| Doping graphene with metal contacts G Giovannetti, PA Khomyakov, G Brocks, VM Karpan, J van den Brink, ... Physical review letters 101 (2), 026803, 2008 | 3071 | 2008 |
| Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations G Giovannetti, PA Khomyakov, G Brocks, PJ Kelly, J Van Den Brink Physical Review B—Condensed Matter and Materials Physics 76 (7), 073103, 2007 | 1948 | 2007 |
| First-principles study of the interaction and charge transfer between graphene and metals PA Khomyakov, G Giovannetti, PC Rusu, G Brocks, J Van den Brink, ... Physical Review B—Condensed Matter and Materials Physics 79 (19), 195425, 2009 | 1390 | 2009 |
| Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells N Li, S Tao, Y Chen, X Niu, CK Onwudinanti, C Hu, Z Qiu, Z Xu, G Zheng, ... Nature energy 4 (5), 408-415, 2019 | 974 | 2019 |
| Absolute energy level positions in tin-and lead-based halide perovskites S Tao, I Schmidt, G Brocks, J Jiang, I Tranca, K Meerholz, S Olthof Nature communications 10 (1), 2560, 2019 | 609 | 2019 |
| Theoretical study of the Si (100) surface reconstruction A Ramstad, G Brocks, PJ Kelly Physical Review B 51 (20), 14504, 1995 | 560 | 1995 |
| Graphite and graphene as perfect spin filters VM Karpan, G Giovannetti, PA Khomyakov, M Talanana, AA Starikov, ... Physical review letters 99 (17), 176602, 2007 | 555 | 2007 |
| Germanene: the germanium analogue of graphene A Acun, L Zhang, P Bampoulis, M Farmanbar, A van Houselt, ... Journal of physics: Condensed matter 27 (44), 443002, 2015 | 522 | 2015 |
| Binding and diffusion of a Si adatom on the Si (100) surface G Brocks, PJ Kelly, R Car Physical review letters 66 (13), 1729, 1991 | 351 | 1991 |
| Oxygen evolution reaction (OER) mechanism under alkaline and acidic conditions Q Liang, G Brocks, A Bieberle-Hütter Journal of Physics: Energy 3 (2), 026001, 2021 | 280 | 2021 |
| Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene VM Karpan, PA Khomyakov, AA Starikov, G Giovannetti, M Zwierzycki, ... Physical Review B—Condensed Matter and Materials Physics 78 (19), 195419, 2008 | 246 | 2008 |
| Quantum dynamics of non-rigid systems comprising two polyatomic fragments G Brocks, A Van Der Avoird, BT Sutcliffe, J Tennyson Molecular Physics 50 (5), 1025-1043, 1983 | 245 | 1983 |
| Conductance calculations for quantum wires and interfaces: Mode matching and Green’s functions PA Khomyakov, G Brocks, V Karpan, M Zwierzycki, PJ Kelly Physical Review B—Condensed Matter and Materials Physics 72 (3), 035450, 2005 | 224 | 2005 |
| Adsorption of Al on Si (100): A surface polymerization reaction G Brocks, PJ Kelly, R Car Physical review letters 70 (18), 2786, 1993 | 224 | 1993 |
| Surface dipoles and work functions of alkylthiolates and fluorinated alkylthiolates on Au (111) PC Rusu, G Brocks The Journal of Physical Chemistry B 110 (45), 22628-22634, 2006 | 206 | 2006 |
| Controlling the Schottky barrier at /metal contacts by inserting a BN monolayer M Farmanbar, G Brocks Physical Review B 91 (16), 161304, 2015 | 204 | 2015 |
| Microscopic degradation in formamidinium-cesium lead iodide perovskite solar cells under operational stressors N Li, Y Luo, Z Chen, X Niu, X Zhang, J Lu, R Kumar, J Jiang, H Liu, X Guo, ... Joule 4 (8), 1743-1758, 2020 | 199 | 2020 |
| Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening JW Van der Horst, PA Bobbert, MAJ Michels, G Brocks, PJ Kelly Physical review letters 83 (21), 4413, 1999 | 184 | 1999 |
| Small band gap semiconducting polymers made from dye molecules: polysquaraines G Brocks, A Tol The Journal of Physical Chemistry 100 (5), 1838-1846, 1996 | 183 | 1996 |
| : A New Semiconducting Material for Spin Electronics HJ Tromp, P Van Gelderen, PJ Kelly, G Brocks, PA Bobbert Physical Review Letters 87 (1), 016401, 2001 | 180 | 2001 |
Paul J KellyProfessor of Computational Materials Science, University of Twente, The NetherlandsVerified email at utwente.nl
