|
ID
|
Author
|
Year
|
Title
|
Publisher
|
| 4657671 |
Finkler, Jonas A.; Goedecker, Stefan |
2023 |
Experimental absence of the non-perovskite ground state phases of MaPbI₃ explained by a Funnel Hopping Monte Carlo study based on a neural network potential |
Materials Advances |
| 4657670 |
Parsaeifard, Behnam; Krummenacher, Marco; Goedecker, Stefan |
2022 |
Response to “Comment on ‘Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions’” [J. Chem. Phys. 156, 034302 (2022)] |
The Journal of Chemical Physics |
| 4657669 |
Zhang, Shuai; Karasiev, Valentin V.; Shaffer, Nathaniel; Mihaylov, Deyan I.; Nichols, Katarina; Paul, Reetam; Goshadze, R. M. N.; Ghosh, Maitrayee; Hinz, Joshua; Epstein, Reuben; Goedecker, Stefan; Hu, S. X. |
2022 |
First-principles equation of state of CHON resin for inertial confinement fusion applications |
Physical review E |
| 4657668 |
Parsaeifard, Behnam; Goedecker, Stefan |
2022 |
Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions |
Journal of Chemical Physics |
| 4657667 |
Gubler, Moritz; Flores-Livas, José A.; Kozhevnikov, Anton; Goedecker, Stefan |
2022 |
Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides |
Physical Review Materials |
| 4636913 |
Rostami, Samare; Ghasemi, S. Alireza; Goedecker, Stefan |
2021 |
Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique |
Physical Review Materials |
| 4613135 |
Ko, Tsz Wai; Finkler, Jonas A.; Goedecker, Stefan; Behler, Jörg |
2021 |
A Fourth-Generation High-Dimensional Neural Network Potential with Accurate Electrostatics Including Non-local Charge Transfer |
Nature Communications |
| 4642537 |
Ko, Tsz Wai; Finkler, Jonas A.; Goedecker, Stefan; Behler, Joerg |
2021 |
General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer |
Accounts of Chemical Research |
| 4631283 |
Parsaeifard, Behnam; De, Deb Sankar; Finkler, Jonas A.; Goedecker, Stefan |
2021 |
Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System |
Condensed Matter |
| 4606961 |
Parsaeifard, Behnam; De, Deb Sankar; Christensen, Anders Steen; Faber, Felix Andreas; Kocer, Emir; De, Sandip; Behler, Jörg; Lilienfeld, Anatole von; Goedecker, Stefan |
2020 |
An assessment of the structural resolution of various fingerprints commonly used in machine learning |
Machine Learning: Science and Technology |
| 4631284 |
Parsaeifard, Behnam; Tomerini, Daniele; De, Deb Sankar; Goedecker, Stefan |
2020 |
Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression |
Journal of Chemical Physics |
| 4606959 |
Finkler, Jonas A.; Goedecker, Stefan |
2020 |
Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity |
Journal of Clinical Physics |
| 4606962 |
Ratcliff, Laura E.; Dawson, William; Fisicaro, Giuseppe; Caliste, Damien; Mohr, Stephan; Degomme, Augustin; Videau, Brice; Cristiglio, Viviana; Stella, Martina; D'Alessandro, Marco; Goedecker, Stefan; Nakajima, Takahito; Deutsch, Thierry; Genovese, Luigi |
2020 |
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations |
Journal of Chemical Physics |
| 4606958 |
De, Deb Sankar; Schaefer, Bastian; von Issendorff, Bernd; Goedecker, Stefan |
2020 |
Nonexistence of the decahedral Si20H20 cage: Levinthal`s paradox revisited |
Physical Review B |
| 4606963 |
Fisicaro, Giuseppe; Filice, Simona; Scalese, Silvia; Compagnini, Giuseppe; Reitano, Riccardo; Genovese, Luigi; Goedecker, Stefan; Deretzis, Ioannis; La Magna, Antonino |
2020 |
Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces |
Journal of Physical Chemistry C |
| 4519542 |
Andreussi, Oliviero; Hormann, Nicolas Georg; Nattino, Francesco; Fisicaro, Giuseppe; Goedecker, Stefan; Marzari, Nicola |
2019 |
Solvent-Aware Interfaces in Continuum Solvation |
Journal of Chemical Theory and Computation |
| 4519533 |
De , Deb Sankar; Krummenacher, Marco; Schaefer, Bastian; Goedecker, Stefan |
2019 |
Finding Reaction Pathways with Optimal Atomic Index Mappings |
Physical Review Letters |
| 4519536 |
Dutta, D.; De, D. S.; Fan, D.; Roy, S.; Alfieri, G.; Camarda, M.; Amsler, M.; Lehmann, J.; Bartolf, H.; Goedecker, S.; Jung, T. A. |
2019 |
Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET |
Applied Physics Letters |
