Articles with public access mandates - Jan Gerit BrandenburgLearn more
Not available anywhere: 8
Simplified DFT methods for consistent structures and energies of large systems
E Caldeweyher, JG Brandenburg
Journal of Physics: Condensed Matter 30 (21), 213001, 2018
Mandates: German Research Foundation
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
Mandates: German Research Foundation
An Enamine/HB(C6F5)2 Adduct as a Dormant State in Frustrated Lewis Pair Chemistry
BH Xu, K Bussmann, R Fröhlich, CG Daniliuc, JG Brandenburg, ...
Organometallics 32 (22), 6745-6752, 2013
Mandates: German Research Foundation
Synthetic Strategies for the Regioselective Functionalization of Tribenzotriquinacenes
A Dhara, F Beuerle
Synthesis 50 (15), 2867-2877, 2018
Mandates: German Research Foundation
Molecular crystal structure prediction
SL Price, JG Brandenburg
Non-Covalent Interactions in Quantum Chemistry and Physics, 333-363, 2017
Mandates: UK Engineering and Physical Sciences Research Council
A Case Study of Mechanical Strain in Supramolecular Complexes to Manipulate the Spin State of Iron (II) Centres
N Struch, JG Brandenburg, G Schnakenburg, N Wagner, J Beck, ...
European Journal of Inorganic Chemistry 2015 (33), 5503-5510, 2015
Mandates: German Research Foundation
Crystal packing induced carbon–carbon double–triple bond isomerization in a zirconocene complex
JG Brandenburg, G Bender, J Ren, A Hansen, S Grimme, H Eckert, ...
Organometallics 33 (19), 5358-5364, 2014
Mandates: German Research Foundation
An efficient Ag+-selective fluorescent chemosensor derived from tribenzotriquinacene
ZM Li, D Hu, J Wei, Q Qi, XP Cao, HF Chow, D Kuck
Synthesis 50 (07), 1457-1461, 2018
Mandates: National Natural Science Foundation of China
Available somewhere: 31
Dispersion-corrected mean-field electronic structure methods
S Grimme, A Hansen, JG Brandenburg, C Bannwarth
Chemical reviews 116 (9), 5105-5154, 2016
Mandates: German Research Foundation
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), 2015
Mandates: German Research Foundation
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
Mandates: US National Science Foundation, US Department of Energy, German Research …
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), 2018
Mandates: German Research Foundation
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
Mandates: German Research Foundation
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
Mandates: US National Science Foundation, US Department of Energy
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
Mandates: US Department of Energy, US Department of Defense, UK Engineering and …
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), 1-30, 2019
Mandates: Austrian Science Fund, European Commission
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
S Ehlert, U Huniar, J Ning, JW Furness, J Sun, AD Kaplan, JP Perdew, ...
The Journal of Chemical Physics 154 (6), 2021
Mandates: US National Science Foundation, US Department of Energy, German Research …
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
Mandates: European Commission
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
Mandates: Government of Italy
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
YS Al-Hamdani, PR Nagy, A Zen, D Barton, M Kállay, JG Brandenburg, ...
Nature Communications 12 (1), 3927, 2021
Mandates: Swiss National Science Foundation, US National Institutes of Health …
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