Article
Chemistry, Multidisciplinary
Fabijian Pavosevic, Sharon Hammes-Schiffer, Angel Rubio, Johannes Flick
Summary: This study investigates the possibility of modulating the rate of proton transfer reactions by exploiting the light-matter coupling. The researchers found that by adjusting the polarization direction of the optical cavity, the energy barrier of the proton transfer reaction can be increased or decreased.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Optics
Dasol Lee, Minkyung Kim, Jongmin Lee, Byoungsu Ko, Hui Joon Park, Junsuk Rho
Summary: Dielectric grating-coupled hyperbolic metamaterials show angular selection of transmitted light and enhanced radiative emission rate, providing multifunctionalities in sensing and imaging systems.
Article
Optics
Tao Zhao, Peiyao Xie, Hujie Wan, Tianpeng Ding, Mengqi Liu, Jinlin Xie, Enen Li, Xuequan Chen, Tianwu Wang, Qing Zhang, Yanyu Wei, Yubin Gong, Qiye Wen, Min Hu, Cheng-Wei Qiu, Xu Xiao
Summary: This study demonstrates the potential of MXene materials to achieve the intrinsic thin-film absorption limit across the entire 0.5-10 THz band, which is crucial for high-performance terahertz detectors in various fields such as wireless communications, astronomy, security screening, and medical imaging.
Article
Multidisciplinary Sciences
Sergey G. Menabde, Sergejs Boroviks, Jongtae Ahn, Jacob T. Heiden, Kenji Watanabe, Takashi Taniguchi, Tony Low, Do Kyung Hwang, N. Asger Mortensen, Min Seok Jang
Summary: This research uses large-area monocrystalline gold flakes as a low-loss substrate for image polaritons, accurately measures the complex propagation constant of polaritons in van der Waals crystals, and finds that the propagation loss and normalized propagation length of image phonon-polaritons have specific spectral dependencies.
Article
Materials Science, Multidisciplinary
Yuan Tian, M. Shoufie Ukhtary, Riichiro Saito
Summary: The study investigates the time response of optically generated spin current at the graphene edge for potential applications in optospintronic devices. Spin current is generated by optically excited edge plasmon inducing electric field rotation on the graphene plane, leading to magnetization perpendicular to the plane through the inverse Faraday effect.
Article
Optics
Xiangbo Zhou, Mingming Jiang, Kai Xu, Maosheng Liu, Shulin Sha, Shuiyan Cao, Caixia Kan, Da Ning Shi
Summary: This study presents an electrically driven single-mode microlaser based on gallium incorporated zinc oxide microwire. The use of Pt and MgO buffer layers allows for the engineering of band alignment and optimization of current injection, resulting in a well-designed device structure that seamlessly integrates the electron-hole recombination region, gain medium, and optical microresonator.
LIGHT-SCIENCE & APPLICATIONS
(2022)
Article
Physics, Applied
Weijie Dong, Xiaoxi Zhou, Xinyang Pan, Haitao Li, Gang Wang, Yadong Xu, Bo Hou
Summary: In conventional plasmonic media and metamaterials, the overlapping of transverse and longitudinal modes makes it difficult to observe the unique physical effects of the longitudinal mode. However, by interlacing two sets of wire meshes, a band exclusively for the longitudinal mode is achieved, allowing the observation of pure longitudinal mode and related plasmonic effects. This experiment reports the first evidence of anomalous optical transmission below plasma frequency induced solely by electromagnetic longitudinal mode resonance in a wire mesh medium.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Ning Li, Xiangdong Guo, Xiaoxia Yang, Ruishi Qi, Tianyu Qiao, Yifei Li, Ruochen Shi, Yuehui Li, Kaihui Liu, Zhi Xu, Lei Liu, F. Javier Garcia de Abajo, Qing Dai, En-Ge Wang, Peng Gao
Summary: The study successfully measured and observed phonon polaritons in monolayer hexagonal boron nitride using monochromatic electron energy-loss spectroscopy, revealing highly confined and ultraslow group velocity characteristics. The large momentum compensation provided by electron beams also enabled phonon polariton excitation over the entire Reststrahlen band of multilayer hexagonal boron nitride.
Article
Nanoscience & Nanotechnology
Erin Sheridan, Gang Li, Mamun Sarker, Shan Hao, Ki-Tae Eom, Chang-Beom Eom, Alexander Sinitskii, Patrick Irvin, Jeremy Levy
Summary: By utilizing the broadband nonlinear generation and detection capabilities of nanoscale junctions created at the LaAlO3/SrTiO3 interface, the optical response of graphene nanoribbons (GNRs) was investigated. The GNR nanoclusters deposited on the LaAlO3 surface exhibited a strong, gate-tunable second and third harmonic response, as well as strong extinction of visible to near-infrared light at distinct wavelengths, similar to previous reports with graphene.
Article
Multidisciplinary Sciences
Peter A. Spring, Shuxiang Cao, Takahiro Tsunoda, Giulio Campanaro, Simone Fasciati, James Wills, Mustafa Bakr, Vivek Chidambaram, Boris Shteynas, Lewis Carpenter, Paul Gow, James Gates, Brian Vlastakis, Peter J. Leek
Summary: This paper reports high qubit coherence, low cross-talk, and single-qubit gate errors in a superconducting circuit architecture that can be tiled into a two-dimensional lattice of qubits. The architecture integrates an inductively shunted cavity enclosure with non-galvanic out-of-plane control wiring and qubits and resonators fabricated on opposing sides of a substrate. Experimental results demonstrate the feasibility of the design, and simulations predict that the enclosed qubits will maintain a clean electromagnetic environment at arbitrary scale.
Article
Materials Science, Multidisciplinary
Y. Zhou, M. Y. Dai, M. D. Zhao, C. Q. Shao, M. N. Chen, F. Z. Shu
Summary: This paper investigates monolayer tungsten ditelluride as a material that supports elliptic and hyperbolic plasmonic responses, exploring the dispersion relations of plasmonic modes through calculations of permittivities and in-plane conductivities. The study finds that doping can change the topological structure of plasmonic responses, providing a detailed analysis of monolayer WTe2.
OPTICAL MATERIALS EXPRESS
(2021)
Article
Chemistry, Physical
Yu-Chi Chang, Mykhaylo M. Dvoynenko, Hao Ke, Hui-Hsin Hsiao, Yuh-Lin Wang, Juen-Kai Wang
Summary: Silver nanoparticles grown in nanochannels of anodic aluminum oxide on a grating form a surface-enhanced Raman scattering (SERS) substrate with double resonance from both localized and delocalized plasmons. The addition of a grating enhances the SERS signals, which are inherently wavelength-dispersed, enabling simpler designs of SERS-based sensors without the need for a spectrometer. Angle-resolved reflectance spectroscopy and electrodynamic simulation were utilized to characterize the surface plasmon polariton (SPP) of the grating and confirm the SERS enhancement mechanism.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Luca Tomarchio, Lorenzo Mosesso, Salvatore Macis, Antonio Grilli, Martina Romani, Mariangela Cestelli Guidi, Kejing Zhu, Xiao Feng, Michele Zacchigna, Massimo Petrarca, Ke He, Stefano Lupi
Summary: The electrodynamics of MnBi2Te4 thin films, including the presence of surface topological states and the phase transition effect, were investigated using optical conductivity measurements. The study found that the charge transport in the thinnest film is dominated by Dirac surface states, and the breaking of time reversal symmetry affects the optical conductivity.
NPG ASIA MATERIALS
(2022)
Article
Multidisciplinary Sciences
Souvik Biswas, William S. Whitney, Meir Y. Grajower, Kenji Watanabe, Takashi Taniguchi, Hans A. Bechtel, George R. Rossman, Harry A. Atwater
Summary: Black phosphorus offers promise for infrared and visible photonics with the ability to modulate its optical conductivity by tuning the charge density in the induced two-dimensional electron gas. By manipulating the free carrier-dominated intraband response, black phosphorus demonstrates polarization-dependent behavior with moderate doping density. These results suggest new optical functions for emerging photonics applications.
Article
Chemistry, Physical
Jun Wu, Ye Ming Qing
Summary: The strong coupling between excitons in few-layer transition-metal dichalcogenide (TMDC) and guided mode resonance (GMR) or bound state in the continuum (BIC) is investigated. The results show that a large Rabi splitting can be achieved by changing the grating period, reaching up to 155 meV or 162 meV, respectively. The physical origins behind this behavior are revealed through studying the electric field distributions at resonance and theoretical verification according to the coupled-oscillator model. The effect of geometric dimensions on the strong coupling is also studied, offering guidance for real fabrication and paving the way for novel, compact TMDC-based polaritonic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Mario Wolter, Moritz von Looz, Henning Meyerhenke, Christoph R. Jacob
Summary: The study introduces a systematic partitioning scheme aimed at minimizing the fragmentation error of a local target quantity for a given maximum fragment size by constructing a weighted graph representation of the protein. This graph-based scheme consistently improves upon the commonly employed naive approach of using fixed-size fragments for large protein treatments in quantum-chemical fragmentation methods.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Multidisciplinary
Simon Kolb, Martin Petzold, Felix Brandt, Peter G. Jones, Christoph R. Jacob, Daniel B. Werz
Summary: The first electrochemical activation of D-A cyclopropanes and D-A cyclobutanes leading to the formation of highly reactive radical cations is described. Molecular oxygen is formally inserted after direct or DDQ-assisted anodic oxidation of the strained carbocycles, delivering beta- and gamma-hydroxy ketones and 1,2-dioxanes electrocatalytically. Insights into the mechanism of the oxidative process are obtained experimentally and by additional quantum-chemical calculations, demonstrating the synthetic potential of the reaction products through diverse derivatizations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Physics, Multidisciplinary
Johannes Dieplinger, Soumya Bera, Ferdinand Evers
Summary: The Sachdev-Ye-Kitaev (SYK) model is a rare example of a strongly-interacting system that is analytically tractable due to its largely structureless design. By investigating a variant of the complex SYK model, it was found to exhibit two integrable phases and several intermediate phases, including a chaotic one, which shows characteristic SYK-signatures. The chaotic phase is believed to be adiabatically connected to the non-Fermi liquid phase of the original SYK model, indicating a bridge from the SYK model towards microscopic realism.
Article
Multidisciplinary Sciences
C. P. Schmid, L. Weigl, P. Groessing, V Junk, C. Gorini, S. Schlauderer, S. Ito, M. Meierhofer, N. Hofmann, D. Afanasiev, J. Crewse, K. A. Kokh, O. E. Tereshchenko, J. Guedde, F. Evers, J. Wilhelm, K. Richter, U. Hoefer, R. Huber
Summary: This study experimentally demonstrates high-order harmonic generation in a three-dimensional topological insulator, bismuth telluride. By using a specific frequency of the driving field, the generation of high-order harmonics from the bulk and topological surface was successfully differentiated, revealing unconventional HH generation processes.
Article
Chemistry, Physical
Daniel Schmitt-Monreal, Christoph R. Jacob
Summary: Fragmentation methods based on many-body expansion are attractive for quantum-chemical treatment of large molecular systems. Traditionally, energy-based many-body expansion may suffer from slow convergence, especially in systems with strong polarization effects. Density-based many-body expansion offers a promising alternative, taking into account higher-order polarization effects and showing accurate predictions for water cluster systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Felix Brandt, Christoph R. Jacob
Summary: QM/MM studies of enzymatic reactions are subject to uncertainty, and the effect of different choices by the simulation scientist when setting up QM/MM calculations is often unclear. This study quantifies uncertainties in QM/MM calculations by assessing the sensitivity of QM/MM reaction energies with respect to variations of the MM point charges. A protocol is devised to systematically construct QM regions that minimize this uncertainty.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Felix Kaspar, Felix Brandt, Sarah Westarp, Lea Eilert, Sebastian Kemper, Anke Kurreck, Peter Neubauer, Christoph R. R. Jacob, Anett Schallmey
Summary: Biocatalytic nucleoside (trans-)glycosylations catalyzed by nucleoside phosphorylases have become a practical method for preparing modified nucleosides, which are important in treating cancer and viral infections. However, the reaction yield is limited by the thermodynamic properties of the nucleosides, hindering access to desired target nucleosides. This study introduces a new approach by using inorganic borate to bias the esterification of nucleosides and ribosyl phosphates, thus affecting the apparent equilibrium in phosphorolysis and glycosylation reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Julia Brueggemann, Mario Wolter, Christoph R. Jacob
Summary: We present an efficient quantum-chemical protocol for predicting static 2D IR spectra without the need for empirical parameters. By calculating anharmonic vibrational energy levels and transition dipole moments, we can reliably predict 2D IR spectra of metal carbonyl complexes and dipeptides. Furthermore, we demonstrate how to extract the parameters of vibrational exciton models from these calculations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Stefanie Schuermann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob
Summary: The many-body expansion (MBE) is an efficient quantum-chemical method for molecular clusters, but its convergence can be slow for clusters with large intermolecular polarization effects. This study assesses the accuracy of the energy-based MBE and the density-based MBE for ion-water clusters, and finds that the density-based two-body expansion outperforms the energy-based three-body expansion. The results suggest that accurate and efficient quantum-chemical calculations for large ion-water clusters and condensed-phase systems are possible.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob
Summary: The MFCC method is a widely used fragmentation method for quantum-chemical treatment of proteins. However, it lacks consideration of interactions between amino acid fragments. In this study, we propose a combination of MFCC fragmentation with second-order many-body expansion (MBE) to include all fragment-fragment, fragment-cap, and cap-cap interactions, while maintaining the simplicity and chemical meaningfulness of MFCC. With the MFCC-MBE(2) scheme, we demonstrate a significant reduction in energy errors and accurate prediction of relative energies of protein conformers.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Jan M. M. van Ruitenbeek, Richard Korytar, Ferdinand Evers
Summary: By introducing a simple model system, we have found that chirality-induced spin selectivity can be understood as the result of constructive interference of partial waves scattered by the spin-orbit terms. Forward scattering rates are found to be independent of spin, while back scattering is spin dependent over wide energy windows.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Felix Brandt, Christoph R. Jacob
Summary: The construction of a suitable QM region is crucial in QM/MM simulations for enzymatic reactions. Most existing methods are based on distance or electrostatic effect, which may miss non-electrostatic and long-range interactions. In this study, we propose using protein network analysis and find that protein network centralities can be a useful descriptor for systematic QM region construction. Combined with point charge variation analysis, they can identify important residues missed by purely electrostatic approaches.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Felix Brandt, Christoph R. Jacob
Summary: The setup of QM/MM calculations is a complex task that requires careful decision-making to achieve accurate and consistent results. The main challenge is to construct the QM region, taking into account the relevant parts of the environment while excluding less important ones.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Sujoy Karan, Tobias Frank, Tobias Preis, Jonathan Eroms, Jaroslav Fabian, Ferdinand Evers, Jascha Repp
Summary: This study investigates the interaction between a zero-energy edge mode in a graphene nanoribbon and an Abrikosov-Suhl resonance located at a Kondo impurity. By on-surface synthesis and atomic manipulation, the atomic geometry of the system is fully controlled. The results show that the interaction of the two localized states and the resulting signatures of Kondo physics are highly sensitive to the placement of the atom, suggesting its use as a laboratory to study the interplay of the Kondo effect with other zero-bias anomalies and tailor these states by controlling the atomic-scale coupling.
Article
Materials Science, Multidisciplinary
Martin Puschmann, Daniel Hernangomez-Perez, Bruno Lang, Soumya Bera, Ferdinand Evers
Summary: This study investigates the multifractal spectrum tau(q) in the spin quantum Hall transition and proposes a new method for its extraction, which provides high precision. The analysis shows that in a certain range, the P-q distribution function exhibits scaling collapse in the preasymptotic regime.