| 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 | 1695 | 2020 |
| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... Journal of Chemical Physics, 2025 | 1300 | 2025 |
| Accelerated data-driven materials science with the Materials Project MK Horton, P Huck, RX Yang, JM Munro, S Dwaraknath, AM Ganose, ... Nature Materials, 2025 | 467 | 2025 |
| The limited predictive power of the Pauling rules J George, D Waroquiers, D Di Stefano, G Petretto, GM Rignanese, ... Angewandte Chemie International Edition, 2020 | 125 | 2020 |
| Atomate2: modular workflows for materials science AM Ganose, H Sahasrabuddhe, M Asta, K Beck, T Biswas, A Bonkowski, ... Digital Discovery 4 (7), 1944-1973, 2025 | 116* | 2025 |
| 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 | 114 | 2014 |
| 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 | 103 | 2021 |
| Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques J George, G Hautier Trends in Chemistry, 2020 | 99 | 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 | 87 | 2022 |
| 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 | 81 | 2022 |
| ChemEnv: a fast and robust coordination environment identification tool D Waroquiers, J George, M Horton, S Schenk, KA Persson, ... Acta Crystallographica Section B 76 (4), 683-695, 2020 | 71 | 2020 |
| 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 | 65 | 2021 |
| Jobflow: Computational workflows made simple AS Rosen, M Gallant, J George, J Riebesell, H Sahasrabuddhe, JX Shen, ... Journal of Open Source Software 9 (93), 2024 | 64 | 2024 |
| 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 | 59 | 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 | 58 | 2019 |
| Combining phonon accuracy with high transferability in Gaussian approximation potential models J George, G Hautier, AP Bartók, G Csányi, VL Deringer The Journal of Chemical Physics 153, 044104, 2020 | 57 | 2020 |
| A Quantum-Chemical Bonding Database for Solid-State Materials AA Naik, C Ertural, N Dhamrait, P Benner, J George Scientific Data 10, 610, 2023 | 50 | 2023 |
| 32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery Y Zimmermann, A Bazgir, A Al-Feghali, M Ansari, J Bocarsly, LC Brinson, ... Machine Learning: Science and Technology, 2025 | 48 | 2025 |
| An automated framework for exploring and learning potential-energy surfaces Y Liu, JD Morrow, C Ertural, NL Fragapane, JLA Gardner, AA Naik, ... Nature Communications, 2025 | 44 | 2025 |
| 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 | 44* | 2012 |
Richard DronskowskiDistinguished Professor, Chair of Solid-State and Quantum Chemistry, RWTH Aachen UniversityVerified email at HAL9000.ac.rwth-aachen.de
Geoffroy HautierRice UniversityVerified email at rice.edu
Volker L. DeringerUniversity of OxfordVerified email at chem.ox.ac.uk
Christina ErturalQuantumChemist, Dr. Christina Ertural, MRSCVerified email at quantumchemist.de
Gian-Marco RignaneseDirecteur de Recherches F.R.S.-FNRS / Professeur UCLouvainVerified email at uclouvain.be
Aakash Ashok NaikBundesanstalt für Materialforschung und -prüfung / Friedrich Schiller University JenaVerified email at uni-jena.de
Ryky NelsonInstitute of Inorganic Chemistry at RWTH Aachen UniversityVerified email at ac.rwth-aachen.de
Ulli EnglertRWTH Aachen University/Germany, retired; Hebei Normal University, Shijiazhuang/ChinaVerified email at ac.rwth-aachen.de
guido petrettoUniversité Catholique de LouvainVerified email at uclouvain.be
Philipp BennerFederal Institute for Materials Research and Testing; Max Planck Institute for Molecular GeneticsVerified email at bam.de
Riley HanusConfidoVerified email at confidolegal.com
G. Jeffrey SnyderNorthwestern UniversityVerified email at northwestern.edu
Wolfgang ZeierUniversity of MuensterVerified email at uni-muenster.de
Kristin Aslaug Persson (nee Einarsdott...Department of Materials Science and Engineering, UC BerkeleyVerified email at berkeley.edu
Hrushikesh SahasrabuddhePhD candidate, MSE UC Berkeley & LBNLVerified email at lbl.gov
Alexander BonkowskiRWTH Aachen UniversityVerified email at rwth-aachen.de
Michael Ryan HansenInstitute of Physical Chemistry, University of MünsterVerified email at uni-muenster.de
Matthias T AgneAssistant Professor, University of OregonVerified email at uoregon.edu
