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Volker L. Deringer
Tytuł
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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
25802016
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
24812011
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
15032013
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
8752020
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
8722021
Machine Learning Interatomic Potentials as Emerging Tools for Materials Science
VL Deringer, MA Caro, G Csányi
Advanced Materials, 1902765, 2019
7622019
Machine learning based interatomic potential for amorphous carbon
VL Deringer, G Csányi
Physical Review B 95, 094203, 2017
6832017
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
3732017
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
3672018
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
2992021
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
2942019
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
2702018
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
2482020
Data-driven learning of total and local energies in elemental boron
VL Deringer, CJ Pickard, G Csányi
Physical Review Letters 120 (15), 156001, 2018
2212018
Growth Mechanism and Origin of High Content in Tetrahedral Amorphous Carbon
MA Caro, VL Deringer, J Koskinen, T Laurila, G Csányi
Physical Review Letters 120 (16), 166101, 2018
1832018
De novo exploration and self-guided learning of potential-energy surfaces
N Bernstein, G Csányi, VL Deringer
npj Computational Materials 5, 99, 2019
1762019
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
1612023
Modeling the Phase-Change Memory Material, Ge2Sb2Te5, 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
1602018
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
1592014
A general-purpose machine-learning force field for bulk and nanostructured phosphorus
VL Deringer, MA Caro, G Csányi
Nature communications 11 (1), 5461, 2020
1402020
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