Article
Chemistry, Physical
Eleonora Vottero, Michele Carosso, Alberto Ricchebuono, Monica Jimenez-Ruiz, Riccardo Pellegrini, Celine Chizallet, Pascal Raybaud, Elena Groppo, Andrea Piovano
Summary: This study investigates the properties of a highly dispersed Pt/Al2O3 catalyst for industrial hydrogenation and dehydrogenation reactions using inelastic neutron scattering (INS) spectroscopy and DFT simulation. The results show that the INS spectra provide a unique fingerprint of the Pt/Al2O3 model morphology, size, H-coverage, and typology of Pt-H species.
Article
Materials Science, Multidisciplinary
Xin Liang, Hemeng Wang, Changan Wang
Summary: The study reveals a strong electron-phonon interaction in group IV and V transition metal carbides, leading to an anomalous weak temperature dependence of lattice thermal conductivity. It also shows that strong electron-phonon interaction can notably suppress lattice thermal transport without the necessity of Fermi surface nesting.
Article
Microbiology
Trevor L. L. Woodard, Toshiyuki Ueki, Derek R. R. Lovley
Summary: A study found that Desulfovibrio vulgaris primarily accepts electrons from Fe-0 via H-2 as an intermediary electron carrier, shedding light on the microbial corrosion mechanism, especially in sulfate-reducing bacteria.
Article
Energy & Fuels
Huafeng Li, Wenjing Chen, Yahao Sun, Zelong Yuan, Wenjing Lei, Mengnan Yang, Pengtao Ma, Jingping Wang, Jingyang Niu
Summary: This study demonstrates the successful implementation of Ru oxo cluster-based hybrid materials with electronic interaction and intermolecular hydrogen bonding, showcasing their potential in enhancing photocatalytic activity and selectivity in water splitting reactions.
Article
Biology
Claude Pasquier, Vincent Guerlais, Denis Pallez, Raphael Rapetti-Mauss, Olivier Soriani
Summary: The identification of condition-specific gene sets is crucial in understanding regulatory and signaling mechanisms associated with cellular response. Existing differential expression analysis methods have limitations in identifying small varying gene modules that play significant roles in phenotypic changes. In this study, we propose an efficient method that combines gene expressions and interaction data to identify these active modules. Our method has been shown to uncover new groups of functionally important genes that are not captured by traditional approaches. The software is available at https://github.com/claudepasquier/amine.
LIFE SCIENCE ALLIANCE
(2023)
Article
Nanoscience & Nanotechnology
Niklas Kohlmann, Luka Hansen, Cristian Lupan, Ulrich Schuermann, Armin Reimers, Fabian Schuett, Rainer Adelung, Holger Kersten, Lorenz Kienle
Summary: Zinc oxide is widely used in various applications and a new approach of forming ZnO nanobrushes through plasma etching treatment is presented in this study. The study reveals that the nanobrush structures are fabricated by self-patterned preferential etching of ZnO microtetrapods in a hydrogen-acetylene plasma, and stabilized by sidewall passivation and simultaneous deposition of a SiOx layer. High-performance hydrogen sensors are fabricated from single nanobrushes with significantly improved sensing performance compared to nonporous ZnO nanorod sensors.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Fadis F. Murzakhanov, Peter O. Grishin, Margarita A. Goldberg, Boris Yavkin, Georgy Mamin, Sergei B. Orlinskii, Alexander Yu Fedotov, Natalia Petrakova, Andris Antuzevics, Marat R. Gafurov, Vladimir S. Komlev
Summary: This article presents the results of a study on radiation-induced defects in various synthetic calcium phosphate (CP) powder materials using electron paramagnetic resonance (EPR) spectroscopy. Various experimental approaches such as ELDOR-detected NMR, electron spin echo envelope modulation, and electron-nuclear double resonance were shown to be useful in analyzing the electron-nuclear interactions of CP powders. The experimental techniques allowed for the determination of quadrupole interactions, analysis of nuclear environments, and estimation of structural positions of radiation-induced centers in crystal matrices.
APPLIED SCIENCES-BASEL
(2021)
Article
Geochemistry & Geophysics
Shane R. Carberry R. Mogan, Orenthal J. J. Tucker, Robert E. E. Johnson, Lorenz Roth, Juan Alday, Audrey Vorburger, Peter Wurz, Andre Galli, H. Todd Smith, Benoit Marchand, Apurva V. V. Oza
Summary: We explore the contribution to Callisto's H corona observed by the Hubble Space Telescope and find that sublimated H2O cannot explain the observed structure, while a global H-2 component can. We also find evidence of H-2 in Callisto's atmosphere and estimate the surface density and escape rates of H-2. The implications of these results and their comparison to Europa and Ganymede are discussed.
JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS
(2022)
Article
Computer Science, Artificial Intelligence
Chen Liu, Bo Li, Jun Zhao, Ziyang Zhen, Weiwei Feng, Xudong Liu
Summary: This paper proposes a temporal interaction-enhanced malware variants detection framework called TI-MVD, which utilizes temporal and structural embedding features to detect malware variants. It introduces a novel end-to-end interaction-enhanced embedding approach to learn the structural embedding and a strong-correlated clique method to handle temporal interactions in parallel, reducing the time cost of temporal embedding. Experimental results on four real-world datasets show that TI-MVD outperforms state-of-the-art methods significantly.
KNOWLEDGE-BASED SYSTEMS
(2023)
Article
Chemistry, Multidisciplinary
Joanna Jadczak, Mikhail Glazov, Joanna Kutrowska-Girzycka, Janina J. Schindler, Joerg Debus, Ching-Hwa Ho, Kenji Watanabe, Takashi Taniguchi, Manfred Bayer, Leszek Bryja
Summary: Semiconducting monolayers of transition-metal dichalcogenides are important platforms to study various excitonic interactions, with the brightening of dark excitons and trions being crucial in semiconductor physics. A mechanism is reported here in which a dark intervalley exciton can convert light into a bright intravalley exciton under specific conditions, highlighting the importance of dark excitons in the optics of two-dimensional materials.
Article
Chemistry, Physical
Yue-Hong Yin, Hong-Ping Xu
Summary: Ga12N12 is a stable fullerene cage that can adsorb and encapsulate H-2 gas on its surface. The adsorption has ideal intensities and a preferred mode of adsorption on Ga atoms. Up to 38 H(2) molecules can be adsorbed on Ga12N12 with a mass density of 7.01 wt%. The electronic structure analysis reveals charge transfer and weak covalent interactions between H-2 and Ga12N12. Ga12N12 is considered a potential hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Johannes Zeininger, Philipp Winkler, Maximilian Raab, Yuri Suchorski, Mauricio J. Prieto, Liviu C. Tanase, Lucas de Souza Caldas, Aarti Tiwari, Thomas Schmidt, Michael Stoger-Pollach, Andreas Steiger-Thirsfeld, Beatriz Roldan Cuenya, Guenther Rupprechter
Summary: In this study, spatial-temporal nonuniformities in H-2 oxidation on individual Rh(hkl) domains of a polycrystalline Rh foil were investigated using PEEM, XPEEM, and LEEM. The latter two techniques were used for in situ correlative microscopy, which provided higher lateral resolution and enabled the detection of island-mediated oxygen front propagation during kinetic transitions. The origin of this phenomenon was rationalized through model calculations based on a hybrid approach of microkinetic modeling and Monte Carlo simulations.
Article
Biochemical Research Methods
Qi An, Liang Yu
Summary: This study introduces a new method for predicting drug-target interactions in multiplex networks and achieves accurate results that outperform existing algorithms. Additionally, a reasonable model is proposed to address the widespread negative sampling problem, offering new insights for future research.
BRIEFINGS IN BIOINFORMATICS
(2021)
Article
Chemistry, Multidisciplinary
Qi Liu, Xianyang Lu, Yuxiang Liu, Zhihao Li, Pengfei Yan, Wang Chen, Qinghao Meng, Yongheng Zhang, ChiYung Yam, Liang He, Yu Yan, Yi Zhang, Jing Wu, Thomas Frauenheim, Rong Zhang, Yongbing Xu
Summary: By introducing different contents of Bi adatoms to the surface of monolayer graphene, the carrier concentration and their dynamics have been effectively modulated as probed directly by the time- and angle-resolved photoemission spectroscopy technique. The Bi adatoms are found to assist acoustic phonon scattering events mediated by supercollisions as the disorder effectively relaxes the momentum conservation constraint. A reduced carrier multiplication has been observed, which is related to the shrinking Fermi sea for scattering, as confirmed by time-dependent density functional theory simulation. This work gives insight into hot carrier dynamics in graphene, which is crucial for promoting the application of photoelectric devices.
Article
Chemistry, Multidisciplinary
Alessandro Troglia, Chiara Bigi, Ivana Vobornik, Jun Fujii, Daniel Knez, Regina Ciancio, Goran Drazic, Marius Fuchs, Domenico Di Sante, Giorgio Sangiovanni, Giorgio Rossi, Pasquale Orgiani, Giancarlo Panaccione
Summary: In this study, the formation and evolution of the 2DEG in TiO2 thin films were investigated using ARPES and XAS techniques, supported by DFT theory. It was found that the 2DEG in anatase TiO2 is stable and the electron filling saturates with increasing thickness.
Article
Chemistry, Physical
Andrea Squarcina, Alice Santoro, Neal Hickey, Rita De Zorzi, Mauro Carraro, Silvano Geremia, Marco Bortolus, Marilena Di Valentin, Marcella Bonchio
Article
Physics, Atomic, Molecular & Chemical
Alessandro Agostini, Daniel M. Palm, Harald Paulsen, Marilena Di Valentin, Donatella Carbonera
APPLIED MAGNETIC RESONANCE
(2020)
Article
Chemistry, Physical
Yuri E. Kandrashkin, Marilena Di Valentin, Art van der Est
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Biochemistry & Molecular Biology
Alessandro Agostini, Claudia Buechel, Marilena Di Valentin, Donatella Carbonera
Summary: In this study, the fucoxanthin chlorophyll-binding proteins (FCPs) from Cyclotella meneghiniana were investigated using optically detected magnetic resonance (ODMR) and time-resolved electron paramagnetic resonance (TR-EPR) to characterize the photoprotective mechanism based on triplet-triplet energy transfer (TTET). The results show that two fucoxanthin molecules exposed to the exterior of the FCP monomers play a photoprotective role, indicating a structural strategy different from related light-harvesting complexes from plants and other microalgae.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
(2021)
Article
Chemistry, Physical
Arnau Bertran, Kevin B. Henbest, Marta De Zotti, Marina Gobbo, Christiane R. Timmel, Marilena Di Valentin, Alice M. Bowen
Summary: LITTER is a new technique that measures the dipolar interaction between two photoexcited triplet states, enabling the determination of distance and angular distributions on a nanometer scale. It removes the need for a permanent paramagnetic moiety, making it more suitable for in-cell applications and facilitating distance determination in unmodified macromolecular systems. LITTER also has the potential to enable direct comparison with Forster resonance energy transfer and combination with microscopy inside cells.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Alice M. Bowen, Arnau Bertran, Kevin B. Henbest, Marina Gobbo, Christiane R. Timmel, Marilena Di Valentin
Summary: The study explores the potential of orientation-resolved pulsed dipolar spectroscopy (PDS) in light-induced experiments, using triplets as spin-active moieties for studying biochemical systems. Analysis of orientation selection effects in PDS provides both distance and mutual orientation information, with complementary information from different light-induced techniques yielding atomic-level structural information. The study introduces a 2D frequency-correlated laser-induced magnetic dipolar spectrum, allowing for monitoring of complete orientation dependence in a single experiment, as well as an orientation-independent analysis for determining distance distribution.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Physics, Atomic, Molecular & Chemical
Susanna Ciuti, Antonio Barbon, Marco Bortolus, Alessandro Agostini, Elisabetta Bergantino, Caterina Martin, Marilena Di Valentin, Donatella Carbonera
Summary: The study investigated the photo-excited triplet state of Zn-protoporphyrin IX in the heme pocket of human neuroglobin using time-resolved EPR coupled to magnetophotoselection. The results show that the protein matrix stabilizes the coordination of the embedded chromophore, leading to a more homogeneous environment compared to a glassy solvent. Furthermore, the EPR-magnetophotoselection technique allowed for a reinterpretation of the assignment of the Q bands in the electronic absorption spectrum.
APPLIED MAGNETIC RESONANCE
(2022)
Article
Chemistry, Multidisciplinary
Olav Schiemann, Caspar A. Heubach, Dinar Abdullin, Katrin Ackermann, Mykhailo Azarkh, Elena G. Bagryanskaya, Malte Drescher, Burkhard Endeward, Jack H. Freed, Laura Galazzo, Daniella Goldfarb, Tobias Hett, Laura Esteban Hofer, Luis Fabregas Ibanez, Eric J. Hustedt, Svetlana Kucher, Ilya Kuprov, Janet Eleanor Lovett, Andreas Meyer, Sharon Ruthstein, Sunil Saxena, Stefan Stoll, Christiane R. Timmel, Marilena Di Valentin, Hassane S. Mchaourab, Thomas F. Prisner, Bela Ernest Bode, Enrica Bordignon, Marina Bennati, Gunnar Jeschke
Summary: Distance distribution information obtained by pulsed dipolar EPR spectroscopy plays a crucial role in structural biology research, providing unique constraints for integrative structural modeling. Quality standards for sample preparation, measurements, data conversion, interpretation, and reporting have been defined to ensure the reliability of structural models and biological conclusions, with support from a multi-laboratory benchmark study and analysis of data sets with known distance distribution ground truth. The guidelines mainly focus on proteins labeled with nitroxides and double electron-electron resonance measurements, while also offering suggestions for similar cases.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Plant Sciences
Jens Niklas, Alessandro Agostini, Donatella Carbonera, Marilena Di Valentin, Wolfgang Lubitz
Summary: The photoexcited triplet state of the primary donors in the two photosystems of oxygenic photosynthesis has been investigated using the electron-nuclear double resonance (ENDOR) technique. The results confirm that the primary donor triplet is located on a specific chlorophyll molecule in both photosystems at cryogenic temperature. This research provides important insights into the mechanism of photosynthesis.
PHOTOSYNTHESIS RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Susanna Ciuti, Alessandro Agostini, Antonio Barbon, Marco Bortolus, Harald Paulsen, Marilena Di Valentin, Donatella Carbonera
Summary: This study investigates the photoexcited triplet state of chlorophyll a in different environments using magnetophotoselection (MPS) technique. The relative orientation of the optical transition dipole moment and the zero-field splitting tensor axes are determined through the combination of photoselection and magnetic selection. This methodology proves to be robust and quantitative in describing the excitonic interactions among pigments.
Article
Biochemistry & Molecular Biology
Arnau Bertran, Laura Morbiato, Sara Aquilia, Laura Gabbatore, Marta De Zotti, Christiane R. Timmel, Marilena Di Valentin, Alice M. Bowen
Summary: In this study, we introduce a new photoswitchable spin label that can be used to investigate the orientational effects in pulsed electron paramagnetic resonance dipolar spectroscopy. Furthermore, experiments conducted at temperatures above liquid nitrogen eliminate the need for expensive cryogenic equipment.
Article
Chemistry, Multidisciplinary
Arnau Bertran, Laura Morbiato, Jack Sawyer, Chiara Dalla Torre, Derren J. Heyes, Sam Hay, Christiane R. Timmel, Marilena Di Valentin, Marta De Zotti, Alice M. Bowen
Summary: In this study, dual triplet-spin/fluorescent labels are used to perform parallel distance measurements by electron spin resonance (ESR) and Förster resonance energy transfer (FRET) on the same molecules with orthogonal chromophores, allowing for direct comparison. An improved light-induced triplet-triplet electron resonance method with 2-color excitation is employed, leading to a higher signal-to-noise ratio and yielding a more insightful distance distribution compared to FRET.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Susanna Ciuti, Jacopo Toninato, Antonio Barbon, Niloofar Zarrabi, Prashanth K. Poddutoori, Art van der Est, Marilena Di Valentin
Summary: The excited triplet state of a cofacial aluminum(iii) porphyrin-phosphorus(v) porphyrin heterodimer was investigated using transient EPR spectroscopy and quantum chemical calculations. The results indicate that the triplet state wavefunction is delocalized over both porphyrins and has a modest degree of charge-transfer character.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Niloofar Zarrabi, Brandon J. Bayard, Sairaman Seetharaman, Noah Holzer, Paul Karr, Susanna Ciuti, Antonio Barbon, Marilena Di Valentin, Art van der Est, Francis D'Souza, Prashanth K. Poddutoori
Summary: Photosensitizers with high-energy, long-lasting charge-transfer states are crucial for solar energy conversion systems. Through various experimental and theoretical approaches, the photodynamics of a heterodimer with a high-energy CT state were successfully studied, providing insights into its formation mechanism and characteristics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Atomic, Molecular & Chemical
Andrea Ilari, Giuliano Bellapadrona, Donatella Carbonera, Marilena Di Valentin
APPLIED MAGNETIC RESONANCE
(2020)
