Zhiqiang Zhao

Dalian University of Technology

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Dong H. Zhang

Dalian Institute of Chemical Physics

Jun Chen

Minzu University of China

Lianxun Gao

Chinese Academy of Sciences

Chuanqing Kang

Chinese Academy of Sciences

Shu Liu

Dalian Institute of Chemical Physics

Qiang Li

Qingdao University

Zheng Bian

Northeast Normal University

Zhaojun Zhang

Chinese Academy of Sciences

Xing Chen

China Aerospace Science and Technology Corporation

Guo‐Xing Miao

University of Waterloo

Cooperative Institutions

Chinese Academy of Sciences

University of Chinese Academy of Sciences

Qingdao University

University of Science and Technology of China

Shanxi Medical University

Dalian Institute of Chemical Physics

Institute of Biophysics

Institute of Physics

Changchun Institute of Applied Chemistry

State Key Laboratory of Polymer Physics and Chemistry

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State-to-state differential cross sections for a four-atom reaction: H2 + OH → H2O + H in full dimensions

The Journal of Chemical Physics (2016)

Zhiqiang Zhao Shu Liu Dong H. Zhang

The time-dependent wave packet method has been employed to calculate state-to-state differential cross sections for the title reaction in full dimensions. It is found that the majority of H2O is produced in the first stretching excited states, with a large fraction of available energy for the reaction ending up as product internal motion. The differential cross sections for collision energy up to 0.4 eV are all peaked in the backward direction, but the width of the angular distribution increases considerably as the increase of collision energy. The isotope effect was also examined by comparing the scattering angular distribution for the title reaction with those for the HD + OH and D2 + OH reactions obtained in our previous work.

Kinetic isotope effect

Reaction dynamics

10.1063/1.4963798

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Citations (20)

Purification, identification and profiling of serum amyloid A proteins from sera of advanced-stage cancer patients

Journal of Chromatography B (2012)

Jing Li Zhensheng Xie Linan Shi Zhiqiang Zhao Junjie Hou

Surface-enhanced laser desorption/ionization

Biomarker Discovery

10.1016/j.jchromb.2012.01.002

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Citations (18)

Self-assembly of chiral oligo(methylene-p-phenylene-ethynylene)s into vesicle-like particles independent of hydrophobicity/hydrophilicity of side chains and solvents

Soft Matter (2020)

Zhiqiang Zhao Zheng Bian Yu Chen Chuanqing Kang Lianxun Gao

Chiral oligo(methylene-p-phenyleneethynylene)s can form vesicular assemblies no matter whether side chains and solvents are hydrophilic or hydrophobic. The self-assembly processes are highly independent of molecular design and chemical environments.

Side chain

Methylene

10.1039/d0sm01648a

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Citations (4)

Magnetometry Characterization Techniques in Energy Electrochemistry Research

Renewables (2023)

Zhiqiang Zhao Qiang Li

Characterization

10.31635/renewables.023.202200016

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Citations (6)

Hexagonal Lyotropic Liquid Crystal from Simple “Abiotic” Foldamers

ChemistryOpen (2016)

Yu Chen Zhiqiang Zhao Zheng Bian Rizhe Jin Chuanqing Kang

The motivation of foldamer chemistry is to identify novel building blocks that have the potential to imitate natural species. Peptides and peptide mimetics can form stable helical conformations and further self-assemble into diverse aggregates in water, where it is difficult to isolate a single helix. In contrast, most "abiotic" foldamers may fold into helical structures in solution, but are difficult to assemble into tertiary ones. It remains a challenge to obtain "abiotic" species similar to peptides. In this paper, a novel foldamer scaffold, in which p-phenyleneethynylene units are linked by chiral carbon atoms, was designed and prepared. In very dilute solutions, these oligomers were random coils. The hexamer and octamers could form a hexagonal lyotropic liquid crystal (LC) in CH2Cl2 when the concentrations reached the critical values. The microscopic observations indicated that they could assemble into the nanofibers in the LC. Interestingly, after some LC phases were diluted at room temperature, the nanofibers could be preserved. The good stabilities of the assemblies are possibly attributed to a more compact backbone and more rigid side chains.

Foldamer

Lyotropic

Random hexamer

Homeotropic alignment

Lyotropic liquid crystal

10.1002/open.201600007

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Citations (5)

Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane

The Journal of Chemical Physics (2016)

Zhiqiang Zhao Jun Chen Zhaojun Zhang Dong H. Zhang David Lauvergnat

Full quantum mechanical calculations of vibrational energies of methane and fluoromethane are carried out using a polyspherical description combining Radau and Jacobi coordinates. The Hamiltonian is built in a potential-optimized discrete variable representation, and vibrational energies are solved using an iterative eigensolver. This new approach can be applied to a large variety of molecules. In particular, we show that it is able to accurately and efficiently compute eigenstates for four different molecules : CH4, CHD3, CH2D2, and CH3F. Very good agreement is obtained with the results reported previously in the literature with different approaches and with experimental data.

Hamiltonian (control theory)

Discrete variable

Representation

10.1063/1.4950028

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Citations (16)

Embedding carbon quantum dots in cell envelops to accelerate electron transfer for microbial advanced oxidation

Chemical Engineering Journal (2024)

Ziyang Zhang Chang Yang Xingyuan Song Qilin Yu Zhiqiang Zhao

Degradation

10.1016/j.cej.2024.149102

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Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism

Nature Communications (2017)

Zhiqiang Zhao Zhaojun Zhang Shu Liu Dong H. Zhang

Abstract Reactions occurring at a carbon atom through the Walden inversion mechanism are one of the most important and useful classes of reactions in chemistry. Here we report an accurate theoretical study of the simplest reaction of that type: the H+CH 4 substitution reaction and its isotope analogues. It is found that the reaction threshold versus collision energy is considerably higher than the barrier height. The reaction exhibits a strong normal secondary isotope effect on the cross-sections measured above the reaction threshold, and a small but reverse secondary kinetic isotope effect at room temperature. Detailed analysis reveals that the reaction proceeds along a path with a higher barrier height instead of the minimum-energy path because the umbrella angle of the non-reacting methyl group cannot change synchronously with the other reaction coordinates during the reaction due to insufficient energy transfer from the translational motion to the umbrella mode.

Kinetic isotope effect

Reaction coordinate

Transition state

Elementary reaction

Reaction rate

10.1038/ncomms14506

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Citations (22)

Path planning for terrestrial platform based on A-star algorithm

Advances in computer science research (2015)

Bochuan Jiang Yueping Wang Zhiqiang Zhao

Terrestrial platform mobility is different from that of aerial platform, for the former involves complex geographical elements such as mountainous and potamic terrain.It is also different from intelligent robot mobility on a given plane, as safety factor in simulated military countermining environment should be calculated in terrestrial platform.Concerning path planning problems for terrestrial platform, this paper combines A-star algorithm with factors of safety and passableness, designs a heuristic function and sets up models, in order to propose an optimal path planning method for land armies under practical circumstances.Thus with known antagonistic situation and geographical mapping data in a large-scale military simulation, land military units are able to plan the optimal path to reach the target point through real-time computation.Processes of the algorithm are provided, as well as simulated experiments that validate the performance of the proposed algorithm.

A* search algorithm

10.2991/icmra-15.2015.81

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Citations (3)

Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem

The Journal of Chemical Physics (2018)

Zhiqiang Zhao Jun Chen Zhaojun Zhang Dong H. Zhang Xiaogang Wang

Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, confirming the accuracy of the methods. In the first approach, for all the molecules, the coordinates are defined using three Radau vectors for the CH3 subsystem and a Jacobi vector between the remaining atom and the centre of mass of CH3. Euler angles specifying the orientation of a frame attached to CH3 with respect to a frame attached to the Jacobi vector are used as vibrational coordinates. A direct product potential-optimized discrete variable vibrational basis is used to build a Hamiltonian matrix. Ro-vibrational energies are computed using a re-started Arnoldi eigensolver. In the second approach, the coordinates are the spherical coordinates associated with four Radau vectors or three Radau vectors and a Jacobi vector, and the frame is an Eckart frame. Vibrational basis functions are products of contracted stretch and bend functions, and eigenvalues are computed with the Lanczos algorithm. For CH4, CHD3, and CH3D, we report the first J > 0 energy levels computed on the Wang-Carrington potential energy surface [X.-G. Wang and T. Carrington, J. Chem. Phys. 141(15), 154106 (2014)]. For CH3F, the potential energy surface of Zhao et al. [J. Chem. Phys. 144, 204302 (2016)] was used. All the results are in good agreement with experimental data.

Basis (linear algebra)

10.1063/1.5019323

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Citations (8)