| Dispersion-corrected mean-field electronic structure methods S Grimme, A Hansen, JG Brandenburg, C Bannwarth Chemical reviews 116 (9), 5105-5154, 2016 | 993 | 2016 |
| Consistent structures and interactions by density functional theory with small atomic orbital basis sets S Grimme, JG Brandenburg, C Bannwarth, A Hansen The Journal of chemical physics 143 (5), 054107, 2015 | 566 | 2015 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 476 | 2016 |
| B97-3c: A revised low-cost variant of the B97-D density functional method JG Brandenburg, C Bannwarth, A Hansen, S Grimme The Journal of chemical physics 148 (6), 064104, 2018 | 332 | 2018 |
| Accurate modeling of organic molecular crystals by dispersion-corrected density functional tight binding (DFTB) JG Brandenburg, S Grimme The journal of physical chemistry letters 5 (11), 1785-1789, 2014 | 158 | 2014 |
| Geometrical correction for the inter-and intramolecular basis set superposition error in periodic density functional theory calculations JG Brandenburg, M Alessio, B Civalleri, MF Peintinger, T Bredow, ... The Journal of Physical Chemistry A 117 (38), 9282-9292, 2013 | 139 | 2013 |
| Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction JG Brandenburg, JE Bates, J Sun, JP Perdew Phys. Rev. B, 115144, 2016 | 119 | 2016 |
| Dispersion corrected Hartree–Fock and density functional theory for organic crystal structure prediction JG Brandenburg, S Grimme Prediction and Calculation of Crystal Structures: Methods and Applications, 1-23, 2014 | 107 | 2014 |
| Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs JG Brandenburg, T Maas, S Grimme The Journal of Chemical Physics 142 (12), 124104, 2015 | 93 | 2015 |
| Low-cost quantum chemical methods for noncovalent interactions JG Brandenburg, M Hochheim, T Bredow, S Grimme The journal of physical chemistry letters 5 (24), 4275-4284, 2014 | 85 | 2014 |
| Physisorption of water on graphene: Subchemical accuracy from many-body electronic structure methods JG Brandenburg, A Zen, M Fitzner, B Ramberger, G Kresse, T Tsatsoulis, ... The journal of physical chemistry letters 10 (3), 358-368, 2019 | 82 | 2019 |
| Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals M Cutini, B Civalleri, M Corno, R Orlando, JG Brandenburg, L Maschio, ... Journal of chemical theory and computation 12 (7), 3340-3352, 2016 | 82 | 2016 |
| Advances in density-functional calculations for materials modeling RJ Maurer, C Freysoldt, AM Reilly, JG Brandenburg, OT Hofmann, ... Annual Review of Materials Research 49, 1-30, 2019 | 78 | 2019 |
| Fast and accurate quantum Monte Carlo for molecular crystals A Zen, JG Brandenburg, J Klimeš, A Tkatchenko, D Alfè, A Michaelides Proceedings of the National Academy of Sciences 115 (8), 1724-1729, 2018 | 70 | 2018 |
| NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment A Afantitis, G Melagraki, P Isigonis, A Tsoumanis, DD Varsou, ... Computational and Structural Biotechnology Journal 18, 583-602, 2020 | 62 | 2020 |
| Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods JG Brandenburg, S Grimme Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 61 | 2016 |
| Thermal expansion of carbamazepine: Systematic crystallographic measurements challenge quantum chemical calculations JG Brandenburg, J Potticary, HA Sparkes, SL Price, SR Hall The Journal of Physical Chemistry Letters 8 (17), 4319-4324, 2017 | 57 | 2017 |
| Small atomic orbital basis set first‐principles quantum chemical methods for large molecular and periodic systems: A critical analysis of error sources R Sure, JG Brandenburg, S Grimme ChemistryOpen 5 (2), 94-109, 2016 | 57 | 2016 |
| Screened exchange hybrid density functional for accurate and efficient structures and interaction energies JG Brandenburg, E Caldeweyher, S Grimme Physical Chemistry Chemical Physics 18 (23), 15519-15523, 2016 | 56 | 2016 |
| Unidirectional Molecular Stacking of Tribenzotriquinacenes in the Solid State: A Combined X‐ray and Theoretical Study JG Brandenburg, S Grimme, PG Jones, G Markopoulos, H Hopf, ... Chemistry–A European Journal 19 (30), 9930-9938, 2013 | 54 | 2013 |
Stefan GrimmeProfessor Universität BonnVerified email at thch.uni-bonn.de
