עקוב אחר
Jan Gerit Brandenburg
Jan Gerit Brandenburg
Head of Digital Chemistry, Merck KGaA
כתובת אימייל מאומתת בדומיין merckgroup.com - דף הבית
כותרת
צוטט על ידי
צוטט על ידי
שנה
Dispersion-corrected mean-field electronic structure methods‏
S Grimme, A Hansen, JG Brandenburg, C Bannwarth‏
Chemical reviews 116 (9), 5105-5154, 2016‏
14652016
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
8612015
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
6472018
Report on the sixth blind test of organic crystal structure prediction methods‏
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...‏
Structural Science 72 (4), 439-459, 2016‏
6422016
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
2072014
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
1612013
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
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
1342021
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
1332019
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
1332019
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
1302014
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
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
1102021
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
1092015
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
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
952018
Liquid water contains the building blocks of diverse ice phases‏
B Monserrat, JG Brandenburg, EA Engel, B Cheng‏
Nature communications 11 (1), 5757, 2020‏
912020
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
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
732016
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מאמרים 1–20