LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT S Maintz, VL Deringer, AL Tchougréeff, R Dronskowski
Journal of computational chemistry 37 (11), 1030-1035, 2016
2442 2016 Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets VL Deringer, AL Tchougréeff, R Dronskowski
The Journal of Physical Chemistry A 115 (21), 5461-5466, 2011
2365 2011 Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids S Maintz, VL Deringer, AL Tchougréeff, R Dronskowski
Journal of computational chemistry 34 (29), 2557-2567, 2013
1458 2013 Gaussian Process Regression for Materials and Molecules VL Deringer, AP Bartók, N Bernstein, DM Wilkins, M Ceriotti, G Csányi
Chemical Reviews 121 (16), 10073-10141, 2021
802 2021 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
795 2020 Machine Learning Interatomic Potentials as Emerging Tools for Materials Science VL Deringer, MA Caro, G Csányi
Advanced Materials, 1902765, 2019
703 2019 Machine learning based interatomic potential for amorphous carbon VL Deringer, G Csányi
Physical Review B 95, 094203, 2017
657 2017 A stable compound of helium and sodium at high pressure X Dong, AR Oganov, AF Goncharov, E Stavrou, S Lobanov, G Saleh, ...
Nature Chemistry 9 (5), 440-445, 2017
365 2017 Incipient Metals: Functional Materials with a Unique Bonding Mechanism M Wuttig, VL Deringer, X Gonze, C Bichara, JY Raty
Advanced Materials 30 (51), 1803777, 2018
348 2018 Origins of structural and electronic transitions in disordered silicon VL Deringer, N Bernstein, G Csányi, C Ben Mahmoud, M Ceriotti, ...
Nature 589 (7840), 59-64, 2021
288 2021 A Quantum‐Mechanical Map for Bonding and Properties in Solids JY Raty, M Schumacher, P Golub, VL Deringer, C Gatti, M Wuttig
Advanced Materials 31 (3), 1806280, 2019
285 2019 Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics VL Deringer, N Bernstein, AP Bartók, MJ Cliffe, RN Kerber, LE Marbella, ...
The journal of physical chemistry letters 9 (11), 2879-2885, 2018
262 2018 An accurate and transferable machine learning potential for carbon P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
The Journal of Chemical Physics 153 (3), 034702, 2020
231 2020 Data-driven learning of total and local energies in elemental boron VL Deringer, CJ Pickard, G Csányi
Physical Review Letters 120 (15), 156001, 2018
218 2018 Growth Mechanism and Origin of High MA Caro, VL Deringer, J Koskinen, T Laurila, G Csányi
Physical Review Letters 120 (16), 166101, 2018
176 2018 De novo exploration and self-guided learning of potential-energy surfaces N Bernstein, G Csányi, VL Deringer
npj Computational Materials 5, 99, 2019
171 2019 Bonding Nature of Local Structural Motifs in Amorphous GeTe VL Deringer, W Zhang, M Lumeij, S Maintz, M Wuttig, R Mazzarello, ...
Angewandte Chemie International Edition 53 (40), 10817-10820, 2014
158 2014 Modeling the Phase-Change Memory Material, Ge2 Sb2 Te5 , with a Machine-Learned Interatomic Potential FC Mocanu, K Konstantinou, TH Lee, N Bernstein, VL Deringer, G Csányi, ...
The Journal of Physical Chemistry B 122 (38), 8998-9006, 2018
157 2018 A general-purpose machine-learning force field for bulk and nanostructured phosphorus VL Deringer, MA Caro, G Csányi
Nature communications 11 (1), 5461, 2020
130 2020 Vibrational properties and bonding nature of Sb 2 Se 3 and their implications for chalcogenide materials VL Deringer, RP Stoffel, M Wuttig, R Dronskowski
Chemical Science 6 (9), 5255-5262, 2015
122 2015 
Richard DronskowskiDistinguished Professor, Chair of Solid-State and Quantum Chemistry, RWTH Aachen UniversityVerified email at HAL9000.ac.rwth-aachen.de
