Article
Chemistry, Physical
Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
Summary: This article discusses the use of parallel transport to create a diabatic basis. The advantages of the parallel-transported basis include the ease of carrying out Taylor series expansions and the close relationship between the derivative couplings and the curvature. These are important for analytic treatments of the nuclear Schrodinger equation. The article also explores the relationship between the parallel-transported basis and the singular-value basis.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Yuhao Wu, Lei Kang, Douglas H. Werner
Summary: By utilizing the topological property of photonic bands and silicon's nonlinear dynamics, we have achieved optically switchable vortex beam generation. The nontrivial topological nature of the active generators expands the applications of BIC, such as ultrafast vortex beam generation, high-capacity optical communication, and mode-division multiplexing.
NEW JOURNAL OF PHYSICS
(2022)
Article
Optics
Wenbin Ma, Chaobiao Zhou, Deliang Chen, Shaojun You, Xinfeng Wang, Liyang Wang, Li Jin, Lujun Huang, Daiqiang Wang, Andrey E. Miroshnichenko
Summary: In this work, a tunable quasi-BICs (QBICs) is demonstrated numerically by integrating a silicon metasurface with ENZ ITO thin film. Active control on the resonant peak position and intensity of transmission spectrum is achieved by integrating ENZ ITO thin films with QBICs supported by silicon metasurfaces. High modulation depth up to 14.8 dB is achieved by all QBICs in modulating the optical response of such a hybrid structure. The influence of carrier density on the performance of optical modulation based on this structure is also investigated.
Article
Chemistry, Physical
Yinan Shu, Zoltan Varga, Siriluk Kanchanakungwankul, Linyao Zhang, Donald G. Truhlar
Summary: Quantitative simulations of electronically nonadiabatic molecular processes require accurate dynamics algorithms and electronic structure information. Direct semiclassical nonadiabatic dynamics is limited due to the high cost of electronic structure calculations. The use of diabatic representations can reduce the cost of dynamics calculations by making analytic fits to the electronic structure data, but finding suitable diabatic representations can be time-consuming.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Astronomy & Astrophysics
Shohini Bhattacharya, Krzysztof Cichy, Martha Constantinou, Jack Dodson, Xiang Gao, Andreas Metz, Swagato Mukherjee, Aurora Scapellato, Fernanda Steffens, Yong Zhao
Summary: Traditionally, lattice QCD computations of generalized parton distributions (GPDs) have been carried out in a symmetric frame. In this work, a quasidistribution approach is proposed to perform lattice QCD calculations of GPDs in asymmetric frames, which leads to faster and more effective computations. The Lorentz covariant parametrization of matrix elements and a new definition of quasi-GPDs are used to relate matrix elements in different frames and reduce power corrections. Numerical calculations are performed, demonstrating the efficacy of the formalism and obtaining results for the twist-2 light-cone GPDs H and E for unpolarized quarks.
Article
Nanoscience & Nanotechnology
Diego R. Abujetas, Nuno de Sousa, Antonio Garcia-Martin, Jose M. Llorens, Jose A. Sanchez-Gil
Summary: In this study, the properties of quasi-BICs in magneto-optic all-dielectric metasurfaces are analyzed, showing the impact of applied magnetic field in the BIC parameter space and demonstrating the manifestation of magneto-optical activity in the optical regime. A design for fast magneto-optical switch of Brewster quasi-BIC is proposed by simply reversing the driving magnetic field.
Article
Optics
Erickson Tjoa
Summary: In this paper, we present a genuine relativistic quantum teleportation protocol that utilizes the relativistic causal propagation of a quantum field for classical communication. Based on the Unruh-DeWitt qubit detector model, we demonstrate that the existing works in (relativistic) quantum information provide all the necessary ingredients to construct a fundamentally relativistic teleportation protocol.
Article
Chemistry, Physical
Yufeng Zhang, Xiangzhuo Xing, Yan Meng, Xiaolei Yi, Jun Gouchi, Dilip Bhoi, Jiajia Feng, Yaojun Fan, Wei Zhou, Nan Zhou, Yoshiya Uwatoko, Zhixiang Shi
Summary: Superconductivity is discovered in quasi-one-dimensional SrBi2Se4 single crystals grown by the self-flux method, showing metallic behavior in the normal state and a superconducting transition at low temperatures. Both magnetization and specific heat measurements confirm the bulk nature of superconductivity, with an upper critical field significantly larger than the Pauli limit. The field dependence of resistivity at certain temperatures exhibits an anomalously hump-like feature, indicating reentrant vortex pinning induced by increasing magnetic fields.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Thomas CaiWei Tan, Yogesh Kumar Srivastava, Rajour Tanyi Ako, Wenhao Wang, Madhu Bhaskaran, Sharath Sriram, Ibraheem Al-Naib, Eric Plum, Ranjan Singh
Summary: This research demonstrates the creation of a dynamically controllable quasi-bound state in the continuum (QBIC) with ultrahigh quality factor by embedding nanometric dielectric or semiconductor layers on a symmetric metallic metasurface at terahertz frequencies. The photoexcitation of nanostrips of germanium enables ultrafast switching of a QBIC resonance with significant transmission intensity modulation, presenting opportunities for active micro-nanophotonic devices. An optimization model is provided for (switchable) QBIC resonances in metamaterial arrays, which can serve as an enabling platform for active micro-nanophotonic devices.
ADVANCED MATERIALS
(2021)
Article
Quantum Science & Technology
Anna Vershynina
Summary: In this paper, a genuine coherence measure based on a quasi-relative entropy is presented. The measure satisfies non-negativity and monotonicity under genuine incoherent operations. It is strongly monotone under such operations in two and three dimensions, or for pure states in any dimension, making it a genuine coherence monotone. The paper also provides a bound on the error term in the monotonicity relation under genuine incoherent operations, which can be expressed in terms of the trace distance between the original and the dephased states.
QUANTUM INFORMATION PROCESSING
(2022)
Article
Cardiac & Cardiovascular Systems
Andrew Tang, Hafiz U. Siddiqui, Lucy Thuita, Jesse Rappaport, Alejandro C. Bribriesco, Kenneth R. McCurry, James Yun, Shinya Unai, Marie Budev, Sudish C. Murthy, Eugene H. Blackstone, Usman Ahmad
Summary: Pleural complications are common after lung transplantation and are associated with worse allograft function and survival. These complications are likely secondary to other underlying clinical problems, highlighting the need for attention and improvement.
ANNALS OF THORACIC SURGERY
(2021)
Article
Chemistry, Physical
Zhengxi Yin, Bastiaan J. Braams, Yafu Guan, Bina Fu, Dong H. Zhang
Summary: The FI-NN approach is developed to accurately represent coupled potential energy surfaces with complicated symmetry issues, reproducing ab initio energies and derivative information with minimal fitting errors. This method exhibits high accuracy and efficiency in constructing diabatic representations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Mathematics, Applied
Qing Hong, Guorong Hu
Summary: By utilizing smooth atomic decomposition, equivalent quasi-norm characterizations for Besov and Triebel-Lizorkin spaces on a Lie group of polynomial growth associated with left-invariant vector fields are obtained in this paper, extending related classical results on Euclidean spaces.
JOURNAL OF MATHEMATICAL ANALYSIS AND APPLICATIONS
(2021)
Article
Computer Science, Information Systems
Minh-Khai Nguyen, Youn-Ok Choi
Summary: A new space vector pulse-width modulation is proposed for an active quasi-Z-source topology to reduce common-mode voltage and improve output voltage quality. Operating at a high modulation index and decreasing switching loss of H-bridge switches contribute to these improvements.
Article
Chemistry, Physical
Koushik Naskar, Satyam Ravi, Satrajit Adhikari, Michael Baer, Narayanasami Sathyamurthy
Summary: First-principles based beyond Born-Oppenheimer theory is used to construct multistate global Potential-Energy Surfaces (PESs) for the HeH2+ system by explicitly incorporating the Nonadiabatic Coupling Terms (NACTs). Adiabatic PESs and NACTs for the lowest four electronic states (12A ', 22A ', 32A ' and 42A ') are evaluated as functions of hyperangles in hyperspherical coordinates. Conical intersections between different states are validated by integrating the NACTs along chosen contours. Subsequently, adiabatic-to-diabatic (ADT) transformation angles are determined to construct the diabatic potential matrix, which is suitable for accurate scattering calculations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Inkoo Kim, Shane M. Parker, Toru Shiozaki
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2015)
Article
Chemistry, Physical
V. A. Nasluzov, Shane M. Parker, A. Genest, A. M. Shor, E. A. Ivanova-Shor, Notker Roesch
KINETICS AND CATALYSIS
(2015)
Article
Chemistry, Physical
Shane M. Parker, Saswata Roy, Filipp Furche
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Shane M. Parker, Dmitrij Rappoport, Filipp Furche
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
Article
Chemistry, Multidisciplinary
Mikko Muuronen, Shane M. Parker, Enrico Berardo, Alexander Le, Martijn A. Zwijnenburg, Filipp Furche
Article
Chemistry, Multidisciplinary
Shane M. Parker, Manuel Smeu, Ignacio Franco, Mark A. Ratner, Tamar Seideman
Article
Biochemistry & Molecular Biology
Miles Kubota, Sarah Nainar, Shane M. Parker, Whitney England, Filipp Furche, Robert C. Spitale
ACS CHEMICAL BIOLOGY
(2019)
Article
Chemistry, Physical
Sree Ganesh Balasubramani, Guo P. Chen, Sonia Coriani, Michael Diedenhofen, Marius S. Frank, Yannick J. Franzke, Filipp Furche, Robin Grotjahn, Michael E. Harding, Christof Haettig, Arnim Hellweg, Benjamin Helmich-Paris, Christof Holzer, Uwe Huniar, Martin Kaupp, Alireza Marefat Khah, Sarah Karbalaei Khani, Thomas Mueller, Fabian Mack, Brian D. Nguyen, Shane M. Parker, Eva Perlt, Dmitrij Rappoport, Kevin Reiter, Saswata Roy, Matthias Rueckert, Gunnar Schmitz, Marek Sierka, Enrico Tapavicza, David P. Tew, Christoph van Wuellen, Vamsee K. Voora, Florian Weigend, Artur Wodynski, Jason M. Yu
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Inorganic & Nuclear
Jayvic C. Jimenez, Zehao Zhou, Arnold L. Rheingold, Shane M. Parker, Genevieve Sauve
Summary: Tetraphenylazadipyrromethenes (ADPs) are promising near-infrared (NIR) dyes with potential applications in transparent solar cells and NIR photodetectors. By optimizing the coordination and substitutions, the properties of ADP complexes can be enhanced, making them suitable for organic electronic applications with low optical gap and high quantum yield.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Organic
Mrityunjay Gupta, Monika Singha, Dnyaneshwar B. Rasale, Zehao Zhou, Srijana Bhandari, Samantha Beasley, Jasmine Sakr, Shane M. Parker, Robert C. Spitale
Summary: This study reports a strategy for the orthogonal conjugation of vinyl nucleosides by selectively reacting with specific reagents, enabling the modification of RNA for fluorescent cell imaging. These reactions provide a new approach for studying nascent RNA expression within different RNA populations.
Article
Chemistry, Physical
Zehao Zhou, Shane M. Parker
Summary: By using semiempirical approximations as preconditioners, it is possible to speed up the calculation of ab initio properties without sacrificing accuracy.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Victor G. Desyatkin, William B. Martin, Ali E. Aliev, Nathaniel E. Chapman, Alexandre F. Fonseca, Douglas S. Galvao, Ericka Roy Miller, Kevin H. Stone, Zhong Wang, Dante Zakhidov, F. Ted Limpoco, Sarah R. Almahdali, Shane M. Parker, Ray H. Baughman, Valentin O. Rodionov
Summary: In this study, multilayer gamma-Graphyne was synthesized through crystallization-assisted irreversible cross-coupling polymerization and comprehensively characterized. Experimental results showed that gamma-Graphyne is a 0.48 eV band gap semiconductor with a specific crystal structure. The reported methodology is scalable and applicable to other allotropes of the graphyne family.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Zehao Zhou, Fabio Della Sala, Shane M. Parker
Summary: We propose a minimal auxiliary basis model for time-dependent density functional theory (TDDFT) that accurately reproduces excitation energies and absorption spectra with reduced computational cost by about 2 orders of magnitude.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Shane M. Parker, Colin J. Schiltz
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Shane M. Parker, Saswata Roy, Filipp Furche
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)