Takip et
Jan Gerit Brandenburg
Jan Gerit Brandenburg
Head of Digital Chemistry, Merck KGaA
merckgroup.com üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
Dispersion-corrected mean-field electronic structure methods
S Grimme, A Hansen, JG Brandenburg, C Bannwarth
Chemical reviews 116 (9), 5105-5154, 2016
14582016
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
8582015
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
6412016
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
6352018
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
2032014
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
1622013
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
1402016
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
1362019
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
1322014
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
1312019
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
1292021
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
1172020
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
1082016
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), 2015
1082015
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
1072021
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
1042014
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
972018
Liquid water contains the building blocks of diverse ice phases
B Monserrat, JG Brandenburg, EA Engel, B Cheng
Nature communications 11 (1), 5757, 2020
882020
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
832016
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
732016
Sistem, işlemi şu anda gerçekleştiremiyor. Daha sonra yeniden deneyin.
Makaleler 1–20