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Physical Chemistry Chemical Physics : PCCP|February 18, 2021
Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systemsAugustin Bussy, Jürg HutterThe Journal of Chemical Physics|February 14, 2024
Efficient periodic resolution-of-the-identity Hartree-Fock exchange method with k-point sampling and Gaussian basis setsAugustin Bussy, Jürg HutterThe Journal of Chemical Physics|July 23, 2021
First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic statesAugustin Bussy, Jürg HutterThe Journal of Chemical Physics|April 27, 2023
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 accelerated implementationAugustin Bussy, Ole Schütt, Jürg HutterChemistry (Weinheim an Der Bergstrasse, Germany)|May 18, 2004
Computational approaches to activity in rhodium-catalysed hydroformylationDieter Gleich, Jürg HutterPhysical Chemistry Chemical Physics : PCCP|April 13, 2007
Inner-shell spectroscopy by the Gaussian and augmented plane wave methodMarcella Iannuzzi, Jürg HutterThe Journal of Chemical Physics|February 20, 2022
Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method accelerationFrederick Stein, Jürg HutterThe Journal of Chemical Physics|September 25, 2007
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phasesJoost VandeVondele, Jürg HutterThe Journal of Chemical Physics|February 20, 2008
A smooth script-l1-norm sparseness function for orbital based linear scaling total energy minimizationValéry Weber, Jürg HutterPhysical Chemistry Chemical Physics : PCCP|July 27, 2023
Radicals in aqueous solution: assessment of density-corrected SCAN functionalFabian Belleflamme, Jürg HutterPageof 10