Jan Gerit Brandenburg

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Stefan GrimmeProfessor Universität BonnVerified email at thch.uni-bonn.de
Andreas HansenAkademischer Oberrat, Mulliken Center for Theoretical Chemistry, University of BonnVerified email at thch.uni-bonn.de
Christoph BannwarthInstitute of Physical Chemistry; RWTH Aachen UniversityVerified email at rwth-aachen.de
Andrea ZenUniversita' di Napoli Federico IIVerified email at unina.it
Angelos MichaelidesUniversity of CambridgeVerified email at cam.ac.uk
Dario AlfeProfessor of Physics at University College London and Universita' di Napoli Federico IIVerified email at ucl.ac.uk
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCVerified email at uni.lu
Bartolomeo CivalleriUniversity of Torino - Department of ChemistryVerified email at unito.it
John P. PerdewTemple UniversityVerified email at temple.edu
Jianwei SunAssociate Professor of Department of Physics and Engineering Physics, Tulane UniversityVerified email at tulane.edu
Theodoros TsatsoulisNational Technical University of AthensVerified email at chemeng.ntua.gr
Andreas GrüneisVienna University of TechnologyVerified email at tuwien.ac.at
Georg KresseUniversity of Vienna, Faculty of Physics, Professor for Computational Quantum MechanicsVerified email at univie.ac.at
Reinhard J. MaurerProfessor, Department of Chemistry & Department of Physics, University of WarwickVerified email at warwick.ac.uk
Yasmine S. Al-HamdaniUniversity College LondonVerified email at ucl.ac.uk
Jefferson E. BatesAppalachian State UniversityVerified email at appstate.edu
Bartomeu MonserratDepartment of Materials Science and Metallurgy, Cambridge UniversityVerified email at cam.ac.uk
Michael F. PeintingerSmart Steel TechnologiesVerified email at smart-steel-technologies.com
Martin FitznerLead Data Scientist Digital ChemistryVerified email at merckgroup.com
Torbjörn BjörkmanÅbo Akademi University, Physics/Faculty of Natural Science and EngineeringVerified email at abo.fi

Jan Gerit Brandenburg

Head of Digital Chemistry, Merck KGaA

Verified email at merckgroup.com - Homepage

Digital Chemistry Quantum Physics Science & Technology


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Dispersion-corrected mean-field electronic structure methods S Grimme, A Hansen, JG Brandenburg, C Bannwarth Chemical reviews 116 (9), 5105-5154, 2016	1397	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), 2015	837	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	626	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), 2018	609	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	196	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	161	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	138	2016
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	131	2019
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	127	2014
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	125	2019
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	118	2021
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	109	2020
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	108	2016
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	108	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	102	2014
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	100	2021
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	96	2018
Liquid water contains the building blocks of diverse ice phases B Monserrat, JG Brandenburg, EA Engel, B Cheng Nature communications 11 (1), 5757, 2020	86	2020
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	81	2016
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	72	2016

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