Publications

Showing entries 21 - 40 out of 622

2024


Wang C, Sombut P, Puntscher L, Jakub Z, Meier M, Pavelec J et al. CO-Induced Dimer Decay Responsible for Gem-Dicarbonyl Formation on a Model Single-Atom Catalyst. Angewandte Chemie - International Edition. 2024 Apr 15;63(16):e202317347. Epub 2024 Jan 31. doi: 10.1002/anie.202317347

Liu M, Wang J, Hu J, Liu P, Niu H, Yan X et al. Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations. Nature Communications. 2024 Apr 9;15:3079. doi: 10.1038/s41467-024-47422-1

Domenichini G. Extending the definition of atomic basis sets to atoms with fractional nuclear charge. Journal of Chemical Physics. 2024 Mar 28;160(12):124107. Epub 2024 Mar 25. doi: 10.1063/5.0196383

Celiberti L, Fiore Mosca D, Allodi G, Pourovskii LV, Tassetti A, Forino PC et al. Spin-orbital Jahn-Teller bipolarons. Nature Communications. 2024 Mar 18;15:2429. Epub 2023 Jun 27. doi: 10.1038/s41467-024-46621-0

Varrassi L, Liu P, Franchini C. Quasiparticle and excitonic properties of monolayer SrTiO3. Physical Review Materials. 2024 Feb;8(2):024001. doi: 10.1103/PhysRevMaterials.8.024001

Bosoni E, Beal L, Bercx M, Blaha P, Blügel S, Bröder J et al. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics. 2024 Jan;6:45–58. Epub 2023 Nov 14. doi: 10.1038/s42254-023-00655-3

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

2023


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

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

Showing entries 21 - 40 out of 622