics addressed in their research are:

  • Advanced Chemical Physics Studies
  • Spectroscopy and Quantum Chemical Studies
  • Machine Learning in Materials Science
  • Advanced NMR Techniques and Applications
  • Molecular Junctions and Nanostructures
  • Electrochemical Analysis and Applications
  • Electrocatalysts for Energy Conversion

Hutter has published multiple papers in well-regarded scientific journals. Some recent publications include:

  • "CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations," 2020, The Journal of Chemical Physics
  • "Modelling electrochemical systems with finite field molecular dynamics," 2020, Journal of Physics Energy
  • "Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations," 2023, Nature Communications
  • "Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms," 2022, Parallel Computing
  • "Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods," 2022, Journal of Chemical Theory and Computation

Their research articles have appeared frequently in the following publication venues:

  • The Journal of Chemical Physics
  • Journal of Chemical Theory and Computation
  • arXiv (Cornell University)
  • Physical Chemistry Chemical Physics
  • Zenodo (CERN European Organization for Nuclear Research)

Hutter collaborates regularly with various co-authors, indicating ongoing research partnerships. Frequent co-authors include:

  • Anna-Sophia Hehn
  • Thomas D. Kühne
  • Ole Schütt
  • Augustin Bussy
  • Frederick Stein

Best Publications

  • Separable dual-space Gaussian pseudopotentials

    S Goedecker;M Teter;M Teter;J Hutter

  • QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

    Joost VandeVondele;Matthias Krack;Fawzi Mohamed;Michele Parrinello

  • Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

    C. Hartwigsen;S. Goedecker;J. Hutter

  • Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

    Joost VandeVondele;Jürg Hutter

  • CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

    Thomas D. Kühne;Marcella Iannuzzi;Mauro Del Ben;Vladimir V. Rybkin

  • Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

    Dominik Marx;Jürg Hutter

  • The nature of the hydrated excess proton in water

    Dominik Marx;Mark E. Tuckerman;Jürg Hutter;Michele Parrinello

  • A hybrid Gaussian and plane wave density functional scheme

    Gerald Lippert;Jurg Hutter;Michele Parrinello

  • Autoionization in Liquid Water

    Phillip L. Geissler;Christoph Dellago;Christoph Dellago;David Chandler;Jürg Hutter

  • CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study

    Ali Alavi;Peijun Hu;Thierry Deutsch;Pier Luigi Silvestrelli

  • The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations

    Gerald Lippert;Jürg Hutter;Michele Parrinello

  • Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals

    Michiel Sprik;Jürg Hutter;Michele Parrinello

  • An efficient orbital transformation method for electronic structure calculations

    Joost VandeVondele;Jürg Hutter

  • Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

    Manuel Guidon;Jürg Hutter;Joost VandeVondele

  • The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

    Joost VandeVondele;Fawzi Mohamed;Fawzi Mohamed;Fawzi Mohamed;Matthias Krack;Matthias Krack;Matthias Krack;Jürg Hutter;Jürg Hutter;Jürg Hutter

  • Equilibrium Geometries and Electronic Structure of Iron-Porphyrin Complexes: A Density Functional Study

    Carme Rovira;Karel Kunc;Jürg Hutter;Pietro Ballone

  • A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields

    M. Eichinger;P. Tavan;J. Hutter;M. Parrinello

  • Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

    Jochen Schmidt;Joost VandeVondele;I-F W. Kuo;Daniel Sebastiani

  • Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.

    Manuel Guidon;Jürg Hutter;Joost VandeVondele

  • Molecular dynamics in low-spin excited states

    Irmgard Frank;Jürg Hutter;Dominik Marx;Michele Parrinello

Frequent Co-Authors

Marcella Iannuzzi
Marcella Iannuzzi University of Zurich
Dominik Marx
Dominik Marx Ruhr University Bochum
Christopher J. Mundy
Christopher J. Mundy Pacific Northwest National Laboratory
Ari P. Seitsonen
Ari P. Seitsonen PSL University
Michiel Sprik
Michiel Sprik University of Cambridge
Barbara Kirchner
Barbara Kirchner University of Bonn
Thomas Greber
Thomas Greber University of Zurich
Ursula Rothlisberger
Ursula Rothlisberger École Polytechnique Fédérale de Lausanne

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