{"total":12,"items":[{"citing_arxiv_id":"2606.20321","ref_index":79,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Tunable Flat Bands and magnetism in Triangulene-based Superatomic Graphene","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-18T15:01:22+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Experimental synthesis of phosphorus-doped triangulene superatomic graphene exhibiting tunable flat bands and half-metallic magnetism via oxygen functionalization.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.13654","ref_index":266,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectives","primary_cat":"physics.chem-ph","submitted_at":"2026-06-11T17:53:51+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":2.0,"formal_verification":"none","one_line_summary":"Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.13243","ref_index":117,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra","primary_cat":"physics.chem-ph","submitted_at":"2026-06-11T11:56:03+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.12272","ref_index":116,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States","primary_cat":"physics.chem-ph","submitted_at":"2026-06-10T16:13:44+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.03575","ref_index":11,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Acenaphthene Derivatives as Signatures of C$_{11}$H$_9^+$ Reactivity with Methylated Naphthalenes","primary_cat":"astro-ph.GA","submitted_at":"2026-06-02T12:44:05+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Experiments identify acenaphthene derivatives from C11H9+ reactivity with methylated naphthalenes and link them to efficient formation of acenaphthylene-like species in cold clouds.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.01763","ref_index":7,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-01T06:43:24+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.","context_count":1,"top_context_role":"background","top_context_polarity":"unclear","context_text":"; Bellardita, M.; Palmisano, L. Efficient H2 Production by Photocatalytic Water Splitting under UV or Solar Light over Variously Modified TiO2-Based Catalysts.International Journal of Hydrogen Energy 2019,44, 14796-14807. (6) Fujishima, A.; Zhang, X. Titanium Dioxide Photocatalysis: Present Situation and Fu- ture Approaches.Comptes Rendus Chim.2005,9, 750-760. (7) Nakata, K.; Fujishima, A. TiO2 Photocatalysis: Design and Applications.Journal of Photochemistry and Photobiology C: Photochemistry Reviews2012,13, 169-189. (8) Ohtani, B. Titania Photocatalysis beyond Recombination: A Critical Review.Catalysts 2013,3, 942-953. (9) Hendry, E.; Wang, F.; Shan, J.; Heinz, T. F.; Bonn, M. Electron Transport in TiO2 Probed by THz Time-Domain Spectroscopy."},{"citing_arxiv_id":"2605.31303","ref_index":37,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-29T13:38:29+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"A finite-displacement workflow is established to isolate numerical artifacts causing imaginary phonon modes in MOF-5 and to analyze remaining modes via mapping and Monte Carlo distortions for dynamical stability assessment.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.12727","ref_index":64,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Reduction of finite-size effects for second-order M{\\o}ller-Plesset perturbation theory with singularity subtraction","primary_cat":"physics.comp-ph","submitted_at":"2026-05-12T20:31:13+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.12186","ref_index":183,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage","primary_cat":"physics.chem-ph","submitted_at":"2026-05-12T14:30:11+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.00802","ref_index":2,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Determination of Density Functional Tight Binding Models for Cerium Allotropes","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-01T17:40:40+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"DFTB models for cerium allotropes were created that accurately predict band structures and energetic ordering by globally optimizing confining potentials to fit minimal DFT data and extract a many-body repulsive term.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"in this case as it allows us to systematically increase the complexity ofERep through inclu- sion of greater than 2-body interactions. Briefly, the ChIMES potentials are determined by considering the DFT total energy as a sum of atomic cluster interactions with increasing size: EDFT = naX i1 1Ei1+ naX i1>i2 2Ei1i2+ naX i1>i2>i3 3Ei1i2i3+ naX i1>i2>i3>i4 4Ei1i2i3i4+· · ·+ naX i1>i2... i nB−1>inB nBEi1i2...inB. (2) Here, the one-body terms, 1Ei1, correspond to the atomic energy constants, the two-body (2B) terms, 2Ei1i2, to all pair-wise energies, the three-body terms (3B),3Ei1i2i3, to all triplet energies, etc., all the way up to some predetermined maximum cluster size,nB. In general, ChIMES models are determined with up to four-body (4B) interactions. Each of these"},{"citing_arxiv_id":"2604.05735","ref_index":48,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Does the total energy difference method for modelling core level photoemission fail for bigger molecules?","primary_cat":"physics.chem-ph","submitted_at":"2026-04-07T11:36:14+00:00","verdict":"CONDITIONAL","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.","context_count":1,"top_context_role":"background","top_context_polarity":"background","context_text":"Nyholm, and M. Huttula. FinEstBeaMS - A wide-range Finnish- Estonian Beamline for Materials Science at the 1.5 GeV storage ring at the MAX IV Laboratory.Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 859:83-89, July 2017. ISSN 01689002. doi: 10.1016/j.nima.2017.04.002. [48] Kuno Kooser, Antti Kivim¨ aki, Paavo Turunen, Rainer P¨ arna, Liis Reisberg, Marco Kirm, Mika Valden, Marko Huttula, and Edwin Kukk. Gas-phase endstation of electron, ion and coincidence spectroscopies for diluted samples at the FinEstBeAMS beamline of the MAX IV 1.5 GeV storage ring.J Synchrotron Rad, 27 (4):1080-1091, July 2020. ISSN 1600-5775. doi:"},{"citing_arxiv_id":"2510.16155","ref_index":57,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Environment-imposed selection rules for nuclear-spin conversion of H$_2$ in molecular crystals","primary_cat":"quant-ph","submitted_at":"2025-10-17T18:59:36+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"Crystal-field tensor rank in non-magnetic molecular solids sets selection rules for nuclear-spin conversion of embedded H2, demonstrated via IR spectra showing rank-dependent Delta-m channels in CO2, N2O, and NO2 hosts.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null}],"limit":50,"offset":0}