{"total":13,"items":[{"citing_arxiv_id":"2606.29245","ref_index":10,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"QmDFT for Polycyclic Aromatics: Balancing Embedding Ground-State Fidelity and Experimental Gap Estimation","primary_cat":"quant-ph","submitted_at":"2026-06-28T07:27:53+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"An adaptive damping and DIIS protocol stabilizes QmDFT embedding with hybrid functionals on 10 PAHs, yielding LDA agreement with FCI for ground states and B3LYP agreement with experimental gaps while bypassing explicit excited-state computations.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.26833","ref_index":32,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Theoretical determination of the binding energies of methanol and related species onto amorphous solid water ice","primary_cat":"astro-ph.GA","submitted_at":"2026-06-25T10:19:12+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"DFT-derived binding energy distributions for methanol and photolysis products on ASW ice, integrated into astrochemical models, demonstrate sensitivity of radical abundances to BE calculation methods.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.03575","ref_index":4,"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":89,"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":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.27250","ref_index":45,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Atomically precise mechanosynthesis of carbon structures on hydrogenated Si(100) by inverted-mode STM","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-26T16:28:11+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"Inverted-mode STM achieves controlled C2 donation to pre-patterned sites on hydrogenated Si(100), enabling single-site, multi-site, and stepwise polyyne assembly.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.12108","ref_index":37,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Competing crystallization pathways and cold crystallization kinetics in 10OS5 liquid crystal","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-12T13:22:40+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":3.0,"formal_verification":"none","one_line_summary":"Cooling rate controls whether 10OS5 forms glass or crystallizes into conformationally disordered Cr1/Cr2 phases whose cold-crystallization energy output can be tuned by thermal history.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox, Gaussian, Inc., Wallingford CT, 2019. [36] C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 37 (1988) 785-789, https://doi.org/10.1103/PhysRevB.37.785. [37] A.D. Becke, Density‐functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98 (1993) 5648 -5652, https://doi.org/10.1063/1.464913. [38] P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields, J. Phys. Chem."},{"citing_arxiv_id":"2605.03575","ref_index":45,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"The Significant Role of Hydrogen in the Formation of Silicon Carbide in Evolved Stars","primary_cat":"astro-ph.GA","submitted_at":"2026-05-05T09:44:24+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Experiments reveal that hydrogen plays a central role in forming SiC2, the key precursor to silicon carbide nanodust in carbon-rich stars.","context_count":1,"top_context_role":"background","top_context_polarity":"background","context_text":"Energy dependence of the ion-induced sputtering yields of monatomic solids. At. Data Nucl. Data Tables 31, 1 (1984). doi: 10.1016/0092-640X(84)90016-0 [43] Horcas, I. et al. WSXM: A software for scanning probe microscopy and a tool for nanotechnology. Rev. Sci. Instrum. 78, 13705 (2007). doi: 10.1063/1.2432410 [44] Frisch, M. J. et al., Gaussian-16. (2016). Gaussian Inc. Wallingford CT. [45] A. D. Becke. Density‐functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648 (1993). doi: 10.1063/1.464913 [46] C. Lee, W. Yang and R. G. Parr. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785 (1988). doi: 10.1103/PhysRevB.37.785 [47] S. H."},{"citing_arxiv_id":"2604.13653","ref_index":48,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Ternary liquid crystalline mixture showing broad antiferroelectric smectic C$_A$* and glassy hexatic smectic X$_A$* phases","primary_cat":"cond-mat.soft","submitted_at":"2026-04-15T09:19:59+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"The designed ternary liquid crystal mixture stabilizes a broad antiferroelectric SmC_A* phase, vitrifies the hexatic SmX_A* phase, and shows evidence of altered molecular organization between SmC* and SmC_A* phases based on X-ray, dielectric, and calorimetric data.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox, Gaussian, Inc., Wallingford CT, 2019. [47] C. Lee, W. Yang, R.G. Parr, Development of the Colle -Salvetti correlation -energy formula into a functional of the electron density, Phys. Rev. B, 37 (1988) 785-789, https://doi.org/10.1103/PhysRevB.37.785. [48] A.D. Becke, Density‐functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98 (1993) 5648 -5652, https://doi.org/10.1063/1.464913. [49] S. Grimme, S. Ehrlich, L. Goerigk, Effect of the damping function in dispersion corrected density functional theory, J. Comput. Chem. 32 (2011) 1456-1465, https://doi.org/10.1002/jcc.21759."},{"citing_arxiv_id":"2601.22824","ref_index":33,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Rotational Spectroscopy as a Tool to Study Vibration-Rotation Interaction: Investigations of $^{13}$CH$_3$CN and CH$_3$$^{13}$CN up to $v_8 = 2$ and a Search for $v_8 = 2$ Transitions toward Sagittarius B2(N)","primary_cat":"astro-ph.GA","submitted_at":"2026-01-30T10:51:10+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"New spectroscopic measurements of 13CH3CN and CH3^13CN up to v8=2 yield precise l-component energy spacings of 22.93 and 21.79 cm^{-1} from perturbations and enable targeted searches in star-forming regions.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2511.13677","ref_index":41,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Open-shell frozen natural orbital approach for quantum eigensolvers","primary_cat":"physics.chem-ph","submitted_at":"2025-11-17T18:32:03+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2506.14665","ref_index":9,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Accurate and scalable exchange-correlation with deep learning","primary_cat":"physics.chem-ph","submitted_at":"2025-06-17T15:56:56+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.","context_count":1,"top_context_role":"background","top_context_polarity":"background","context_text":"Ernzerhof. Generalized Gradient Approximation Made Simple.Phys. Rev. Lett., 77:3865, 1996. doi: 10.1103/PhysRevLett.77.3865. [8] A. D. Becke. Density-functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98(7):5648-5652, Apr. 1993. ISSN 0021-9606. doi: 10.1063/1.464913. URLhttps: //doi.org/10.1063/1.464913. [9] S. Grimme. Semiempirical hybrid density functional with perturbative second-order correlation.The Journal of Chemical Physics, 124(3):034108, Jan. 2006. ISSN 0021-9606. doi: 10.1063/1.2148954. URL https://doi.org/10.1063/1.2148954. [10] J. Sun, A. Ruzsinszky, and J. Perdew. Strongly Constrained and Appropriately Normed Semilocal Density Functional."},{"citing_arxiv_id":"2404.01044","ref_index":5,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Discovery of thionylimide, HNSO, in space: the first N-, S- and O-bearing interstellar molecule","primary_cat":"astro-ph.GA","submitted_at":"2024-04-01T10:57:08+00:00","verdict":"ACCEPT","verdict_confidence":"MODERATE","novelty_score":9.0,"formal_verification":"none","one_line_summary":"First interstellar detection of HNSO with column density (8 ± 1)×10^13 cm^{-2} and abundance ~6×10^{-10} relative to H2, proposed to form via NSO + H on icy grains.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"1907.01467","ref_index":27,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Electron enrichment of zigzag edges of armchair-oriented graphene nano-ribbons increases their stability and induces pinning of Fermi level","primary_cat":"cond-mat.mes-hall","submitted_at":"2019-07-02T15:54:19+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"Electron capture at zigzag edges stabilizes armchair GNRs, eliminates spin polarization in the ground state, and induces Fermi level pinning with valence and conduction band slopes of approximately 0.1 and 0.9.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null}],"limit":50,"offset":0}