Article
Chemistry, Organic
Thibaut Duhail, Tommaso Bortolato, Javier Mateos, Elsa Anselmi, Benson Jelier, Antonio Togni, Emmanuel Magnier, Guillaume Dagousset, Luca Dell'Amico
Summary: A light-driven method for the alpha-trifluoromethoxylation of ketones has been developed, showing good generality and efficiency under batch and flow conditions. The method demonstrates the potential in accessing a variety of elusive trifluoromethoxylated bioactive ingredients.
Article
Physics, Applied
Ti Xie, Qin Wang, Robert M. Wallace, Cheng Gong
Summary: Graphene sensors show promise in gas detection due to their excellent electrical properties and large surface-to-volume ratio. The response of graphene sensors to NO2 gas depends on the initial doping level, highlighting the importance of graphene conditions in sensor performance.
APPLIED PHYSICS LETTERS
(2021)
Article
Multidisciplinary Sciences
Stephen W. Smye, Robert A. Gatenby
Summary: Interdisciplinary research is crucial for understanding metastasis in cancer research. Examples from physics demonstrate the value of interdisciplinary thinking.
Article
Physics, Applied
Dangqi Fang
Summary: The study found that electron-phonon coupling leads to a reduction in the indirect bandgap of MgSiN2, with calculated bandgap showing good agreement with experimental results when considering bandgap renormalization. Additionally, the predicted phonon-assisted optical absorption spectra show a redshift in absorption onset with increasing temperature.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Magdalena Birowska, Maciej E. Marchwiany, Claudia Draxl, Jacek A. Majewski
Summary: The study demonstrates significant differences in the interactions between graphene and hydrogen under different computational schemes, with the presence of a metallic surface having a notable impact on hydrogen adsorption on graphene.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Multidisciplinary Sciences
Jeng-Yuan Tsai, Jinbo Pan, Hsin Lin, Arun Bansil, Qimin Yan
Summary: The study identifies suitable defect centers in two-dimensional transition metal dichalcogenides and assesses their potential as solid-state spin qubits through high-throughput simulations. The authors show that these atomically thin materials offer a new platform for scalable qubit fabrication and operation at room temperature. The presence of neutral antisite defects in the transition metal dichalcogenides is found to enable controllable spin qubits with a paramagnetic triplet ground state.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Particles & Fields
Irina Ya. Aref'eva, Alexey Ermakov, Kristina Rannu, Pavel Slepov
Summary: We propose a five-dimensional holographic model with twice anisotropy, supported by the Einstein-dilaton-three-Maxwell action, to describe light quarks. The model considers the finite chemical potential provided by the first Maxwell field, the spatial anisotropy characterized by the second Maxwell field in the QGP produced in heavy-ion collisions (HIC), and the magnetic field related to the third Maxwell field in HIC. The article explores the dependence of the 5D black hole solution and confinement/deconfinement phase diagram on the magnetic field, obtains the effect of inverse magnetic catalyses on the light quarks phase diagram, and identifies the positions of critical end points. Furthermore, the behavior of the conductivity for light quarks is studied in both isotropic and anisotropic cases, showing that it significantly depends on quark masses near critical points while being similar at high temperatures.
EUROPEAN PHYSICAL JOURNAL C
(2023)
Article
Chemistry, Physical
Zohreh Amanollahi, Lukas Lampe, Moritz Bensberg, Johannes Neugebauer, Milica Feldt
Summary: In this study, the accuracy of the LMOMO scheme and WF-in-DFT embedding for predicting reaction energies and barriers of transition metal reactions was investigated. The accuracy was analyzed by applying manual and direct orbital selection methods. Benchmark tests on 30 closed shell reactions involving 16 different transition metals were conducted. Guidelines for orbital selection and settings for accurate results within an error of 2 kcal mol(-1) compared to local coupled cluster were proposed. LMOMO was found to provide more reliable relative energies for small embedded regions than WF-in-DFT embedding.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Nils Schewe, Robin Wagner, Matthias Franzreb, Peter Thissen
Summary: The study investigates the adsorption of charged maleic acid on a graphene sheet, demonstrating that including a water layer significantly alters the conformation of charged adsorbed molecules and enhances the overall stability of the system. The experimental validation of the computational results shows good agreement with the study's findings.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Flor Maria Briceno-Vargas, Mariana Quesadas-Rojas, Gumersindo Miron-Lopez, David Caceres-Castillo, Ruben M. Carballo, Gonzalo J. Mena-Rejon, Ramiro F. Quijano-Quinones
Summary: This study investigates the n -> pi* interactions in amides and thioamides systems models through the analysis of electron density topology. The results suggest that dispersion forces play a significant role in the strength of these interactions.
Article
Chemistry, Physical
Stephane Carniato
Summary: The vibrational envelopes of the acetyl cyanide valence photoelectron spectrum and infrared spectra were simulated, revealing the contribution of multiple transitions with frequencies multiple of 500 cm(-1) to the vibrational profile, and the dominant role of C-N stretching and CH symmetric bending/stretching modes in the infrared spectra.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Zhongyu Wan, Wenjun Xu, Tianyi Yang, Ruiqin Zhang
Summary: In this study, crystal structure search algorithms were used to explore the possibility of forming unique electrides in the As-Li system. It was found that under appropriate pressure, AsLi7 can exhibit superionic and plastic states, showing higher superconductivity and unusual physical phenomena compared to classical electrides. These findings contribute to the expansion of the research field on electrides.
Article
Materials Science, Multidisciplinary
M. Tyunina, J. Levoska, O. Pacherova, T. Kocourek, A. Dejneka
Summary: Oxygen vacancies have unique impacts on lattice strain in epitaxial films of ABO(3) perovskite oxides, leading to increased inhomogeneity of lattice strain under external stress.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Amjad Ali Pasha, Musawer Iqbal, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Abid Ali Khan, Omar H. Alsalmi, Dilsora Abduvalieva, Atef El Jery, Mouataz Adrdery
Summary: In this study, the physical behavior of SrMO3 (M = Hf and Pt) compounds was investigated using the WIEN2k software. The structural stability of SrHfO3 and SrPtO3 was verified, and their elastic stability was also checked. The results showed that these compounds have anisotropic, ductility, scratch-resistive, and plastic strain-resistant characteristics. Optical property research was conducted, and it was found that these compounds have low energy absorption and reflectivity, making them suitable for use in high-frequency UV devices.
Article
Chemistry, Physical
Gang Zhang, Honggang Liu, Zhiyu He, Baojun Chen
Summary: In this study, a nonspin-Hamiltonian method combining density functional theory (DFT)-based geometric optimization is used to accurately obtain the hyperfine structure and clock transitions of rare-earth ion-doped crystals. The results demonstrate that this approach can predict the hyperfine structure and clock transitions of these crystals accurately, which is important for designing and searching for quantum memory materials with longer coherence time.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Nuclear
Niklas Mueller, Andrey Tarasov, Raju Venugopalan
Summary: This talk explores using a hybrid quantum computer to overcome limitations of classical computers in studying nuclear structure functions in the high energy Regge limit of QCD. By expressing the fermion determinant in the QCD path integral as a quantum mechanical path integral over world-lines, computations can be performed using few qubits and shallow circuits in the NISQ era, with potential for scalability and extension to other real-time correlation functions in QCD.
Article
Physics, Particles & Fields
Isobel Kolbe, Kaushik Roy, Farid Salazar, Bjorn Schenke, Raju Venugopalan
Summary: The study computes the differential cross-section for inclusive prompt photon+quark production in deeply inelastic scattering of electrons off nuclei at small x, and observes a systematic suppression and broadening pattern of the back-to-back peak in the relative azimuthal angle distribution as the saturation scale is increased. The research also suggests that photon+jet final states at high energies in e + A DIS are a promising channel for exploring gluon saturation that is complementary to inclusive and diffractive dijet production.
JOURNAL OF HIGH ENERGY PHYSICS
(2021)
Article
Physics, Nuclear
Xin An, Marcus Bluhm, Lipei Du, Gerald Dunne, Hannah Elfner, Charles Gale, Joaquin Grefa, Ulrich Heinz, Anping Huang, Jamie M. Karthein, Dmitri E. Kharzeev, Volker Koch, Jinfeng Liao, Shiyong Li, Mauricio Martinez, Michael McNelis, Debora Mroczek, Swagato Mukherjee, Marlene Nahrgang, Angel R. Nava Acuna, Jacquelyn Noronha-Hostler, Dmytro Oliinychenko, Paolo Parotto, Israel Portillo, Maneesha Sushama Pradeep, Scott Pratt, Krishna Rajagopal, Claudia Ratti, Gregory Ridgway, Thomas Schafer, Bjorn Schenke, Chun Shen, Shuzhe Shi, Mayank Singh, Vladimir Skokov, Dam T. Son, Agnieszka Sorensen, Mikhail Stephanov, Raju Venugopalan, Volodymyr Vovchenko, Ryan Weller, Ho-Ung Yee, Yi Yin
Summary: The BEST Collaboration was formed to provide a theoretical framework for analyzing data from the Beam Energy Scan program at RHIC, with the goal of searching for a QCD critical point and manifestations of the chiral magnetic effect. Progress has been made in studying the equation of state, initial state models, hydrodynamic framework, freezeout prescriptions, and hadronic transport models over the past five years, with the challenge of integrating these components into a complete analysis framework.
Article
Physics, Multidisciplinary
Michal P. Heller, Alexandre Serantes, Michal Spalinski, Viktor Svensson, Benjamin Withers
Summary: The gradient expansion is a fundamental principle in relativistic hydrodynamics, but understanding its convergence properties for nonlinear flows has been challenging. This study introduces a simple method to address this question in a type of fluid characterized by Israel-Stewart relaxation equations. Numerical evidence is provided for a factorially divergent gradient expansion in (1 thorn 1)-dimensional flows, extending previous results obtained for (0 thorn 1)-dimensional comoving flows such as Bjorken flow. It is also shown that the only known case of a convergent hydrodynamic gradient expansion at the nonlinear level relies on Bjorken flow symmetries, which become factorially divergent when these symmetries are relaxed. Finally, it is demonstrated that factorial divergence can be removed by using a momentum space cutoff, building on a result obtained earlier in the context of linear response.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Michal P. Heller, Alexandre Serantes, Michal Spalinski, Viktor Svensson, Benjamin Withers
Summary: This study investigates the use of Dingle's singulants to gain analytic control over the large-order behavior of hydrodynamic gradient expansion in nonlinear flows. The researchers discover a duality between singulant dynamics and a certain linear response theory problem.
Article
Physics, Multidisciplinary
Johanna Erdmenger, Mario Flory, Marius Gerbershagen, Michal P. Heller, Anna-Lena Weigel
Summary: In this study, we construct the exact gravity dual to circuits performing local conformal transformations in general two-dimensional conformal field theories. Our findings establish the foundation for studying exact gravity duals to circuit costs from first principles.
Article
Physics, Multidisciplinary
Thimo Preis, Michal P. Heller, Juergen Berges
Summary: We examine the perturbations dynamics around nonthermal fixed points in quantum many-body systems far from equilibrium. Stability scaling exponents are obtained for an N-component scalar quantum field theory in 3 + 1 space-time dimensions using a self-consistent large-N expansion up to the next-to-leading order. Our analysis uncovers the existence of both stable and unstable perturbations, with the latter resulting in quasiexponential deviations from the fixed point in the infrared. By computing the spectral function, we identify a series of far-from-equilibrium quasiparticle states and their dispersion relations. Utilizing linear response theory, we demonstrate that unstable dynamics arises from a competition between elastic scattering processes among the quasiparticle states. The fixed point's dynamical attractiveness ultimately stems from a scaling instability, which is the universal scaling of the unstable regime towards the infrared due to a self-similar quasiparticle cascade. Our findings offer a first-principles understanding of emergent stability properties in self-organized scaling phenomena.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Particles & Fields
Maximilian Attems, Jasmine Brewer, Gian Michele Innocenti, Aleksas Mazeliauskas, Sohyun Park, Wilke van der Schee, Urs Achim Wiedemann
Summary: The modifications of parton splittings in the QCD plasma that emerge from medium-induced gluon radiation are determined by the formalism of Baier-Dokshitzer-Mueller-Peigne-Schiff and Zakharov. In this study, we focus on the medium-modifications of the gluon splitting into a quark-anti-quark pair in this BDMPS-Z formalism. We present a compact path-integral formulation that includes the effects from multiple interactions with the medium.
JOURNAL OF HIGH ENERGY PHYSICS
(2023)
Article
Astronomy & Astrophysics
Xabier Feal, Andrey Tarasov, Raju Venugopalan
Summary: In this work, we extend the worldline formalism to include the emission and absorption of photons and prove the infrared safety of the Faddeev-Kulish S-matrix for both virtual exchanges and real photon emissions. We also derive Weinberg's theorem for the exponentiation of IR divergences. This approach provides a novel template for the treatment of IR divergences in real-time problems.
Article
Astronomy & Astrophysics
Mari Carmen Banuls, Michal P. Heller, Karl Jansen, Johannes Knaute, Viktor Svensson
Summary: This study proposes using quantum information concepts to characterize the thermally induced melting of nonperturbative bound states at high temperatures. Tensor networks are utilized to investigate this idea in both static and dynamic settings within the Ising quantum field theory. The equilibrium signature of meson melting is identified through the temperature dependence of the thermal-state second Rényi entropy, while the transition from oscillatory to linear growing behavior of reflected entropy after a thermal quench is identified as the relevant signature in out-of-equilibrium situations. These analyses have broad applications and provide new ways to describe in-medium meson phenomena in quantum many-body and high-energy physics.
Article
Astronomy & Astrophysics
Xabier Feal, Andrey Tarasov, Raju Venugopalan
Summary: The passage discusses the reformulation of QED by integrating out matter and gauge fields explicitly to describe a many-body theory of spinning charges through Lorentz forces. It provides a string-inspired definition of amplitudes to all-loop orders. The construction of worldline S-matrix elements is shown to be free of soft singularities and infrared divergences are captured and removed by endpoint photon exchanges at infinity.
Article
Astronomy & Astrophysics
Xiaojian Du, Michal P. Heller, Soeren Schlichting, Viktor Svensson
Summary: We use principal component analysis to study the hydrodynamic attractor in Yang-Mills kinetic theory undergoing the Bjorken expansion with color glass condensate initial conditions. The late-time hydrodynamic attractor is characterized by a single principal component determining the overall energy scale. The approach to the hydrodynamic attractor at late times is well described by an exponential, which is dependent on the coupling and the shear viscosity to entropy density ratio.
Article
Astronomy & Astrophysics
Jasmine Brewer, Alexander Huss, Aleksas Mazeliauskas, Wilke van der Schee
Summary: This study analyzes the reliability of several techniques for computing jet and hadron spectra at different collision energies and proposes a solution for the energy loss issue in the upcoming oxygen-oxygen collisions at LHC.
Article
Astronomy & Astrophysics
Gia Dvali, Raju Venugopalan
Summary: This passage discusses the remarkable correspondence between black holes and color glass condensates, including their dynamics under weak coupling, maximal entropy, and the influence of Goldstone constants. Additionally, it points out further similarities in black hole formation, thermalization, and decay with the quark-gluon plasma formed from colliding CGCs in ultrarelativistic nuclear collisions.
Article
Astronomy & Astrophysics
Andrey Tarasov, Raju Venugopalan
Summary: In this study, it is demonstrated that the structure function g1(xB; Q2) in polarized deeply inelastic scattering is mainly influenced by the triangle anomaly in both Bjorken and Regge asymptotics. The authors explain the generation of the Wess-Zumino-Witten term coupling and its fundamental role in the cancellation of the off-forward pole arising from the triangle anomaly. They also construct an axionlike effective action for g1 at small xB that describes the interplay between gluon saturation and the topology of the QCD vacuum.