Publications
Showing entries 41 - 60 out of 634
2024
Lemm D, von Rudorff GF, Anatole von Lilienfeld O. Impact of noise on inverse design: the case of NMR spectra matching. Digital Discovery. 2024 Jan;3(1):136-144. 136-144. Epub 2023 Oct 17. doi: 10.48550/arXiv.2307.03969, 10.1039/d3dd00132f
Coretti A, Falkner S, Weinreich J, Dellago C, von Lilienfeld-Toal OA. Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems. KIM Review. 2024;2:3. doi: 10.25950/bfa99422
2023
Kyvala L, Angeletti A, Franchini C, Dellago C. Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials. Journal of Physical Chemistry C. 2023 Dec 14;127(49):23743-23751. doi: 10.1021/acs.jpcc.3c05713
Karandashev K, Weinreich J, Heinen S, Arismendi Arrieta DJ, von Rudorff GF, Hermansson K et al. Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design. Journal of Chemical Theory and Computation. 2023 Dec 12;19(23):8861-8870. doi: 10.48550/arXiv.2307.15563, 10.1021/acs.jctc.3c00822
He S, Huang B, Xiao B, Chang S, Podalko M, Nau WM. Stabilization of Guest Molecules inside Cation-Lidded Cucurbiturils Reveals that Hydration of Receptor Sites Can Impede Binding. Angewandte Chemie - International Edition. 2023 Dec 4;62(49):e202313864. Epub 2023 Oct. doi: 10.1002/anie.202313864
Lemm D, Falk von Rudorff G, Anatole von Lilienfeld O. Improved decision making with similarity based machine learning: applications in chemistry. Machine Learning: Science and Technology. 2023 Dec 1;4(4):045043. doi: 10.1088/2632-2153/ad0fa3, 10.1088/2632-2153/ad0fa3
Vörös D, Angeletti A, Franchini C, Mai S, González L. Adsorption of 4-(N,N-Dimethylamino)-4′-nitrostilbene on an Amorphous Silica Glass Surface. Journal of Physical Chemistry C. 2023 Nov 30;127(47):22964-22974. doi: 10.1021/acs.jpcc.3c05552
Domenichini G, Dellago C. Molecular Hessian matrices from a machine learning random forest regression algorithm. Journal of Chemical Physics. 2023 Nov 21;159(19):194111 . doi: 10.48550/arXiv.2307.16512, 10.1063/5.0169384
Celiberti L, Varrassi L, Franchini C. Pb9Cu(PO4)6O is a charge-transfer semiconductor. Physical Review B. 2023 Nov 15;108(20):L201117. Epub 2023 Aug 22. doi: 10.1103/PhysRevB.108.L201117
Riemelmoser S, Verdi C, Kaltak M, Kresse G. Machine Learning Density Functionals from the Random-Phase Approximation. Journal of Chemical Theory and Computation. 2023 Oct 24;19(20):7287-7299. doi: 10.48550/arXiv.2308.00665, 10.1021/acs.jctc.3c00848
Puntscher L, Sombut P, Wang C, Ulreich M, Pavelec J, Rafsanjani-Abbasi A et al. A Multitechnique Study of C2H4 Adsorption on Fe3O4(001). Journal of Physical Chemistry C. 2023 Sept 21;127(37):18378-18388. Epub 2023 Sept 11. doi: 10.1021/acs.jpcc.3c03684
Cai X, Wei SH, Deák P, Franchini C, Li SS, Deng HX. Band-gap trend of corundum oxides α - M2O3 (M = Co, Rh, Ir): An ab initio study. Physical Review B. 2023 Aug 15;108(7):075137. doi: 10.1103/PhysRevB.108.075137
Sukurma Z, Schlipf M, Humer M, Taheridehkordi A, Kresse G. Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules: Journal of Chemical Theory and Computation. Journal of Chemical Theory and Computation. 2023 Aug 8;19(15):4921–4934. Epub 2023 Jul. doi: https://arxiv.org/abs/2303.04256v1, 10.1021/acs.jctc.3c00322
Cong R, Garcia E, Forino PC, Tassetti A, Allodi G, Reyes AP et al. Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba2Na1−xCaxOsO6. Physical Review Materials. 2023 Aug;7(8):084409. doi: 10.1103/PhysRevMaterials.7.084409
Taheridehkordi A, Schlipf M, Sukurma Z, Humer M, Grüneis A, Kresse G. Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids. Journal of Chemical Physics. 2023 Jul 28;159(4):044109. doi: 10.48550/arXiv.2304.14029, 10.1063/5.0156657
Huang B, von Rudorff GF, von Lilienfeld OA. The central role of density functional theory in the AI age. Science. 2023 Jul 14;381(6654):170-175. doi: 10.1126/science.abn3445
Ellinger F, Shafiq M, Ahmad I, Reticcioli M, Franchini C. Small Polaron Formation on the Nb-doped SrTiO3(001) Surface. Physical Review Materials. 2023 Jun 28;7:064602. doi: 10.48550/arXiv.2208.10624, 10.1103/PhysRevMaterials.7.064602
Weinreich J, Rudorff GFV, Lilienfeld OAV. Encrypted machine learning of molecular quantum properties. Machine Learning: Science and Technology. 2023 Jun;4(2):025017. doi: 10.48550/arXiv.2212.04322, 10.1088/2632-2153/acc928
Zhao S, Li Z, Huang X, Rupp A, Göser J, Vovk IA et al. Excitons in mesoscopically reconstructed moiré heterostructures. Nature Nanotechnology. 2023 Jun;18(6):572–579. Epub 2023 Mar 27. doi: 10.48550/arXiv.2202.11139, 10.1038/s41565-023-01356-9
Ergönenç Yavas Z, Cevher D, Silis HT, Cirpan A, Gülseren O, Franchini C. Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt. Journal of Physical Chemistry C. 2023 Apr 13;127(14):6813–6824. doi: 10.1021/acs.jpcc.2c07962
Showing entries 41 - 60 out of 634