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Jan Gerit Brandenburg
Jan Gerit Brandenburg
Head of Digital Chemistry, Merck KGaA
Verified email at merckgroup.com - Homepage
Title
Cited by
Cited by
Year
Dispersion-corrected mean-field electronic structure methods
S Grimme, A Hansen, JG Brandenburg, C Bannwarth
Chemical reviews 116 (9), 5105-5154, 2016
9932016
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
5662015
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
4762016
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
3322018
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
1582014
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
1392013
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
1192016
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
1072014
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
932015
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
852014
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
822019
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
822016
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
782019
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
702018
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
622020
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
612016
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
572017
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
572016
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
562016
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
542013
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