Article
Chemistry, Physical
Zijiang Yang, Hanghang Chen, Maodu Chen
Summary: Researchers propose an efficient scheme that incorporates active data selection of GPR into NN fitting to represent globally accurate reactive PESs with complex topography based on as few points as possible. The testing on the BeH2+ system shows that the generated PES has better generalization performance and evaluation speed.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jiaxin Chen, Chengyuan Zhang, Yanling Lu, Hainan Wang, Yongqing Li
Summary: A large number of ab initio energy points were calculated using the aug-cc-pV(Q,5)Z basis sets and extrapolated to the complete basis set limit. An exact potential energy surface of the ground-state BH2+ was obtained, and a switching function was developed to model transitions. The topographic features of the new global potential energy surface were discussed in detail, and integral cross sections of a reaction were calculated using the quasi-classical trajectory method.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Physics, Multidisciplinary
Zijiang Yang, Maodu Chen
Summary: The dynamics mechanisms of the reactive collision between Be atom and H-2 molecule were studied, showing different mechanisms under different energies.
FRONTIERS IN PHYSICS
(2022)
Article
Chemistry, Physical
Ximing Li, Zhi Qin, Jing Li, Linhua Liu
Summary: This paper presents an important study on the amidogen radical and its associated reaction. By accurately determining the potential energy surface and calculating integral cross sections and rate constants, it provides a foundation for further research.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Heng-Ding Wang, Yan-Lin Fu, Bina Fu, Wei Fang, Dong H. H. Zhang
Summary: We have developed a full-dimensional machine learning global potential surface (PES) for the rearrangement of methylhydroxycarbene (H3C-C-OH, 1t). The PES is trained using the fundamental invariant neural network (FI-NN) method and accurately reproduces important reaction pathways and stationary geometries. By applying the PES, we calculated the rate coefficient of hydrogen migration in -CH3 and -OH, and our results are in excellent agreement with experimental observations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Zhenghai Yang, Srinivas Doddipatla, Ralf I. Kaiser, Vladislav S. Krasnoukhov, Valeriy N. Azyazov, Alexander M. Mebel
Summary: This study explores the formation process of a previously unknown silylgermylidyne radical, revealing the complex reaction dynamics and inherent isomerization processes. It provides detailed insights into the exotic chemistry and intriguing chemical bonding of silicon-germanium species at the microscopic level, which differ significantly from those of isovalent hydrocarbon systems.
Article
Chemistry, Physical
Qiang Li, Mingjuan Yang, Hongwei Song, Yongle Li
Summary: In this study, a prototypical heavy-light-heavy abstract reaction is investigated by constructing a new potential energy surface (PES) and calculating the rate coefficients. The accuracy of the PES, obtained through the permutation invariant polynomial neural network method and the embedded atom neural network (EANN) method, is confirmed to be globally accurate. The EANN method is reliable in dynamic calculations and shows similar kinetic behavior compared to the energetics and rate coefficients obtained on both PESs.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Chao He, Shane J. Goettl, Zhenghai Yang, Srinivas Doddipatla, Ralf I. Kaiser, Mateus Xavier Silva, Breno R. L. Galvao
Summary: The study investigates the reaction dynamics between the D1-silylidyne radical and phosphine, uncovering the formation of various intermediate products and pathways. Results show a branching ratio of close to 4:1 for the formation of trans/cis-phosphinidenesilyl/d-trans/cis-phosphinidenesilyl compared to phosphinosilylidyne.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Wentao Li, Aijie Zhang, Ziliang Zhu, Di He
Summary: A new potential energy surface (PES) of the ground state (X2A') of Li2H was constructed using 18,403 ab initio points. Dynamics calculations for the H + Li2 -> Li + LiH reaction were conducted based on this new PES, and the results were compared with previous theoretical studies.
Article
Chemistry, Physical
Joy Dutta, Souvik Mandal, Satrajit Adhikari, Paul Spiering, Jorg Meyer, Mark F. Somers
Summary: This study investigates the effect of surface atom vibrations on H-2 scattering from a Cu(111) surface at different temperatures. The results show significant impact of surface atom vibrations on chemisorption dynamics, with physically meaningful trends compared to experimental and other theoretical results.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Cangtao Yin, Gabor Czako
Summary: The global full-dimensional potential energy surface (PES) for the reaction of the Criegee intermediate, CH2OO, with the NH3 molecule is developed using different ab initio methods. The accuracy of the PES is confirmed by comparing its properties with ab initio data. Quasi-classical trajectory simulations are used to calculate reaction probabilities and cross sections. The study reveals that the maximum impact parameter for reactivity is independent of collision energy, and the reaction probability increases with increasing collision energy for this negative-barrier reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Koushik Naskar, Sandip Ghosh, Satrajit Adhikari
Summary: This study employs a coupled three-dimensional time dependent wave packet formalism and hyperspherical coordinates to investigate the reactive scattering problem of the F + H-2/D-2 reaction on a newly constructed ab initio calculated ground adiabatic potential energy surface. The convergence profiles for various reactive channels are depicted at low collision energy regimes with respect to the total angular momentum quantum numbers (J). The results of state-to-state cross sections, total integral cross sections, temperature dependent rate constants, and kinetic isotope effect for F + H-2 and F + D-2 reactions are presented and compared with previous theoretical and experimental results.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Physics, Atomic, Molecular & Chemical
Dandan Lu, Jun Li
Summary: This study investigates the mode-specific dynamics of the H+CH3OH reaction, a complex reaction with multiple product channels, and provides insights into the competition between these channels. The results show that different vibrational excitations have varying effects on different product channels, which contribute to our understanding and control of these reactions.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yan-Lin Fu, Xiaoxiao Lu, Yong-Chang Han, Bina Fu, Dong H. Zhang
Summary: This study investigates the energy transfer process and supercollisions in collisions of translationally hot H atoms with C2H4 by constructing an accurate full-dimensional potential energy surface and conducting extensive trajectory calculations. It reveals the characteristics of non-complex-forming and complex-forming supercollisions, shedding valuable light on the energy transfer in this important reaction in combustion.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
M. O. Alves, C. E. M. Goncalves, J. P. Braga, V. C. Mota, A. J. C. Varandas, B. R. L. Galvao
Summary: A realistic double many-body expansion potential energy surface is developed based on ab initio energies, accurately reproducing fitted points with chemical accuracy. Long range energy terms are explicitly incorporated to accurately describe electrostatic and dispersion interactions. The importance of long range forces in predicting rate coefficients for barrierless reactions is emphasized through comparisons of thermal rate coefficients.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Kai Zhang, Qun Zhang, Muzhen Li, Yuzhi Song, Jianzhong Fan, Chuan-Kui Wang, Lili Lin
Summary: The study on the light-emitting mechanism of TADF molecule PTZ-AQ in different aggregation states shows that different aggregation patterns affect intermolecular interactions and molecular geometries, leading to changes in emission colors and intersystem crossing processes. The AIE property is confirmed to be induced by increased radiative rate and decreased nonradiative rates in aggregation. The bicolor switch mechanism in the solid state is closely related to changes in the dihedral angle between the donor and acceptor.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Optics
Kong Gao, Yizhou Liu, Wenchao Qiao, Yuzhi Song, Xian Zhao, Aimin Wang, Tao Li
Summary: In this study, an ytterbium-doped stretched-pulse mode-locked fiber oscillator was fabricated using a nonlinear amplifier loop mirror (NALM). The central wavelength of the laser can be modified by tuning the intra-cavity loss. The laser achieved high output power and short compressed pulse durations.
Article
Chemistry, Physical
Lulu Zhang, Juan Zhao, Dong Liu, Wei Wang, Daguang Yue, Yuzhi Song, Qingtian Meng
Summary: In this study, the global potential energy surface (PES) of HCS+ (X-1 sigma(+)) was constructed using many-body expansion (MBE) methodology, and the obtained analytical function was found by fitting the ab initio energy points. Topological features were then calculated and discussed based on the analytical PES. Additionally, the reaction probability, integral cross sections, and other details of the C+(P-2) + SH(X-2 pi) -> H(S-2) + CS+(X-2 sigma(+)) reaction were investigated using quasi-classical trajectory and time-dependent quantum wave packet methods.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Haipei Zou, Yuying Ma, Huanling Liu, Qingfang Mu, Kai Zhang, Yuzhi Song, Lili Lin, Chuan-Kui Wang, Jianzhong Fan
Summary: The study theoretically investigates the photophysical properties of TSCT-based TADF molecules in different environments, analyzing the inner mechanisms, excited state dynamics, and energy consumption process. Results show that molecules in the solid phase exhibit higher fluorescence efficiency, and a wise design strategy can enhance triplet exciton utilization.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Fisheries
Yuzhi Song, Jing Guo, Jinqi Wang
Summary: The study investigated the effect of nitrogen and phosphorus availability on periphytic algal biomass and composition in a eutrophic lake. The results showed that increasing nitrogen and phosphorus levels in the water column and water depth significantly enhanced periphytic algal biomass on artificial substrates. The development of sediment-associated periphytic algae also altered the phosphorus form in the sediments.
NEW ZEALAND JOURNAL OF MARINE AND FRESHWATER RESEARCH
(2023)
Article
Chemistry, Physical
Qun Zhang, Muzhen Li, Xiaofei Wang, Kai Zhang, Yuzhi Song, Jianzhong Fan, Chuan-Kui Wang, Lili Lin
Summary: This paper investigates the dual emission mechanism of two TADF molecules using different models and methods. It is found that the molecules have different conformations in benzene, with the axial conformation responsible for high energy band emission and the equatorial conformation contributing to low energy band emission. The study of intermolecular hydrogen bonds confirms that the low energy band emission is TADF. These findings enhance our understanding of the mechanism behind light emitting properties and aid in the design of new dual emission TADF emitters.
Article
Chemistry, Physical
Qingfang Mu, Kai Zhang, Huanling Liu, Zhen Xie, Yuzhi Song, Chuan-Kui Wang, Lili Lin, Yuanyuan Xu, Jianzhong Fan
Summary: The photophysical properties of seven red and NIR RTP molecules in THF and in the solid phase were theoretically studied using DFT and TD-DFT calculations. The unique molecular configuration has the potential to achieve red and NIR RTP emission, and the substitutions of halogen and sulfur can red-shift the emission wavelength. Moreover, linking two cyclic imide groups can further make the emission wavelength longer. Based on this, two new RTP molecules with long emission wavelengths (645 nm and 816 nm) are theoretically proposed and analyzed. This investigation provides a wise strategy to design efficient and long-emission RTP molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Huanling Liu, Kai Zhang, Haipei Zou, Qingfang Mu, Yuzhi Song, Lili Lin, Yuanyuan Xu, Chuan-Kui Wang, Jianzhong Fan
Summary: This study reveals the relationship between molecular structures and luminescence properties by theoretical calculations and experimental verifications. Four promising red and near-infrared thermally activated delayed fluorescence (TADF) molecules are proposed, which exhibit fast radiative decay rates and reverse intersystem crossing (RISC) rates, as well as excellent TADF luminescence properties. These findings are of great significance for the development of red and near-infrared TADF emitters and organic light-emitting diodes (OLEDs).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Dingwei Chu, Haizhen Yu, Li Wang, Chuan-Kui Wang, Yuzhi Song, Zhen Xie
Summary: The excited states of donor-acceptor molecules play a crucial role in various applications, but they are difficult to characterize using conventional experimental techniques. Resonance tip-enhanced Raman scattering images provide a clear identification of these excited states and serve as a benchmark for evaluating the accuracy of different functionals in describing charge-transfer systems. These findings expand the use of resonance Raman images in the characterization and improvement of functional donor-acceptor molecular materials.
Article
Spectroscopy
Haipei Zou, Huanling Liu, Qingfang Mu, Kai Zhang, Yuzhi Song, Lili Lin, Yuanyuan Xu, Chuan-Kui Wang, Jianzhong Fan
Summary: This study investigates the relationship between molecular structures and luminescent properties, and proposes theoretically efficient TSCT-based TADF molecules. These molecules have a large number of substitutions and adopt twist structures to achieve small energy gaps between the lowest excited states.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Oncology
Chan-Jun Zhen, Wen-Wen Bai, Ping Zhang, Yu-Zhi Song, Ya-Jing Wang, Xue-Ying Qiao, Zhi-Guo Zhou
Summary: This study retrospectively analyzed the treatment and prognosis of patients with esophageal perforation (EP) after radiotherapy in esophageal carcinoma (EC) patients. The majority of patients died within six months, with low survival and poor prognosis. Tube feeding therapy achieved relatively good survival, especially for patients with esophagomediastinal fistula (EMF). The survival rate of patients treated with tube feeding therapy was significantly better than that of patients treated with other methods.
FRONTIERS IN ONCOLOGY
(2023)
Article
Physics, Multidisciplinary
Dong Liu, Juan Zhao, Wei Wang, Yuzhi Song, Qingtian Meng, Lulu Zhang
Summary: The time-dependent quantum wave packet (TDWP) and quasi-classical trajectory (QCT) methods were used to calculate the reaction probabilities, integral cross sections, and rate parameters for the C+((2) P) + SH(X (2)pi)(v = 0, 1, 2, 3) & RARR; H((2) S) + CS+(X (2)sigma(+)) reactions. The results of QCT were slightly different from those of TDWP in value but showed consistent trends, and they were weakly dependent on the initial vibrational excitation of SH. Additionally, state-to-state reaction probabilities and integral cross sections at fixed collision energies were calculated using the QCT method for the first time, aiming to attract experimentalists to study the dynamics of this rarely discussed system.
FRONTIERS IN PHYSICS
(2022)
Article
Medicine, Research & Experimental
Chan-jun Zhen, Ping-Zhang, Wen-wen Bai, Yu-zhi Song, Xue-ying Qiao, Zhi-guo Zhou
Summary: This report describes a case of a 58-year-old male patient with esophageal tumor and tracheoesophageal fistula. Staged dose-escalated radiotherapy was applied to close the fistula, resulting in improved symptoms and tumor shrinkage.
JOURNAL OF INTERNATIONAL MEDICAL RESEARCH
(2023)
Article
Spectroscopy
Xiaofang Li, Xiaofei Wang, Qun Zhang, Zhimin Wu, Kai Zhang, Yuzhi Song, Jianzhong Fan, Chuan-Kui Wang, Lili Lin
Summary: This paper investigates five TPA-ace based molecules with different electron-withdrawing groups and through-space charge transfer (TSCT) property using the polarizable continuum model (PCM) combined with density functional theory (DFT) and time-dependent functional theory (TD-DFT). The study finds that stronger electron-withdrawing ability of acceptors leads to a redshift of emission and a smaller energy gap between the first singlet excited state (S1) and the first triplet excited state (ΔEST). The TSCT character of TPA-ace-TRZ is further confirmed by quantitative calculation of the ratio of TSCT to through bond charge transfer (TBCT) for S1 state. The TADF property is also analyzed based on spin-orbit coupling and (reverse) intersystem crossing rates between S1 and T1. The calculation results provide insights into TSCT-TADF characteristics.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Ecology
J. Q. Wang, Y. Z. Song
Summary: Potamogeton crispus can adapt to UV-B radiation to some extent. Moderate UV-B radiation can promote branching and turion formation, but excessive radiation can lead to plant decline and reduced turion quality. Moderate UV-B radiation plays an important regulatory role in controlling branching, plant height, and turion formation of P. crispus.
APPLIED ECOLOGY AND ENVIRONMENTAL RESEARCH
(2023)
