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Journal articles on the topic 'Triplets de frontière'

Author: Grafiati

Published: 8 June 2024

Last updated: 31 July 2025

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1

Qian, Yan, Yeren Ni, Shouzhen Yue, et al. "Spiro[fluorene-9,9′-xanthene]-based universal hosts for understanding structure–property relationships in RGB and white PhOLEDs." RSC Advances 5, no. 38 (2015): 29828–36. http://dx.doi.org/10.1039/c5ra00694e.

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2

Zhang, Zheng-Feng, and Ming-Der Su. "Insights into the Factors Controlling the Origin of Activation Barriers in the [2 + 2] Cycloaddition Reactions of Heavy Imine-like Molecules Featuring a Ge=Group 15 Double Bond with Heterocumulenes." Molecules 30, no. 9 (2025): 1905. https://doi.org/10.3390/molecules30091905.

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The [2 + 2] cycloaddition reactions of the heterocumulene (N=C=N) with the heavy imine-like molecule Ge=G15-Rea (G15 = Group 15 element) were examined using density functional theory (M06-2X-D3/def2-TZVP). The theoretical findings indicate that the doubly bonded Ge=G15 moiety in Ge=G15-Rea (L1L2Ge=G15L3) is characterized by electron-sharing bonding between the triplet L1L2Ge and triplet G15–L3 fragments. All five Ge=G15-based heavy imine analogues readily undergo [2 + 2] cycloaddition reactions with N=C=N. Energy decomposition analysis (EDA–NOCV) suggests that the [2 + 2] cycloaddition reactio

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3

Jiang, Jie, Shengwei Guo, Xiaorong Wang, Liyan Xu, Qiang Li, and Xiaoxin Zhang. "Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes." Royal Society Open Science 6, no. 1 (2019): 181199. http://dx.doi.org/10.1098/rsos.181199.

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The frontier molecular orbitals, UV–Vis absorption spectra, charge transfer (CT) and triplet excited states of 12 expanded D–A porphyrin/benzoporphyrin complexes were investigated using the density functional theory (DFT) method and time-dependent DFT in this work. The results showed that thiophene was an effective fragment for absorption of ‘long wavelength’, while the benzoporphyrin worked on the ‘short wavelength’, which was derived from its saddle-shaped structure; this expanded D–A conjugated system had a mild CT process with anthraquinone/isoindigo as acceptors and a strong CT process wi

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4

Wijesinghe, Channa A., Marja Niemi, Nikolai V. Tkachenko, et al. "Photoinduced electron transfer in a directly linked meso-triphenylamine zinc porphyrin-quinone dyad." Journal of Porphyrins and Phthalocyanines 15, no. 05n06 (2011): 391–400. http://dx.doi.org/10.1142/s108842461100329x.

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A multimodular donor-acceptor system composed of three triphenylamine entities at the meso-positions of a zinc porphyrin macrocycle and a quinone at the fourth meso-position was newly synthesized and characterized. The triphenylamine entities acted as energy transferring antenna units in addition of improving the electron donor ability of the zinc porphyrin. Appreciable electronic interactions of the triphenylamine and quinone entities with the porphyrin π-system were observed. In agreement with the spectral and electrochemical results, the computational studies performed by the DFT B3LYP/3-21

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5

Wearing, Emily R., Yu-Cheng Yeh, Gianmarco G. Terrones, et al. "Visible light–mediated aza Paternò–Büchi reaction of acyclic oximes and alkenes to azetidines." Science 384, no. 6703 (2024): 1468–76. http://dx.doi.org/10.1126/science.adj6771.

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The aza Paternò–Büchi reaction is a [2+2]-cycloaddition reaction between imines and alkenes that produces azetidines, four-membered nitrogen-containing heterocycles. Currently, successful examples rely primarily on either intramolecular variants or cyclic imine equivalents. To unlock the full synthetic potential of aza Paternò–Büchi reactions, it is essential to extend the reaction to acyclic imine equivalents. Here, we report that matching of the frontier molecular orbital energies of alkenes with those of acyclic oximes enables visible light–mediated aza Paternò–Büchi reactions through tripl

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6

Ewen, Pascal R., Jan Sanning, Tobias Koch, Nikos L. Doltsinis, Cristian A. Strassert, and Daniel Wegner. "Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes – a new strategy for OLED materials." Beilstein Journal of Nanotechnology 5 (November 26, 2014): 2248–58. http://dx.doi.org/10.3762/bjnano.5.234.

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The improvement of molecular electronic devices such as organic light-emitting diodes requires fundamental knowledge about the structural and electronic properties of the employed molecules as well as their interactions with neighboring molecules or interfaces. We show that highly resolved scanning tunneling microscopy (STM) and spectroscopy (STS) are powerful tools to correlate the electronic properties of phosphorescent complexes (i.e., triplet emitters) with their molecular structure as well as the local environment around a single molecule. We used spectroscopic mapping to visualize severa

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Siegert, Benjamin, Andrea Donarini, and Milena Grifoni. "Effects of spin–orbit coupling and many-body correlations in STM transport through copper phthalocyanine." Beilstein Journal of Nanotechnology 6 (December 22, 2015): 2452–62. http://dx.doi.org/10.3762/bjnano.6.254.

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The interplay of exchange correlations and spin–orbit interaction (SOI) on the many-body spectrum of a copper phtalocyanine (CuPc) molecule and their signatures in transport are investigated. We first derive a minimal model Hamiltonian in a basis of frontier orbitals that is able to reproduce experimentally observed singlet–triplet splittings. In a second step SOI effects are included perturbatively. Major consequences of the SOI are the splitting of former degenerate levels and a magnetic anisotropy, which can be captured by an effective low-energy spin Hamiltonian. We show that scanning tunn

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8

SANTOS, José Carlos dos, and Márcia Regina RISTOW. "CARTOGRAPHIES IN THE TROPIC OF CAPRICORN: AION, CHRONOS AND SOLDIERS IN THE TRIPLE FRONTIER." Boletim de Conjuntura (BOCA) 16, no. 46 (2023): 559–84. https://doi.org/10.5281/zenodo.10049329.

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The Tropic of Capricorn cuts through the Brazilian states of Paraná, São Paulo and Mato Grosso. A territory that, in the 16th century, was under Spanish control. The current triple border formed by Brazil, Paraguay and Argentina are located in this same and modified territory. In it, memories of the past and present intersect in different ways. We present the discussion on the text of a Military Report, written in 1942, written by the 3rd Sergeant of the Army, Manuel Cursino Dias Paredes, during his visit to this triple border; he travels by hydrographic route on the Iguassu, Paraná and I

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9

Langlois, Adam, Hai-Jun Xu, Paul-Ludovic Karsenti, Claude P. Gros, and Pierre D. Harvey. "Very fast singlet and triplet energy transfers in a tri-chromophoric porphyrin dyad aided by the truxene platform." Journal of Porphyrins and Phthalocyanines 19, no. 01-03 (2015): 427–41. http://dx.doi.org/10.1142/s1088424615500327.

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A trichromophoric dyad composed of an octa-β-alkyl-palladium(II)porphyrin (donor) and two tri-meso-aryl-zinc(II)porphyrins (acceptors) held by a truxene spacer exhibits very fast rates for triplet energy transfers at 77 (kET(T1) = 1.63 × 108 s-1) and 298 K (kET(T1) = 3.44 × 108 s-1), whereas the corresponding singlet energy transfer rates, kET(S1) = 3.9 × 1010 s-1 (77 K) and kET(S1) = 6.0 × 1010 s-1 (298 K), are also considered fast. The interpretation for these results is that the energy transfer processes proceed via a through bond Dexter mechanism (i.e. double electron exchange) supported b

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10

Watts, Jonathan K., and Masad J. Damha. "2′F-Arabinonucleic acids (2′F-ANA) — History, properties, and new frontiers." Canadian Journal of Chemistry 86, no. 7 (2008): 641–56. http://dx.doi.org/10.1139/v08-049.

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The development of arabinonucleosides and oligoarabinonucleotides is described, focusing especially on 2′-deoxy-2′-fluoroarabinonucleosides (araF-N) and -oligonucleotides (2'F-ANA). In addition to their chemical and enzymatic synthesis, we discuss various properties of 2′F-ANA: hydrolytic stability (to nucleases, acids, and bases), binding affinity to complementary strands, structure and conformation, and optimization of RNase H activity. We also discuss the use of 2′F-ANA in gene-silencing approaches (antisense, siRNA), and in the stabilization of higher-order structures (such as triplexes an

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11

Ren, Zhongqiang, Jiaoyang Li, Han Zhang, Sven Koenig, Sivakumar Rathinam, and Howie Choset. "Binary Branching Multi-Objective Conflict-Based Search for Multi-Agent Path Finding." Proceedings of the International Conference on Automated Planning and Scheduling 33, no. 1 (2023): 361–69. http://dx.doi.org/10.1609/icaps.v33i1.27214.

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This paper considers a multi-agent multi-objective path-finding problem that requires not only finding collision-free paths for multiple agents from their respective start locations to their respective goal locations but also optimizing multiple objectives simultaneously. In general, there is no single solution that optimizes all the objectives simultaneously, and the problem is thus to find the so-called Pareto-optimal frontier. To solve this problem, an algorithm called Multi-Objective Conflict-Based Search (MO-CBS) was recently developed and is guaranteed to find the exact Pareto-optimal fr

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12

Arsentyeva, Irina. "The Triple Frontier of Brazil, Argentina and Paraguay: Current State and Prospects for Development." IBEROAMERICA, no. 3 (2020): 121–44. http://dx.doi.org/10.37656/s20768400-2020-3-06.

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13

Dick, David G., та Douglas W. Stephan. "Structure and magnetic properties of [Cp2M(μ-PEt2)]2 (M = Ti, Zr)". Canadian Journal of Chemistry 69, № 7 (1991): 1146–52. http://dx.doi.org/10.1139/v91-170.

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The complex [Cp2Ti(μ-PEt2)]2 (1) crystallizes in the monoclinic space group P21/n with a = 16.591(3) Å, b = 8.662(2) Å, c = 37.407(2) Å, β = 102.40(1)°, Z = 8, and V = 5250(2) Å3. The Ti2P2 core of the dimeric complex is planar and the angles at Ti and P are close to 90°. The Ti … Ti separations were found to be 3.732(1) and 3.706(1) Å in the two independent molecules in the unit cell. Bulk magnetic susceptibility measurements on solid 1 show that the species is diamagnetic over the range 5–340 K. The coupling constant for the antiferromagnetic interaction between the Ti centers of 1 is found

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14

Sampson, Thomas. "Dynamic Selection: An Idea Flows Theory of Entry, Trade, and Growth *." Quarterly Journal of Economics 131, no. 1 (2015): 315–80. http://dx.doi.org/10.1093/qje/qjv032.

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Abstract This article develops an idea flows theory of trade and growth with heterogeneous firms. Entrants learn from incumbent firms, and the diffusion technology is such that learning depends not on the frontier technology, but on the entire distribution of productivity. By shifting the productivity distribution upward, selection causes technology diffusion, and in equilibrium this dynamic selection process leads to endogenous growth without scale effects. On the balanced growth path, the productivity distribution is a traveling wave with a lower bound that increases over time. The free entr

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15

Liu, Hengjia, and Guohua Xie. "Post-synthesis from Lewis acid–base interaction: an alternative way to generate light and harvest triplet excitons." Beilstein Journal of Organic Chemistry 18 (July 12, 2022): 825–36. http://dx.doi.org/10.3762/bjoc.18.83.

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The changes in absorption and emission of fluorescent materials with the introduction of Lewis acids have been frequently observed due to either physical or chemical interactions. In this mini-review, we elaborate how Lewis acids adjust the optical properties and the bandgap of luminescent materials by simple coordination reactions. It is common that fluorescent materials containing Lewis basic nitrogen heterocycles are more likely to provide the feasible band gap modulation. The essence of such phenomenon originates from Lewis acid–base coordination and adducts, which highly depends on the el

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16

Gümüş, Selçuk, and Ayşegül Gümüş. "A computational study on a series of phenanthrene and phenanthroline based potential organic photovoltaics." Macedonian Journal of Chemistry and Chemical Engineering 36, no. 2 (2017): 239. http://dx.doi.org/10.20450/mjcce.2017.1199.

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A series of phenanthrene and phenanthroline derivatives were considered computationally by the application of Density Functional Theory at the B3LYP/6-31++G(d,p) level to investigate their potential usage as organic solar cell components, thermally activated delayed fluorescence and nonlinear optic compounds. The structures were constructed as a D-π-A motif in order to increase the ability to achieve intramolecular charge transfer enabling them to act as organic semiconductors. The inter-frontier energy gap of all compounds was found to be in the range of semiconductors. The thermally activate

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17

Ponte, Fortuna, Davide Maria Scopelliti, Nico Sanna, Emilia Sicilia, and Gloria Mazzone. "How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly." Molecules 27, no. 17 (2022): 5635. http://dx.doi.org/10.3390/molecules27175635.

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Ruthenium-based complexes represent a new frontier in light-mediated therapeutic strategies against cancer. Here, a density functional-theory-based computational investigation, of the photophysical properties of a conjugate BODIPY-Ru(II) complex, is presented. Such a complex was reported to be a good photosensitizer for photodynamic therapy (PDT), successfully integrating the qualities of a NIR-absorbing distyryl-BODIPY dye and a PDT-active [Ru(bpy)3]2+ moiety. Therefore, the behaviour of the conjugate BODIPY-Ru(II) complex was compared with those of the metal-free BODIPY chromophore and the R

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18

Abdullah, Taghreed, Yakoub Bazi, Mohamad M. Al Rahhal, Mohamed L. Mekhalfi, Lalitha Rangarajan, and Mansour Zuair. "TextRS: Deep Bidirectional Triplet Network for Matching Text to Remote Sensing Images." Remote Sensing 12, no. 3 (2020): 405. http://dx.doi.org/10.3390/rs12030405.

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Exploring the relevance between images and their respective natural language descriptions, due to its paramount importance, is regarded as the next frontier in the general computer vision literature. Thus, recently several works have attempted to map visual attributes onto their corresponding textual tenor with certain success. However, this line of research has not been widespread in the remote sensing community. On this point, our contribution is three-pronged. First, we construct a new dataset for text-image matching tasks, termed TextRS, by collecting images from four well-known different

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19

Fosu, Emmanuel Adu, Collins Obuah, Louis Hamenu, Albert Aniagyei, Michael Kojo Ainooson, and Krishna K. Govender. "Quantum Mechanistic Studies of the Oxidation of Ethylene by Rhenium Oxo Complexes." Journal of Chemistry 2021 (August 21, 2021): 1–11. http://dx.doi.org/10.1155/2021/7931956.

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Transition-metal-mediated oxygen transfer reactions are of importance in both industry and academia; thus, a series of rhenium oxo complexes of the type ReO3L (L = O−, Cl−, F−, OH−, Br−, I−) and their effects as oxidation catalysts on ethylene have been studied. The activation and reaction energies for the addition pathways involving multiple spin states (singlet and triplet) have been computed. In all cases, structures on the singlet potential energy surfaces showed higher stability compared to their counterparts on the triplet potential energy surfaces (PESs). Frontier Molecular Orbital calc

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20

Woon, Kai Lin, Zhao Xian Chong, Azhar Ariffin, and Chee Seng Chan. "Relating molecular descriptors to frontier orbital energy levels, singlet and triplet excited states of fused tricyclics using machine learning." Journal of Molecular Graphics and Modelling 105 (June 2021): 107891. http://dx.doi.org/10.1016/j.jmgm.2021.107891.

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21

Suishu, Takaaki, Seiichiro Tsuru, Tetsuro Shimo, and Kenichi Somekawa. "Singlet and triplet photocycloaddition reactions of 2-pyridones with propenoate and 2,4-pentadienotes, and the frontier molecular orbital analysis." Journal of Heterocyclic Chemistry 34, no. 3 (1997): 1005–11. http://dx.doi.org/10.1002/jhet.5570340346.

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22

Kuznetsov, Aleksey E. "Comparison of P- and As-core-modified porphyrins with the parental porphyrin: a computational study." Pure and Applied Chemistry 93, no. 5 (2021): 561–70. http://dx.doi.org/10.1515/pac-2020-1105.

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Abstract The first comparative DFT (B3LYP/6-31G*) study of the Zn-porphyrin and its two derivatives, ZnP(P)4 and ZnP(As)4, is reported. For all three species studied, ZnP, ZnP(P)4 and ZnP(As)4, the singlet was calculated to be the lowest-energy structure and singlet-triplet gap was found to decrease from ca. 41—42 kcal/mol for N to ca. 17—18 kcal/mol for P and to ca. 10 kcal/mol for As. Both ZnP(P)4 and ZnP(As)4 were calculated to attain very pronounced bowl-like shapes. The frontier molecular orbitals (MOs) of the core-modified porphyrins are quite similar to the ZnP frontier MOs. For the HOM

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23

Xiang, Yunjie, Jie Zhang, and Shaohui Zheng. "Designing Potential Donor Materials Based on DRCN5T with Halogen Substitutions: A DFT/TDDFT Study." International Journal of Molecular Sciences 22, no. 24 (2021): 13498. http://dx.doi.org/10.3390/ijms222413498.

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Experimental researchers have found that the organic solar cell (OSC) based on DRCN5T (an oligothiophene) possesses excellent power conversion efficiency (PCE) of 10.1%. However, to date, there have been few studies about halogenation of DRCN5T, and its effects on photovoltaic properties of halogenated DRCN5T are still not clear. In the present work, we first perform benchmark calculations and effectively reproduce experimental results. Then, eight halogenated DRCN5T molecules are designed and investigated theoretically by using density functional theory (DFT) and time-dependent DFT. The dipol

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24

SUISHU, T., S. TSURU, T. SHIMO, and K. SOMEKAWA. "ChemInform Abstract: Singlet and Triplet Photocycloaddition Reactions of 2-Pyridones with Propenoate and 2,4-Pentadienoates, and the Frontier Molecular Orbital Analysis." ChemInform 28, no. 44 (2010): no. http://dx.doi.org/10.1002/chin.199744055.

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25

Tang, Chunmei, Weihua Zhu, and Kaiming Deng. "Density functional energetics and frontier orbitals analysis for the derivatives of the nonclassical triplet-pentagon-fusion fullerene C64X (X=Si and Ge)." Journal of Molecular Structure: THEOCHEM 950, no. 1-3 (2010): 36–40. http://dx.doi.org/10.1016/j.theochem.2010.03.019.

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26

ZHANG, XIAOYU, WEIPING ZHANG, and FANKAI MENG. "TIME-DEPENDENT DENSITY FUNCTIONAL THEORY STUDY ON DYNAMICS OF HYDROGEN BONDING IN EXCITED STATES OF TRANS-ACETANILIDE IN METHANOL SOLVENT." Journal of Theoretical and Computational Chemistry 11, no. 02 (2012): 421–35. http://dx.doi.org/10.1142/s0219633612500290.

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The hydrogen-bonding dynamics in both singlet and triplet excited states of the trans-acetanilide ( AA ) in methanol ( MeOH ) solvent was investigated using the time-dependent density functional theory (TDDFT) method. Geometric optimizations of the hydrogen-bonded AA–MeOH complexes considered here as well as the isolated AA and MeOH molecules were performed using density functional theory (DFT) method. At the same time, the TDDFT method was performed to calculate the electronic transition energies and corresponding oscillation strengths of all the compounds in the low-lying electronically exci

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27

Bichan, Nataliya G., Ekaterina N. Ovchenkova, Varvara A. Mozgova, et al. "Donor–Acceptor Complexes of (5,10,15,20-Tetra(4-methylphenyl)porphyrinato)cobalt(II) with Fullerenes C60: Self-Assembly, Spectral, Electrochemical and Photophysical Properties." Molecules 27, no. 24 (2022): 8900. http://dx.doi.org/10.3390/molecules27248900.

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The noncovalent interactions of (5,10,15,20-tetra(4-methylphenyl)porphinato)cobalt(II) (CoTTP) with C60 and 1-N-methyl-2-(pyridin-4-yl)-3,4-fullero[60]pyrrolidine (PyC60) were studied in toluene using absorption and fluorescence titration methods. The self-assembly in the 2:1 complexes (the triads) (C60)2CoTTP and (PyC60)2CoTTP was established. The bonding constants for (C60)2CoTTP and (PyC60)2CoTTP are defined to be (3.47 ± 0.69) × 109 and (1.47 ± 0.28) × 1010 M−2, respectively. 1H NMR, IR spectroscopy, thermogravimetric analysis and cyclic voltammetry data have provided very good support in

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Ji, Yan-Lin, and Quan-Song Li. "Boron-containing thermally activated delayed blue fluorescence materials via donor tuning: A theoretical study." Chinese Journal of Chemical Physics 35, no. 3 (2022): 499–508. http://dx.doi.org/10.1063/1674-0068/cjcp2203039.

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Based on the boron-containing thermally activated delayed fluorescence (TADF) compound p-AC (AC: acridine) 5,9-dioxa-13b-boranaphtho [3,2,1-de] anthracene (a), a series of new TADF molecules b1−b4 were designed via adding two nitrogen atoms at the AC donor part. Density functional theory and time-dependent density functional theory calculations were performed on the frontier orbital energy levels, emission spectra, singlet-triplet states energy gaps (Δ EST), reverse intersystem crossing (RISC) rate constant ( kRISC) for compounds a and b1−b4. Our calculation results show that the maximum emiss

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29

Till, Holger, Georg Singer, Christoph Castellani, and Berndt Urlesberger. "Loop Ileostomy in Europe's Tiniest Male Newborn for Meconium-Related Ileus." European Journal of Pediatric Surgery Reports 09, no. 01 (2021): e17-e19. http://dx.doi.org/10.1055/s-0040-1721406.

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AbstractWith the advances of neonatology, the survival rate for “live-born periviable fetuses” weighing < 300 g, a subgroup of extremely low birth weight (BW) infants, has improved over the past 10 years. Meconium-related ileus (MRI) represents an early postnatal hazard, and, if medical evacuation fails, a surgical challenge in such immature babies. We report the interdisciplinary management of surgically treated MRI in a newborn with a BW of 273 g. According to the worldwide database held by the University of Iowa, he is registered as the tiniest male newborn in Europe. The boy was born in

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Shee, James, John L. Weber, David R. Reichman, Richard A. Friesner, and Shiwei Zhang. "On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond." Journal of Chemical Physics 158, no. 14 (2023): 140901. http://dx.doi.org/10.1063/5.0134009.

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Approximate solutions to the ab initio electronic structure problem have been a focus of theoretical and computational chemistry research for much of the past century, with the goal of predicting relevant energy differences to within “chemical accuracy” (1 kcal/mol). For small organic molecules, or in general, for weakly correlated main group chemistry, a hierarchy of single-reference wave function methods has been rigorously established, spanning perturbation theory and the coupled cluster (CC) formalism. For these systems, CC with singles, doubles, and perturbative triples is known to achiev

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Santos-Magalhães, N. S., E. A. Bouton, and H. M. De Oliveira. "HOW TO REPRESENT THE GENETIC CODE?" Revista de Ensino de Bioquímica 2, no. 2 (2004): 13. http://dx.doi.org/10.16923/reb.v2i2.145.

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The advent of molecular genetic comprises a true revolution of far-reaching consequences for human-kind, which evolved into a specialized branch of the modern-day Biochemistry. The analysis of specicgenomic information are gaining wide-ranging interest because of their signicance to the early diag-nosis of disease, and the discovery of modern drugs. In order to take advantage of a wide assortmentof signal processing (SP) algorithms, the primary step of modern genomic SP involves convertingsymbolic-DNA sequences into complex-valued signals. How to represent the genetic code? Despitebeing extens

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32

Lazorski, Megan, Nilakshi Devi, Damilola Caleb Akintayo, et al. "(Invited) Overcoming Barriers through Intentional Design: Photosensitizers and Workforce Development." ECS Meeting Abstracts MA2025-01, no. 42 (2025): 2290. https://doi.org/10.1149/ma2025-01422290mtgabs.

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This work explores methods for expanding the energy sciences frontier in two critical dimensions: (1) probing the use of spin-control for lifetime elongation in first-row transition metal (FRTM) photosensitizers, and (2) improving workforce development programs in STEM. While seemingly disparate, these two bodies of work share a common methodology and goal: removing barriers that often reinforce historical benchmarks and ultimately limit scientific progress. Photosensitizers are compounds that absorb light and convert it into chemical potential that overcomes barriers to costly energetic proce

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Acharya, Swagata, Dimitar Pashov, Cédric Weber, Hyowon Park, Lorenzo Sponza, and Mark Van Schilfgaarde. "Evening out the spin and charge parity to increase $${T}_{c}$$ in $${{\rm{Sr}}}_{2}{{\rm{RuO}}}_{4}$$." Communications Physics 2, no. 1 (2019). http://dx.doi.org/10.1038/s42005-019-0254-1.

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AbstractUnconventional superconductivity in $${{\rm{Sr}}}_{2}{{\rm{RuO}}}_{4}$$Sr2RuO4 has been intensively studied for decades. However, the nature of pairing continues to be widely debated. Here we develop a detailed ab initio theory, coupling quasiparticle self-consistent GW approximation with dynamical mean field theory (DMFT), including both local and non-local correlations to address the subtle interplay among spin, charge and orbital degrees of freedom. We report that the superconducting instability has multiple triplet and singlet components. In the unstrained case the triplet eigenval

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34

Monteiro, Ana Shirley, Regivan Santiago, Benjamín Bedregal, Eduardo Palmeira, and Juscelino Araújo. "On retractions and extension of quasi-overlap and quasi-grouping functions defined on bounded lattices." Journal of Intelligent & Fuzzy Systems, November 16, 2023, 1–14. http://dx.doi.org/10.3233/jifs-232805.

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Saminger-Platz, Klement, and Mesiar (2008) extended t-norms from a complete sublattice to its respective lattice using the conventional definition of sublattice. In contrast, Palmeira and Bedregal (2012) introduced a more inclusive sublattice definition, via retractions. They expanded various important mathematical operators, including t-norms, t-conorms, fuzzy negations, and automorphisms. They also introduced De Morgan triples (semi-triples) for these operators and provided their extensions in their groundbreaking work. In this paper, we propose a method of extending quasi-overlap functions

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Ikeda, Akihiko, Yasuhiro H. Matsuda, Keisuke Sato, et al. "Signature of spin-triplet exciton condensations in LaCoO3 at ultrahigh magnetic fields up to 600 T." Nature Communications 14, no. 1 (2023). http://dx.doi.org/10.1038/s41467-023-37125-4.

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AbstractBose-Einstein condensation of electron-hole pairs, exciton condensation, has been effortfully investigated since predicted 60 years ago. Irrefutable evidence has still been lacking due to experimental difficulties in verifying the condensation of the charge neutral and non-magnetic spin-singlet excitons. Whilst, condensation of spin-triplet excitons is a promising frontier because spin supercurrent and spin-Seebeck effects will be observable. A canonical cobaltite LaCoO3 under very high magnetic fields is a propitious candidate, yet to be verified. Here, we unveil the exotic phase diag

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Pereira, Bianca da Silva Alcantara, Adriana Zilly, Juliana Cristina dos Santos Monteiro, Nayara Gonçalves Barbosa, and Flávia Azevedo Gomes-Sponholz. "Prevalência do aleitamento materno entre povos Indígenas da Tríplice Fronteira: Brasil, Argentina e Paraguai." Revista Brasileira de Saúde Materno Infantil 23 (2023). http://dx.doi.org/10.1590/1806-9304202300000237.

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Resumo Objetivos: verificar a prevalência do aleitamento materno e estado nutricional de crianças de origem indígena até dois anos de idade na região de tríplice fronteira: Brasil, Argentina e Paraguai. Métodos: foram analisados dados do Sistema de Vigilância Nutricional e Alimentar Indígena, sendo um estudo transversal e descritivo. A pesquisa foi realizada em 2018, com dados referentes à 2017. Foram incluídos registros de crianças indígenas de zero a dois anos de idade, de ambos os sexos. Os dados foram extraídos do mapa de acompanhamento de crianças indígenas. Foi avaliada a prevalência do

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Mohd Jamel, Nor Shafiq, Kai Lin Woon, Muhammad Kumayl AbdWahab, et al. "Effect of Fluorination on the properties of 9,9'‐(sulfonylbis(4,1‐phenylene))bis(3‐(tert‐butyl)‐6‐fluoro‐9H‐carbazole) as Host for Thermally Activated Delayed Fluorescent Emitters." ChemPhotoChem, May 27, 2024. http://dx.doi.org/10.1002/cptc.202400138.

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To enhance organic light emitting diode (OLED) performance, host materials with high triplet energies are crucial for confining excitons, despite increasing driving voltages due to the singlet‐triplet energy gap. We synthesized sulfonylbis(4,1‐phenylene)bis(3,6‐disubstituted‐9H‐carbazole) derivatives as donor‐acceptor‐donor host materials, namely compounds 3, 5 and 7, with varying fluorination levels. These compounds show moderate singlet‐triplet energy splitting and molecular dipole moments, allowing for fine‐tuning of hole‐transport mobilities, deeper frontier orbital energies, and a red shi

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Zeng, Weixuan, Cheng Zhong, Hugo Bronstein, and Felix Plasser. "Understanding and Tuning Singlet‐Triplet (S1/T1) Energy Gaps in Planar Organic Chromophores." Angewandte Chemie, March 10, 2025. https://doi.org/10.1002/ange.202502485.

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Molecules with large gaps between their first singlet and triplet excited states (ΔEST) are key components of various modern technologies, most prominently singlet fission photovoltaics and triplet‐triplet annihilation upconversion. The design of these molecules is hampered by the fact that only limited rules for maximizing ΔEST exist, other than increasing the overlap between the frontier molecular orbitals (FMO). Here we suggest a new strategy for tuning and maximizing ΔEST based on a detailed analysis of the underlying quantum mechanical energy terms. We present a model based on the transit

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Zeng, Weixuan, Cheng Zhong, Hugo Bronstein, and Felix Plasser. "Understanding and Tuning Singlet‐Triplet (S1/T1) Energy Gaps in Planar Organic Chromophores." Angewandte Chemie International Edition, March 10, 2025. https://doi.org/10.1002/anie.202502485.

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Molecules with large gaps between their first singlet and triplet excited states (ΔEST) are key components of various modern technologies, most prominently singlet fission photovoltaics and triplet‐triplet annihilation upconversion. The design of these molecules is hampered by the fact that only limited rules for maximizing ΔEST exist, other than increasing the overlap between the frontier molecular orbitals (FMO). Here we suggest a new strategy for tuning and maximizing ΔEST based on a detailed analysis of the underlying quantum mechanical energy terms. We present a model based on the transit

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Zhu, Xiaoyu, Yingze Zhang, Junhui Miao, Jun Liu, and Lixiang Wang. "Individually Tunable Energy Levels of Oligomers Based on N−B←N Units." Angewandte Chemie International Edition, August 21, 2024. http://dx.doi.org/10.1002/anie.202411023.

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Opto‐electronic properties and device performance of organic semiconductors are mainly determined by energy levels of their frontier molecular orbitals, e.g. lowest unoccupied molecular orbital (ELUMO) and highest occupied molecular orbital (EHOMO) in the ground state, first singlet state (ES1) and first triplet state (ET1) in the excited state. These energy levels are always intricately intertwined. Herein, we report a series of monodisperse oligomers based on double B←N bridged bipyridine (BNBP) units. With the increasing number of repeating units, the oligomers exhibit gradually downshifted

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Zhu, Xiaoyu, Yingze Zhang, Junhui Miao, Jun Liu, and Lixiang Wang. "Individually Tunable Energy Levels of Oligomers Based on N−B←N Units." Angewandte Chemie, August 21, 2024. http://dx.doi.org/10.1002/ange.202411023.

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Opto‐electronic properties and device performance of organic semiconductors are mainly determined by energy levels of their frontier molecular orbitals, e.g. lowest unoccupied molecular orbital (ELUMO) and highest occupied molecular orbital (EHOMO) in the ground state, first singlet state (ES1) and first triplet state (ET1) in the excited state. These energy levels are always intricately intertwined. Herein, we report a series of monodisperse oligomers based on double B←N bridged bipyridine (BNBP) units. With the increasing number of repeating units, the oligomers exhibit gradually downshifted

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Deng, Gang-Hua, Jesse B. Brown, Haley Fisher, et al. "The anisotropic nature of singlet fission in single crystalline organic semiconductors." Chemical Physics Reviews 4, no. 4 (2023). http://dx.doi.org/10.1063/5.0166062.

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The escalating global energy predicament implores for a revolutionary resolution—one that converts sunlight into electricity—holding the key to supreme conversion efficiency. This comprehensive review embarks on the exploration of the principle of generating multiple excitons per absorbed photon, a captivating concept that possesses the potential to redefine the fundamental confines of conversion efficiency, albeit its application remains limited in photovoltaic devices. At the nucleus of this phenomenon are two principal processes: multiple exciton generation (MEG) within quantum-confined env

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Wang, Xiaopeng, Siyu Gao, Aizhu Wang, Bo Wang, and Noa Marom. "Multiple resonance induced thermally activated delayed fluorescence: Effect of chemical modification." Electronic Structure, March 23, 2023. http://dx.doi.org/10.1088/2516-1075/acc70e.

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Abstract Thermally activated delayed fluorescence (TADF) is the internal conversion of triplet excitons into singlet excitons via reverse intersystem crossing (RISC). It improves the efficiency of OLEDs by enabling the harvesting of nonradiative triplet excitons. Multiple resonance (MR) induced TADF chromophores exhibit an additional advantage of high color purity due to their rigid conformation. However, owing to the strict design rules there is a limited number of known MR-TADF chromophores. For applications in full-color high-resolution OLED displays, it is desirable to extend the variety o

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Franco, Leandro Rezende, Danillo Valverde, Cleber F. N. Marchiori, Ellen Moons, Ergang Wang, and C. Moyses Araujo. "Multiscale modeling of structural disorder and environmental effects on the ground and excited states properties of a conjugated donor-acceptor polymer in the bulk phase." Journal of Physics: Energy, July 2, 2025. https://doi.org/10.1088/2515-7655/adeae7.

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Abstract We herein undertook a multiscale approach combining molecular dynamics (MD) simulations of solution-processed polymer bulk with sequential quantum mechanics/molecular mechanics (s-QM/MM) calculations to assess the influence of structural disorder and environmental effects on the electronic structure of conjugated donor-acceptor (D-A) polymers in bulk phase. As a case study, PF5-Y5 polymer bulk formation is modeled via gradual solvent removal under ambient conditions. The electronic structure is analyzed using state-of-the-art electronic structure methods, including optimally tuned ran

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Han, Tao, Matthew Low, Tong Arthur Wu, and Keping Xie. "Colorful particle production at high-energy muon colliders." Journal of High Energy Physics 2025, no. 6 (2025). https://doi.org/10.1007/jhep06(2025)109.

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Abstract A high-energy μ + μ − collider provides a wide variety of mechanisms for the production of new heavy particles. While the reach for such particles via the direct annihilation of μ + μ − will approach the center-of-mass energy of the collider, the partonic fusions from gauge bosons, quarks, and gluons, originating from the incoming muon beams will open new channels for single production and pair production of particles with different quantum numbers. We present the production rates for a wide variety of colored states including color-triplets, color-sextets, color-octets, leptoquarks,

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Gnanasekaran, Premkumar, Ya‐Hsin Cheng, Jia‐Fan Wu, et al. "Shamrock‐Shaped D₂–A–Cz Materials Featuring Trifluoromethyl Carbazole and Pyrimidine: a Tailored Host for Green Phosphorescent OLEDs." Advanced Materials Technologies, January 25, 2025. https://doi.org/10.1002/admt.202401607.

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AbstractA new class of shamrock‐shaped D2–A–Cz and D2–A–D′ bipolar host materials is specifically designed to optimize performance in green phosphorescent organic light‐emitting diode (OLED) devices. These materials utilize 3,6‐bis(trifluoromethyl)‐9H‐carbazole (CF3Cz) as the donor (D), and pyrimidine (Pym) or pyridine (Py) as the acceptor, with features of structural modifications aimed at enhancing stability and luminescence efficiency. In particular, the introduction of strong electron‐withdrawing CF3 groups helps stabilize the highest occupied molecular orbital (HOMO) energy level, while e

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Zhang, Yaoxuan, Xiping Zhu, and Shaohui Zheng. "Furan Substitution and Ring Fusion Strategies for Enhancing the Fluorescence Performance of Oligothiophene." International Journal of Quantum Chemistry 125, no. 1 (2024). https://doi.org/10.1002/qua.27528.

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ABSTRACTOligothiophenes have attracted a lot of attention due to their excellent photoelectric properties. However, the effects of ring fusion and furan substitution on the optoelectrical properties of oligothiophenes are still unclear. In this study, based on popular pentathiophene, eight molecules including three ring‐fused and five furan‐substituted derivatives are systematically designed, and their frontier molecular orbitals, dipole moments, planarity, exciton binding energy (Eb), singlet‐triplet energy differences, and fluorescence quantum yields are calculated. The computed data demonst

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Homman-Ludiye, Jihane, and James A. Bourne. "The Marmoset: The Next Frontier in Understanding the Development of the Human Brain." ILAR Journal, February 23, 2021. http://dx.doi.org/10.1093/ilar/ilaa028.

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Abstract Rodent models, particularly mice, have dominated the field of developmental neuroscience for decades, like they have in most fields of biomedicine research. However, with 80 million years since rodents and primates last shared a common ancestor, the use of mice to model the development of the human brain is not without many shortcomings. The human brain diverges from the mouse brain in many aspects and is comprised of novel structures as well as diversified cellular subtypes. While these newly evolved features have no equivalent in rodents, they are observed in nonhuman primates. Ther

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Bøttcher, C. G. L., N. R. Poniatowski, A. Grankin, et al. "Circuit quantum electrodynamics detection of induced two-fold anisotropic pairing in a hybrid superconductor–ferromagnet bilayer." Nature Physics, August 12, 2024. http://dx.doi.org/10.1038/s41567-024-02613-x.

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AbstractHybrid systems represent one of the frontiers in the study of unconventional superconductivity and are a promising platform to realize topological superconducting states. These materials are challenging to probe using many conventional measurement techniques because of their mesoscopic dimensions, and therefore require new experimental probes so that they can be successfully characterized. Here, we demonstrate a probe that enables us to measure the superfluid density of micrometre-size superconductors using microwave techniques drawn from circuit quantum electrodynamics. We apply this

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Hamlin, James Jeffrey, Ryan Eagle Baumbach, Kevin Huang, et al. "Evolution of the Magnetic and Superconducting States in UCoGe With Fe and Ni Substitution." MRS Proceedings 1264 (2010). http://dx.doi.org/10.1557/proc-1264-z12-04.

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AbstractThe very small number of known ferromagnetic superconductors places the study of such compounds at the frontier of superconductivity research. Recently, UCoGe has emerged as a new member of the class of materials exhibiting coexistence of ferromagnetism and superconductivity (Curie temperature TCurie = 3 K; superconducting critical temperature Ts = 0.8 K). This compound has generated much excitement, in part because it has been proposed that the superconductivity derives from spin triplet pairing mediated by ferromagnetic interactions. Therefore, a key question is how changes in the ma

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