Juerg Hutter
Universität Zürich
H-index: 73
Europe-Switzerland
Top articles of Juerg Hutter
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene | The Journal of Chemical Physics | Frederick Stein Jürg Hutter | 2024/1/14 |
“Quantum-Chemoinformatics” for Design and Discovery of New Molecules and Reactions | Hiroko Satoh Vincenz-Maria Steiner Jürg Hutter | 2024/3/8 | |
Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets | The Journal of Chemical Physics | Augustin Bussy Jürg Hutter | 2024/2/14 |
Radicals in aqueous solution: assessment of density-corrected SCAN functional | Physical Chemistry Chemical Physics | Fabian Belleflamme Jürg Hutter | 2023 |
Ab Initio Molecular Dynamics: A Guide to Applications | Jürg Hutter Marcella Iannuzzi Thomas D Kühne | 2023/1/1 | |
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations | Nature Communications | Zezhu Zeng Felix Wodaczek Keyang Liu Frederick Stein Jürg Hutter | 2023/10/2 |
Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU … | The Journal of Chemical Physics | Augustin Bussy Ole Schütt Jürg Hutter | 2023/4/28 |
Can AI help improve water quality? Towards the prediction of degradation of micropollutants in wastewater | Chimia | Hiroko Satoh Jasmin Hafner Jürg Hutter Kathrin Fenner | 2023/2/22 |
A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory | The Journal of Chemical Physics | Fabian Belleflamme Anna-Sophia Hehn Marcella Iannuzzi Jürg Hutter | 2023/2/7 |
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms | Parallel Computing | Robert Schade Tobias Kenter Hossam Elgabarty Michael Lass Ole Schütt | 2022/7/1 |
Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods | Journal of Chemical Theory and Computation | Anna-Sophia Hehn Beliz Sertcan Fabian Belleflamme Sergey K. Chulkov Matthew B. Watkins | 2022/6 |
Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration | The Journal of Chemical Physics | Frederick Stein Jürg Hutter | 2022/2/21 |
Quantum dynamics of water from Møller-Plesset perturbation theory via a neural network potential | Jinggang Lan David Wilkins Vladimir Rybkin Marcella Iannuzzi Jürg Hutter | 2021/12/30 | |
First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states | The Journal of Chemical Physics | Augustin Bussy Jürg Hutter | 2021/7/21 |
Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems | Physical Chemistry Chemical Physics | Augustin Bussy Jürg Hutter | 2021 |
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations | The Journal of Chemical Physics | Thomas D Kühne Marcella Iannuzzi Mauro Del Ben Vladimir V Rybkin Patrick Seewald | 2020/5/21 |
MP2-and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling | Handbook of Materials Modeling: Methods: Theory and Modeling | Jürg Hutter Jan Wilhelm Vladimir V Rybkin Mauro Del Ben Joost VandeVondele | 2020 |
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder | Physical Chemistry Chemical Physics | Timothy T Duignan Gregory K Schenter John L Fulton Thomas Huthwelker Mahalingam Balasubramanian | 2020 |
Double-hybrid DFT functionals for the condensed phase: Gaussian and plane waves implementation and evaluation | Molecules | Frederick Stein Jürg Hutter Vladimir V Rybkin | 2020/11/6 |
Modelling electrochemical systems with finite field molecular dynamics | Journal of Physics: Energy | Chao Zhang Thomas Sayer Jürg Hutter Michiel Sprik | 2020/7/9 |
Co-Authors
