Fluorescent Thiol-Derivatized Gold Clusters Embedded in Polymers by G. Carotenuto, S. De Nicola, L. Nicolais

“…Differently from the thiolate precursors, such cluster compounds show very intensive visible fluorescence characteristics that can be tuned by alloying the gold clusters with silver atoms or by conjugating the electronic structure of the metallic core with unsaturated electronic structures in the organic ligand through the sulphur atom. …”
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Doping of TiO2 Polymorphs for Altered Optical and Photocatalytic Properties by Xiliang Nie, Shuping Zhuo, Gloria Maeng, Karl Sohlberg

“…Dopant effects on the band gap and photocatalytic activity are interpreted with reference to a simple qualitative picture of the TiO2 electronic structure, which is supported with first-principles calculations.…”
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Absence of the Rashba Splitting of Au(111) Surface Bands by I. N. Yakovkin

“…The electronic structure of Au(111) films is studied by means of relativistic DFT calculations. …”
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Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport by Konstantin P. Katin, Mikhail M. Maslov

“…We report electronic structure calculations in chemically functionalized linear cubane-based chains. …”
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Linnett Double Quartet Theory, Challenging the Pairing Electrons by Yeganeh Khaniani, Alireza Badiei

“…Linnett's double quartet theory could solved some important problems about stability of radicals, paramagnetism / diamagnetism in molecular systems, electronic structure in transition states and finally challenge of resonance and aromaticity. …”
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Machine-learning approach to understanding ultrafast carrier dynamics in the three-dimensional Brillouin zone of PtBi_{2} by Paulina Majchrzak, Charlotte Sanders, Yu Zhang, Andrii Kuibarov, Oleksandr Suvorov, Emma Springate, Iryna Kovalchuk, Saicharan Aswartham, Grigory Shipunov, Bernd Büchner, Alexander Yaresko, Sergey Borisenko, Philip Hofmann

“…Using time- and angle-resolved photoemission spectroscopy, we examine the unoccupied electronic structure and electron dynamics of the type-I Weyl semimetal PtBi_{2}. …”
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Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles by Vreštzál J., Houserová J., Šob M.

“…Our approach is based on the two-sublattice model, similarly as for solid solution phases, but the structural energy differences for end-members in the metastable or unstable structures are obtained by means of first-principles electronic structure calculations. Phase diagrams of Fe-Cr and Co-Cr systems containing the intermetallic sigma-phase (5 inequivalent lattice sites, 30 atoms in repeat cell) are described here as an example of application of our new model.…”
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Formation, Energetics, and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms by Yoshitaka Fujimoto

“…We here review the recent work of boron and nitrogen doping effects into graphene monolayer as well as bilayer on the basis of the first-principles electronic structure calculations in the framework of the density-functional theory. …”
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Unbiasing fermionic auxiliary-field quantum Monte Carlo with matrix product state trial wavefunctions by Tong Jiang, Bryan O'Gorman, Ankit Mahajan, Joonho Lee

“…Our work offers a new set of tools that can solve currently challenging electronic structure problems with future improvements.…”
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Surface reconstruction limited magnetism of the nodal loop semimetal Ca $$_3$$ P $$_2$$ by Assem Alassaf, János Koltai, Amador García-Fuente, László Oroszlány

“…If the Fermi energy of such a system is near these nondispersive states interaction among charge carriers substantially impacts their electronic structure. The emergence of magnetism in these surface states is one of the possible consequences. …”
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COMPUTAÇÃO QUÂNTICA EM QUÍMICA by Caio M. Porto, Matheus S. Fonseca, Guilherme de S. T. Morais, Celso J. Villas-Boas, Rene A. Nome, Nelson H. Morgon

“…These simulators, leveraging qubits and sophisticated algorithms, facilitated the acquisition of detailed information regarding the electronic structure, bonding mechanisms, and spectroscopic properties of the diatomic molecules.…”
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Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis by Dimitar Trenev, Pauline J Ollitrault, Stuart M. Harwood, Tanvi P. Gujarati, Sumathy Raman, Antonio Mezzacapo, Sarah Mostame

“…Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. …”
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Object of defects of vacancy type in graphene plane into clusters and the influence of vacancy clusters on morphology and electronic properties of structure by V. A. Sachkov

“…The analysis of the dependence of the morphology of the structure and some parameters of the electronic structure on the size of the vacancy cluster is carried out. …”
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A highly sensitive fluorescent detection method utilizing B and S co-doped graphene quantum dots for ibuprofen analysis by Zheyi Geng

“…The co-doping strategy effectively modulated the electronic structure and surface properties of GQDs, resulting in enhanced fluorescence quantum yield and sensing performance. …”
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Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory by M. Bilal, S. Jalali-Asadabadi, Rashid Ahmad, Iftikhar Ahmad

“…The theoretical results of the electronic structure of antiperovskites were discussed and compared with the available experimental results to measure the accuracy of the research done so far on these materials. …”
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Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne by Gang Zhang, Xinwen Gai, Lulu Sun, Ji Ma

“…The electronic structure characteristics of bilayer graphyne, bilayer graphdiyne, and bilayer graphtriyne were systematically studied using molecular orbital (MO) analysis, density of states (DOS), and interaction region indicator (IRI) methods. …”
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Parametric Instabilities in Time-Varying Compressible Linear Flows by Ioannis Kiorpelidis, Nikolaos A. Bakas

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Raman Spectra of PbTe- and GeTe-Based Monocrystalline Epitaxial Layers by N. Romcevic, B. Hadzic, P. Dziawa, T. Story, W. D. Dobrowolski, M. Romcevic

“…Multiphonon processes registered for this phonon are a consequence of the change in the electronic structure of PbTe and electron-phonon interaction. …”
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Nanoalloys Composed of Platinum Group Metals and p‐Block Elements for Innovative Catalysis by Megumi Mukoyoshi, Hiroshi Kitagawa

“…By alloying PGMs with p‐block elements, the electronic structure and surface properties of the catalysts can be tuned, enhancing their catalytic performance. …”
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Enhancing efficiency and stability in perovskite solar cells: innovations in self-assembled monolayers by Jingshu Tian, Haichang Zhang

“…This review examines recent advancements in SAMs for PVSCs, focusing on three key areas: anchoring groups and interface engineering, electronic structure modulation as well as band alignment, and stability optimization. …”
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