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Reliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals.
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFImpact of the Angular Alignment on the Crystal Field and Intrinsic Doping of Bilayer Graphene/BN Heterostructures.
Nano Lett
January 2025
Université Paris-Saclay, CNRS, Centre de Nanosciences et de Nanotechnologies (C2N), 91120 Palaiseau, France.
The ability to tune the energy gap in bilayer graphene makes it the perfect playground for the study of the effects of internal electric fields, such as the crystalline field, which are developed when other layered materials are deposited on top of it. Here, we introduce a novel device architecture allowing simultaneous control over the applied displacement field and the crystalline alignment between two materials. Our experimental and numerical results confirm that the crystal field and electrostatic doping due to the interface reflect the 120° symmetry of the bilayer graphene/BN heterostructure and are highly affected by the commensurate state.
View Article and Find Full Text PDFLarge exciton binding energy in a bulk van der Waals magnet from quasi-1D electronic localization.
Nat Commun
January 2025
Department of Physics, University of Michigan, Ann Arbor, MI, USA.
Excitons, bound electron-hole pairs, influence the optical properties in strongly interacting solid-state systems and are typically most stable and pronounced in monolayer materials. Bulk systems with large exciton binding energies, on the other hand, are rare and the mechanisms driving their stability are still relatively unexplored. Here, we report an exceptionally large exciton binding energy in single crystals of the bulk van der Waals antiferromagnet CrSBr.
View Article and Find Full Text PDFAdvances in systematic conservation planning to meet global biodiversity goals.
Trends Ecol Evol
January 2025
Department of Marine Sciences, University of the Aegean, Mytilene, 81100, Greece.
Systematic conservation planning (SCP) involves the cost-effective placement and application of management actions to achieve biodiversity conservation objectives. Given the political momentum for greater global nature protection, restoration, and improved management of natural resources articulated in the targets of the Global Biodiversity Framework, assessing the state-of-the-art of SCP is timely. Recent advances in SCP include faster and more exact algorithms and software, inclusion of ecosystem services and multiple facets of biodiversity (e.
View Article and Find Full Text PDFCarbon dioxide, global boiling, and climate carnage, from generation to assimilation, photocatalytic conversion to renewable fuels, and mechanism.
Sci Total Environ
January 2025
Program in Environmental and Polymer Engineering, Graduate School of INHA University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Republic of Korea; Department of Environmental Engineering, INHA University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Republic of Korea. Electronic address:
The increasing CO concentration in the atmosphere has substantial impacts on the global temperature. For energy sustainability and minimization of the effects of global warming, an approach to understand CO capturing and a carbon neutral culture is extremely essential in the present circumstances. The CO emission from vehicles and industries can be minimized using energy cost-effective techniques and can be converted more selectively into reusable fuels via thermochemical, electrochemical, photochemical, photocatalytic, electrocatalytic, biological and inorganic carbonate-based approaches.
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