Article
Engineering, Electrical & Electronic
Qiao Li, Dong Jiang, Yechi Zhang, Zicheng Liu
Summary: This article focuses on the impact of VSFPWM on the time delay and system performance of an L-type grid-connected converter, and proposes an analytical method and compensation method based on complex coefficient transfer functions to improve the performance of dq current control.
IEEE TRANSACTIONS ON POWER ELECTRONICS
(2021)
Article
Engineering, Electrical & Electronic
He Huang, Xiaoping Li, Shizhong Liu, Yanming Liu
Summary: This article introduces a new strategy to reduce antenna height. The basic idea is to replace the half-wave dipole with a full-wave dipole to maintain a large input impedance. By adjusting the position and rotation of the arms, a half-sized dipole with an input impedance of 50Ω is obtained. The improved structure allows for wideband applications and expansion into a dual-polarized subarray with a height of only 0.08λ.
IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION
(2023)
Article
Acoustics
Jianjun Hou, Shuxun Li, LingXia Yang, Dan Liu, Qian Zhao
Summary: The natural gas balance valve is crucial for controlling gas flow and ensuring safety. A new numerical simulation method has been proposed to accurately predict the aerodynamic noise of balance valves. Additionally, an optimized noise reduction sleeve has been developed to lower the total sound pressure level.
Article
Green & Sustainable Science & Technology
Junliang Liu, Xiong Du, Ying Shi, Heng-Ming Tai
Summary: This passage discusses the limitations of current impedance measurement methods and proposes a new method for impedance measurement in the stationary frame. By taking into account the grid impedance and its interaction with the inverter, this method is able to obtain accurate measurement results and produce accurate stability analysis results.
IET RENEWABLE POWER GENERATION
(2021)
Article
Engineering, Civil
Masoud Karegar, Mahmood Rabani Bidgoli, Hamid Mazaheri
Summary: This paper investigates the dynamic analysis of a concrete frame with a smart layer under earthquake load using the Grey Wolf algorithm and the theory of hyperbolic shear deformation. The results show that factors such as external voltage and smart layer thickness have an impact on the seismic displacement of the frame.
Article
Engineering, Biomedical
Shuaijie Shang, Gang Li, Ling Lin
Summary: This study validated the feasibility of using Orthogonal Differential Potential for dipole source localization, with results indicating that the new method can detect dipole azimuth more quickly and locate dipole depth more accurately compared to traditional methods.
BIOMEDICAL SIGNAL PROCESSING AND CONTROL
(2021)
Article
Physics, Nuclear
O. Vallejos, J. Barea
Summary: The study systematically examined the spectroscopic properties of the isotopic chain Rn214-226 using the spdf-IBM-2 interacting boson model, successfully predicting experimental data for Rn-224 and Rn-226.
Article
Optics
V. I. Perevalov, A. Yu. Trokhimovskiy, A. A. Lukashevskaya, O. I. Korablev, A. Fedorova, F. Montmessin
Summary: This article discusses the magnetic dipole and electric quadrupole absorption in carbon dioxide in detail, including selection rules and equations for line intensities. The results were used to analyze the carbon dioxide absorption band in the atmosphere of Mars. The vibrational transition magnetic dipole moment retrieved from the Martian atmosphere is significantly larger than the gyromagnetic ratio.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2021)
Article
Computer Science, Information Systems
Zhixin Jing, Yulin Gong, Hua Cai, Haoxiang Tang
Summary: Medical three-dimensional (3D) positioning technology combines traditional medical instrumentation, computational technology, and medical imaging to enhance the diagnostic and therapeutic capabilities of physicians. This paper introduces a phase-based 3D electromagnetic positioning technique based on spectral interpolation, which improves the accuracy of phase detection and solves the issue of multiple solutions in traditional electromagnetic positioning systems. Experimental and simulation analyses demonstrate that the proposed technique achieves a significant improvement in phase detection accuracy and positional accuracy compared to conventional methods.
Article
Chemistry, Physical
Yang Zhang, Wei Wang, Benjamin Lasorne, Peifeng Su, Wei Wu
Summary: This study extends the valence-bond-based compression approach for diabatization to the more general situation of conical intersections and introduces a pointwise phase-correction scheme for diabatic states. The undetermination of degenerate states around a conical intersection can be fixed naturally from a classical VB picture.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Nanoscience & Nanotechnology
Bo Wang, Guoquan Ren, Zhining Li, Qingzhu Li
Summary: An improved method based on the second order improved central difference method is proposed to enhance the stability of the third-order magnetic gradient tensor data affected by noise. The new method shows better stability in positioning results compared to the traditional method under noisy conditions.
Article
Physics, Fluids & Plasmas
Wuji Zhang, Shuyue Wang, Chunfeng Wu, Gangcheng Wang
Summary: The study proposes an efficient charging quantum battery achieved by considering an extension Dicke model with dipole-dipole interaction and an external driving field. The influence of atomic interaction and driving field on the battery's performance during the charging process is investigated, revealing a critical phenomenon in the maximum stored energy. By varying the number of atoms, the maximum stored energy and maximum charging power are analyzed. The proposed quantum battery exhibits more stable and faster charging compared to the traditional Dicke quantum battery when the atom-cavity coupling is not very strong. In addition, the maximum charging power approximately follows a superlinear scaling relation Pmax proportional to beta N alpha, where the quantum advantage alpha = 1.6 can be achieved through parameter optimization.
Article
Chemistry, Analytical
Erlong Li, Yiming Chen, Xiaotian Chen, Jianbo Wu
Summary: A near-field MFL method is proposed to quantify defect widths, which is found to be strongly related to the defect width and lift-off value with judging errors less than 5% based on studies.
Article
Engineering, Electrical & Electronic
Fengling Peng, Xing Chen
Summary: A general multiobjective evolutionary algorithm (MOEA) is proposed for solving the antenna optimization problem. A strategy of calculating the difference between the indicator value and the threshold is applied to construct objective units that can accurately evaluate the antenna performance and quickly reconstruct the objective functions. The fitness functions can solve the problem of fuzzy requirements.
IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION
(2023)
Article
Chemistry, Multidisciplinary
Yongshen Zheng, Puxin Cheng, Xiaodong Qian, Junjie Guan, Rongchao Shi, Mingyang Xin, Jialiang Xu, Xian-He Bu
Summary: In this study, pyridine groups with different N-substitution positions were incorporated into a fluorenone skeleton to obtain target compounds 3-DPyFO and 4-DPyFO with modulated intermolecular interactions and self-assembly behaviors. The 3-DPyFO-alpha compound exhibited thermal-induced phase transition and unusual multi-response fluorescence, while 4-DPyFO-alpha showed highly efficient second- and third-order nonlinear optical effects, along with a resonance enhancement of second harmonic generation and two-photon excited fluorescence. This study on NLO properties of pyridine functionalized fluorenone derivatives will enrich the fluorenone based NLO materials for photonic device applications.
MATERIALS CHEMISTRY FRONTIERS
(2023)
Article
Materials Science, Multidisciplinary
Zeyun Zhang, Xuefei Xu
Summary: In this study, the eNRR performance of 30 single metal atoms supported on a C2N monolayer (M@C2N) was evaluated using density functional theory calculations and the computational hydrogen electrode model. A new thermodynamically stable Pd-W hetero-metal diatomic catalyst supported on the C2N monolayer (PdW@C2N) was also designed. The results showed that PdW@C2N exhibited excellent performance in catalyzing the eNRR process, with low overpotential, ultra-low NH3 desorption free energy, and high selectivity towards eNRR over hydrogen evolution reaction (HER). Compared to its monomer and homonuclear diatom counterparts, PdW@C2N showed superior eNRR performance. The revealed mechanism suggested that the preferential H adsorption over N-2 on the active site may not hinder the eNRR process, especially in heteronuclear diatom catalysts.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Chemistry, Physical
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G. Truhlar
Summary: It is recommended to use the fully adiabatic basis for trajectory surface hopping (TSH) calculations, where the Hamiltonian is diagonal. Traditional TSH methods for simulating intersystem crossing processes require explicit computation of nonadiabatic coupling vectors (NACs) in the molecular-Coulomb-Hamiltonian (MCH) basis, in order to compute the gradient in the fully adiabatic basis. However, this explicit requirement hinders the advantages of overlap-based and curvature-driven algorithms used for efficient TSH calculations. A new computation scheme called the time-derivative-matrix scheme is proposed to circumvent the need for NACs.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Giovanni Li Manni, Ignacio Fdez. Galvan, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-Gonzalez, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdan, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuellar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickael G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferre, Michael Filatov (Gulak), Laura Gagliardi, Marco Garavelli, Leticia Gonzalez, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krosnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo Lopez Rios, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Morchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuan, Thies Romig, Arta Anushirwan Safari, Aitor Sanchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sorensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Summary: This article describes the developments of the open-source OpenMolcas chemistry software environment since spring 2020, focusing on the novel functionalities in the stable branch and interfaces with other packages. These developments cover a wide range of topics in computational chemistry and provide an overview of the chemical phenomena and processes that OpenMolcas can address.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Xiaorui Zhao, Yinan Shu, Linyao Zhang, Xuefei Xu, Donald G. Truhlar
Summary: Mixed quantum-classical nonadiabatic dynamics is widely used for simulating molecular dynamics involving multiple electronic states. Trajectory surface hopping (TSH) and self-consistent potential (SCP) methods are the two main categories of such dynamics algorithms. This work illustrates an example of severe population leaking in TSH, which is caused by frustrated hops and long-time simulations driving the excited-state population towards zero over time. The leaking can be partially alleviated by the fewest switches with time uncertainty (TSH) algorithm, but not completely eliminated.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Matthew R. Hennefarth, Matthew R. Hermes, Donald G. Truhlar, Laura Gagliardi
Summary: Multiconfigurationpair-density functional theory (MC-PDFT) is a successful method for computing ground- and excited-state energies. However, it can lead to inaccurate potential energy surfaces near avoided crossings and conical intersections. In order to overcome this limitation and accurately describe molecular dynamics and Jahn-Teller instabilities, a new method called linearized PDFT (L-PDFT) is proposed. L-PDFT effectively recovers the correct potential energy surface topology and outperforms previous methods for predicting vertical excitations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Jiaxin Ning, Donald G. Truhlar
Summary: Using theoretical computations, we studied the photodissociation process of ortho-Fluorothiophenol (o-FTP). We found that the introduction of a fluorine atom in o-FTP leads to the formation of a hydrogen bond with the hydrogen atom of the SH group, which is not commonly observed in other pi sigma* processes. Theoretical calculations are important for studying these reactions as they provide a deeper understanding of the processes compared to current spectroscopic methods.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Aleksandr O. Lykhin, Moritz K. A. Baumgarten, Donald G. Truhlar, Laura Gagliardi
Summary: We develop response-function algorithms for dipole moments and transition dipole moments for compressed multistate pair-density functional theory (CMS-PDFT). We use the method of undetermined Lagrange multipliers to derive analytical expressions and validate them using numerical differentiation. We show that CMS-PDFT has good accuracy for ground-state and excited-state dipole moments, and can provide correct behavior for the dipole moment curves in the vicinity of conical intersections, which opens the door to molecular dynamic simulations in strong electric fields and the discovery of chemical reactions that can be controlled by an oriented external electric field upon photoexcitation of the reactants.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Computer Science, Interdisciplinary Applications
Wenqi Chen, Jingjing Zheng, Junwei Lucas Bao, Donald G. Truhlar, Xuefei Xu
Summary: The MSTor program is a computer program that calculates partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions. It can use multi-structural approximation with torsional anharmonicity (MS-T) based on either a coupled torsional potential or an uncoupled torsional potential. The program also includes eight utility codes for generating input files and comparison results. The 2023 version of MSTor introduces automatic identification of torsional modes with redundant internal coordinates.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Xiaorui Zhao, Isabella C. D. Merritt, Ruiqing Lei, Yinan Shu, Denis Jacquemin, Linyao Zhang, Xuefei Xu, Morgane Vacher, Donald G. Truhlar
Summary: This work discusses nonadiabatic TSH dynamics algorithms employing the curvature-driven approximation and overlap-based time derivative couplings, and presents test calculations on six photochemical reactions. The results show good agreement between the curvature-driven algorithms and overlap-based algorithms.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Yinan Shu, Zoltan Varga, Dayou Zhang, Donald G. Truhlar
Summary: Constructing analytic representations of potential energy surfaces is difficult, especially when coupled potential energy surfaces and their nonadiabatic couplings are involved. In order to facilitate the use of developed potentials, we have created ChemPotPy, a user-friendly library for analytic representation of single-state and multistate potential energy surfaces and couplings.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Maryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, Orlando Crescenzi, Benjamin G. Janesko, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo, Donald G. Truhlar
Summary: Theoretical characterization of reactions of complex molecules requires accurate determination of the relative energies of intermediates and transition states. In this study, the DLPNO-CCSD(T) method was employed to provide benchmark values for Diels-Alder transition states leading to strained pentacyclic adducts. Various wave function and density functional methods were compared for their prediction of absolute and relative barrier heights. The results show that only a few density functionals can satisfactorily predict absolute barrier heights, while relative barrier heights are more accurate. The findings of this study can guide the selection of density functionals for future studies on crowded, strained transition states of large molecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Xu Han, Xuefei Xu
Summary: Trisulfur radicals are important reaction intermediates in the liquid electrolytes of lithium-sulfur batteries. Understanding their generation mechanism can lead to new strategies for improving sulfur conversion kinetics.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Yinan Shu, Donald G. Truhlar
Summary: Decoherence refers to the phenomenon where the density matrix of a subsystem evolves into a statistical ensemble of states instead of a coherent combination of pure-state wave functions. In molecular processes involving changes in electronic states and nuclear coordinates, the interaction between the electronic and nuclear subsystems leads to decoherence of the electronic subsystem. This paper provides background information on decoherence and discusses its treatment in the coherent switching with decay of mixing algorithm and the trajectory surface hopping method for semiclassical calculations of electronically nonadiabatic processes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Computer Science, Interdisciplinary Applications
Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G. Truhlar, Ying Wang, Xiao He
Summary: In this study, we optimized a singly hybrid functional called CF22D, which outperforms most existing non-doubly hybrid functionals in terms of accuracy in chemistry. By using a flexible functional form that combines a global hybrid meta-nonseparable gradient approximation with a damped dispersion term, we trained CF22D using a large database and performance-triggered iterative supervised training. The use of a combined database demonstrated CF22D's good performance across various chemical properties and systems.
NATURE COMPUTATIONAL SCIENCE
(2023)
Review
Chemistry, Physical
Indrani Choudhuri, Jingyun Ye, Donald G. Truhlar
Summary: Metal-organic frameworks (MOFs) have exceptional properties for various functions. Experimental characterization and examination of all potentially useful combinations of MOFs are practically impossible. Computational modeling has become an important tool for understanding the functionalization and mechanisms of MOFs.
CHEMICAL PHYSICS REVIEWS
(2023)
