| LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory R Nelson, C Ertural, J George, VL Deringer, G Hautier, R Dronskowski Journal of Computational Chemistry 41 (21), 1931-1940, 2020 | 868 | 2020 |
| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 151 | 2023 |
| Cooperativity of Halogen, Chalcogen, and Pnictogen Bonds in Infinite Molecular Chains by Electronic Structure Theory J George, VL Deringer, R Dronskowski The Journal of Physical Chemistry A 118 (17), 3193-3200, 2014 | 100 | 2014 |
| The limited predictive power of the Pauling rules J George, D Waroquiers, D Di Stefano, G Petretto, GM Rignanese, ... Angewandte Chemie, 2020 | 85 | 2020 |
| Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics R Hanus, J George, M Wood, A Bonkowski, Y Cheng, DL Abernathy, ... Materials Today Physics, 2021 | 68 | 2021 |
| Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques J George, G Hautier Trends in Chemistry, 2020 | 68 | 2020 |
| Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions VL Deringer, J George, R Dronskowski, U Englert Accounts of Chemical Research, 2017 | 51 | 2017 |
| High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics W Chen, J George, JB Varley, GM Rignanese, G Hautier npj Computational Materials 5, 72, 2019 | 50 | 2019 |
| Considering the Role of Ion Transport in Diffuson‐Dominated Thermal Conductivity T Bernges, R Hanus, B Wankmiller, K Imasato, S Lin, M Ghidiu, M Gerlitz, ... Advanced Energy Materials, 2200717, 2022 | 49 | 2022 |
| High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers D Dahliah, G Brunin, J George, VA Ha, GM Rignanese, G Hautier Energy & Environmental Science 14 (9), 5057-5073, 2021 | 46 | 2021 |
| Combining phonon accuracy with high transferability in Gaussian approximation potential models J George, G Hautier, AP Bartók, G Csányi, VL Deringer J. Chem. Phys. 153, 044104, 2020 | 44 | 2020 |
| Oxygen-Storage Materials BaYMn2O5+ δ from the Quantum-Chemical Point of View M Gilleßen, M Lumeij, J George, R Stoffel, T Motohashi, S Kikkawa, ... Chemistry of Materials 24 (10), 1910-1916, 2012 | 39* | 2012 |
| β‐CuN3: The Overlooked Ground‐State Polymorph of Copper Azide with Heterographene‐Like Layers X Liu, J George, S Maintz, R Dronskowski Angewandte Chemie International Edition 54 (6), 1954-1959, 2015 | 36* | 2015 |
| Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction J George, A Wang, VL Deringer, R Wang, R Dronskowski, U Englert CrystEngComm, 2015 | 35 | 2015 |
| Exploring the Origins of Improved Photocurrent by Acidic Treatment for Quaternary Tantalum-Based Oxynitride Photoanodes on the Example of CaTaO2N Z Ma, A Jaworski, J George, A Rokicinska, T Thersleff, TM Budnyak, ... The Journal of Physical Chemistry C 124 (1), 152-160, 2019 | 34 | 2019 |
| ChemEnv: a fast and robust coordination environment identification tool D Waroquiers, J George, M Horton, S Schenk, KA Persson, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2020 | 33 | 2020 |
| Automated Bonding Analysis with Crystal Orbital Hamilton Populations J George, G Petretto, A Naik, M Esters, AJ Jackson, R Nelson, ... ChemPlusChem 87 (11), e202200123, 2022 | 31 | 2022 |
| Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory J George, VL Deringer, A Wang, P Müller, U Englert, R Dronskowski The Journal of Chemical Physics 145 (23), 2016 | 30 | 2016 |
| Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene J George, R Wang, U Englert, R Dronskowski The Journal of Chemical Physics 147, 074112, 2017 | 27 | 2017 |
| Synthesis, Crystal Structure, Polymorphism, and Magnetism of Eu(CN3H4)2 and First Evidence of EuC(NH)3 AL Görne, J George, J van Leusen, R Dronskowski Inorganics, 2017 | 25 | 2017 |
Richard DronskowskiDistinguished Professor, Chair of Solid-State and Quantum Chemistry, RWTH Aachen UniversityVerified email at HAL9000.ac.rwth-aachen.de
