新材料,石油炼制,石油化工,精细化工

物理化学

Potential Energy Surface;Chemical Reaction Dynamics;Potential Energy Surfaces;Reaction Dynamics;Molecular Simulations;Hybrid Density Functionals;Quantum Scattering;Crossed Molecular Beam Equipment;Cross Section;Polyatomic Reaction Dynamics

1. Li, Z#.; Fu, Y #.; Fu, B.*; Yuan, K *, Zhang, D. H., Yang, X et al. Roaming in highly excited states: The central atom elimination of triatomic molecule decomposition. Science, 2024, 383: 746.
2. Fu, B.*; Zhang, D. H.*, Accurate fundamental invariant-neural network representation of ab initio potential energy surfaces. Nat. Sci. Rev., 2023, 10: nwad321.
3. Zhang, Z#.; Wu, H#.; Chen, Z *, Fu, B.*; Yuan, K*, et al, Multiple Dissociation Pathways in HNCO Decomposition Governed by Potential Energy Surface Topography. JACS Au, 2023, 3: 2855.
4. Chang, Y#.; Fu, Y#.; Chen, Z.;# Fu, B.*; Yang, X *, Yuan, K *, Vacuum ultraviolet photodissociation of sulfur dioxide and its implications for oxygen production in the early Earth´s atmosphere, Chem. Sci., 2023, 14: 8255-8261.
5. Lu, X.; Shang, C.; Li, L.; Chen, R.; Fu, B.* Xu, X.; Zhang, D. H.* Unexpected steric hindrance failure in the gas phase F-+(CH3)3CI SN2 reaction, Nat. Commun., 2022, 13, 4427.
6. Fu, Y.; Lu, X.; Han, Y.*; Fu, B.*; Zhang, D. H.*; Bowman, J. M.*, Collision-induced and complex-mediated roaming dynamics in the H + C2H4àH2 + C2H3 reaction, Chem. Sci., 2020, 11, 2148-2154.
7. Fu, B.*; Zhang, D. H.*, Recent advances in quantum scattering calculations on polyatomic bimolecular reactions, Chem. Soc. Rev., 2017, 46, 7625-7649.
8. Zhang, Z.; Liu, T.; Fu, B.*; Yang, X.; Zhang, D. H.*, First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111), Nat. Commun., 2016, 7, 11953.
9. Liu, T.; Zhang, Z.; Fu, B.*, Yang, X.; Zhang, D. H.*, A seven-dimensional quantum dynamics study of the dissociative chemisorption of H2O on Cu(111): effects of azimuthal angles and azimuthal angle-averaging, Chem. Sci., 2016, 7, 1840-1845.
10. Fu, B.; Han, Y.; Bowman, J. M.*, Angelucci, L.; Balucani, N.; Leonori, F.; Casavecchia, P.*，Intersystem crossing and dynamics in O(3P)+C2H4 multichannel reaction: Experiment validates theory，PNAS, 2012, 109, 9733-9738.
11. Fu, B.; Zhou, Y.; Zhang, D. H.*, Shape resonance in the H+D2OàD+HOD reaction: a full-dimensional quantum dynamics study, Chem. Sci., 2012, 3, 270-274.
12. Fu, B.; Shepler, B. C.; Bowman, J. M.*，Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces，J. Am. Chem. Soc, 2011, 133, 7957-7968.

1. High-dimensional Ab Initio Potential Energy Surfaces for Reaction Dynamics Calculations.
Joel M. Bowman; Gabor Czako; Bina Fu
Physical chemistry chemical physics/PCCP Physical chemistry chemical physics, 2011

2. Depression of Reactivity by the Collision Energy in the Single Barrier H + CD 4 → HD + CD 3 Reaction
Weiqing Zhang; Yong Zhou; Guorong Wu; Yunpeng Lu; Huilin Pan; Bina Fu; Quan Shuai; Lan Liu; Shu Liu; Liling Zhang; Bo Jiang; Dongxu Dai; Soo-Ying Lee; Zeng Xie; Bastiaan J. Braams
Proceedings of the National Academy of Sciences of the United States of America, 2010

3. Intersystem Crossing and Dynamics in O(3P) + C2H4 Multichannel Reaction: Experiment Validates Theory.
Bina Fu; Yong-Chang Han; Joel M. Bowman; Luca Angelucci; Nadia Balucani; Francesca Leonori; Piergiorgio Casavecchia
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2012

4. Probing the Resonance Potential in the F Atom Reaction with Hydrogen Deuteride with Spectroscopic Accuracy
Zefeng Ren; Li Che; Minghui Qiu; Xingan Wang; Wenrui Dong; Dongxu Dai; Xiuyan Wang; Xueming Yang; Zhigang Sun; Bina Fu; Soo-Y. Lee; Xin Xu; Dong H. Zhang
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2008

5. HF( V′ = 3) Forward Scattering in the F + H 2 Reaction: Shape Resonance and Slow-Down Mechanism
Xingan Wang; Wenrui Dong; Minghui Qiu; Zefeng Ren; Li Che; Dongxu Dai; Xiuyan Wang; Xueming Yang; Zhigang Sun; Bina Fu; Soo-Y. Lee; Xin Xu; Dong H. Zhang
Proceedings of the National Academy of Sciences, 2008

6. Three-state Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on Ab Initio Potential Energy Surfaces.
Bina Fu; Benjamin C. Shepler; Joel M. Bowman
Journal of the American Chemical Society, 2011

7. Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular Reactions.
Bina Fu; Dong H. Zhang
Journal of Chemical Theory and Computation, 2018

8. Recent Advances in Quantum Scattering Calculations on Polyatomic Bimolecular Reactions
Bina Fu; Xiao Shan; Dong H. Zhang; David C. Clary
CHEMICAL SOCIETY REVIEWS, 2017

9. First-principles Quantum Dynamical Theory for the Dissociative Chemisorption of H2O on Rigid Cu(111).
Zhaojun Zhang; Tianhui Liu; Bina Fu; Xueming Yang; Dong H. Zhang
Nature Communications, 2016

10. A Hierarchical Construction Scheme for Accurate Potential Energy Surface Generation: an Application to the F+H(2) Reaction
Bina Fu; Xin Xu; Dong H. Zhang
JOURNAL OF CHEMICAL PHYSICS, 2008

1. O(1D)+CH4多原子多通道反应的势能面构建和动力学研究
立项时间: 2014-2016 项目经费：250000

2. 氧原子和烃类分子反应的动力学研究
立项时间: 2017-2020 项目经费：650000

3. 多 原子 分子 反应 动力学
立项时间: 2018-2020

4. 克里奇中间体（CH2OO）与水分子反应的全维势能面和动力学研究
立项时间: 2021