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), 2020
1734 2020 Tunable non-integer high-harmonic generation in a topological insulator CP Schmid, L Weigl, P Grössing, V Junk, C Gorini, S Schlauderer, S Ito, ...
Nature 593 (7859), 385-390, 2021
130 2021 Toward GW calculations on thousands of atoms J Wilhelm, D Golze, L Talirz, J Hutter, CA Pignedoli
Journal of Physical Chemistry Letters 9 (2), 306-312, 2018
120 2018 On-surface light-induced generation of higher acenes and elucidation of their open-shell character JI Urgel, S Mishra, H Hayashi, J Wilhelm, CA Pignedoli, ...
Nature Communications 10 (1), 861, 2019
119 2019 GW in the Gaussian and plane waves scheme with application to linear acenes J Wilhelm, M Del Ben, J Hutter
Journal of Chemical Theory and Computation 12 (8), 3623-3635, 2016
111 2016 Core-level binding energies from GW: An efficient full-frequency approach within a localized basis D Golze, J Wilhelm, MJ van Setten, P Rinke
Journal of Chemical Theory and Computation 14 (9), 4856-4869, 2018
107 2018 Large-scale cubic-scaling random phase approximation correlation energy calculations using a Gaussian basis J Wilhelm, P Seewald, M Del Ben, J Hutter
Journal of Chemical Theory and Computation 12 (12), 5851-5859, 2016
81 2016 On-surface synthesis of indenofluorene polymers by oxidative five-membered ring formation M Di Giovannantonio, JI Urgel, U Beser, AV Yakutovich, J Wilhelm, ...
Journal of the American Chemical Society 140 (10), 3532-3536, 2018
68 2018 Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory J Wilhelm, J VandeVondele, VV Rybkin
Angewandte Chemie International Edition 58 (12), 3890-3893, 2019
57 2019 Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spinsJ Wilhelm, M Walz, F Evers
Physical Review B 92 (1), 014405, 2015
52 2015 Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder TT Duignan, GK Schenter, JL Fulton, T Huthwelker, M Balasubramanian, ...
Physical Chemistry Chemical Physics 22 (19), 10641-10652, 2020
48 2020 Highly Conducting Single-Molecule Topological Insulators Based on Mono-and Di-Radical Cations L Li, J Low, J Wilhelm, G Liao, S Gunasekaran, C Prindle, R Starr, ...
Nature Chemistry 14 (9), 1061-1067, 2022
44 2022 Graphene Nanoribbons Derived from Zigzag Edge-Encased Poly (para-2, 9-dibenzo [bc, kl] coronenylene) Polymer Chains D Beyer, S Wang, CA Pignedoli, J Melidonie, B Yuan, C Li, J Wilhelm, ...
Journal of the American Chemical Society 141 (7), 2843-2846, 2019
44 2019 Ab initio quantum transport through armchair graphene nanoribbons: Streamlines in the current densityJ Wilhelm, M Walz, F Evers
Physical Review B 89 (19), 195406, 2014
42 2014 Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets J Wilhelm, P Seewald, D Golze
Journal of Chemical Theory and Computation 17 (3), 1662-1677, 2021
40 2021 Current patterns and orbital magnetism in mesoscopic dc transport M Walz, J Wilhelm, F Evers
Physical Review Letters 113 (13), 136602, 2014
38 2014 Periodic J Wilhelm, J Hutter
Physical Review B 95 (23), 235123, 2017
36 2017 Semiconductor Bloch-equations formalism: Derivation and application to high-harmonic generation from Dirac fermions J Wilhelm, P Grössing, A Seith, J Crewse, M Nitsch, L Weigl, C Schmid, ...
Physical Review B 103 (12), 125419, 2021
30 2021 Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C 58-dimers on Au (111) J Wilhelm, M Walz, M Stendel, A Bagrets, F Evers
Physical Chemistry Chemical Physics 15 (18), 6684-6690, 2013
24 2013 Growth Optimization and Device Integration of Narrow‐Bandgap Graphene Nanoribbons G Borin Barin, Q Sun, M Di Giovannantonio, CZ Du, XY Wang, JP Llinas, ...
Small 18 (31), 2270164, 2022
18 2022 