以透热表象为基础的激发态分子反应动力学

（1）以神经网络为基础的透热化方法

（2）单分子的光解

（3）分子碰撞中的非绝热效应

（3）系间窜越的研究

（4）分子与外场的相互作用

本课题组提供宽松的学术和生活氛围、较多的国际和国内交流机会，热烈欢迎对理论化学有兴趣的学生加入我们（硕士、博士、硕博连读）。

070304-物理化学

分子反应动力学
非绝热动力学

2013-09--2018-06   中国科学院大学   理学博士
2008-09--2013-07   北京大学   理学学士

   

2022-01~现在, 中国科学院大连化学物理研究所, 研究员
2021-09~2022-01,中国科学院大连化学物理研究所, 副研究员
2018-08~2021-08,约翰霍普金斯大学, 博士后

   

[1] Journal of Chemical Physics. 2024, 第 1 作者  通讯作者  
[2] Guan, Yafu, Xie, Changjian, Guo, Hua, Yarkony, David R. Toward a Unified Analytical Description of Internal Conversion and Intersystem Crossing in the Photodissociation of Thioformaldehyde. I. Diabatic Singlet States. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2023, 第 1 作者  通讯作者  19(18): 6414-6424, http://dx.doi.org/10.1021/acs.jctc.3c00628.
[3] Manni, Giovanni Li, Galvan, Ignacio Fdez, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J, Battaglia, Stefano, Birnoschi, Letitia, BlancoGonzalez, Alejandro, Bokarev, Sergey I, Broer, Ria, Cacciari, Roberto, Calio, Paul B, Carlson, Rebecca K, Couto, Rafael Carvalho, Cerdan, Luis, Chibotaru, Liviu F, Chilton, Nicholas F, Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, CuellarZuquin, Juliana, Daoud, Razan E, Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickael G, De Vico, Luca, Dobrautz, Werner, Dong, Sijia S, Feng, Rulin, Ferre, Nicolas, Filatov Gulak, Michael, Gagliardi, Laura, Garavelli, Marco, Gonzalez, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R, Hermes, Matthew R, Hoyer, Chad E, HuixRotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S, Khamesian, Marjan, King, Daniel S, Kochetov, Vladislav, Krosnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D, Lehtola, Susi, Lepetit, MarieBernadette, Lischka, Hans, Rios, Pablo Lopez, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C D, Montorsi, Francesco, Morchen, Maximilian, Nenov, Artur, Vu Ha Anh Nguyen, Nishimoto, Yoshio, Oakley, Meagan S, Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Quan Manh Phung, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, RocaSanjuan, Daniel, Romig, Thies, Safari, Arta Anushirwan, SanchezMansilla, Aitor, Sand, Andrew M, Schapiro, Igor, Scott, Thais R, SegarraMarti, Javier, Segatta, Francesco, Sergentu, DumitruClaudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K, Straatsma, Tjerk P, Sorensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G, Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voss, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J Patrick, Lindh, Roland. The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2023, 第 40 作者19(20): 6933-6991, http://dx.doi.org/10.1021/acs.jctc.3c00182.
[4] 官亚夫, David R. Yarkony, 张东辉. Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems. JOURNAL OF CHEMICAL PHYSICS[J]. 2022, 第 1 作者157(1): 014110-014110, 
[5] Guan, Yafu, Xie, Changjian, Guo, Hua, Yarkony, David R. Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S0, S1, and T1 States. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2021, 第 1 作者17(7): 4157-4168, http://dx.doi.org/10.1021/acs.jctc.1c00370.
[6] Guan, Yafu, Xie, Changjian, Yarkony, David R, Guo, Hua. High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2021, 第 1 作者23(44): 24962-24983, 
[7] Yin, Zhengxi, Braams, Bastiaan J, Guan, Yafu, Fu, Bina, Zhang, Dong H. A fundamental invariant-neural network representation of quasi-diabatic Hamiltonians for the two lowest states of H-3. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2021, 第 3 作者23(2): 1082-1091, http://dx.doi.org/10.1039/d0cp05047d.
[8] Guan, Yafu, Xie, Changjian, Guo, Hua, Yarkony, David R. Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2020, 第 1 作者124(49): 10132-10142, https://www.webofscience.com/wos/woscc/full-record/WOS:000599586100005.
[9] Guan, Yafu, Guo, Hua, Yarkony, David R. Extending the Representation of Multistate Coupled Potential Energy Surfaces To Include Properties Operators Using Neural Networks: Application to the 1,2(1)A States of Ammonia. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2020, 第 1 作者16(1): 302-313, https://www.webofscience.com/wos/woscc/full-record/WOS:000508474800025.
[10] Hong, Yingyue, Yin, Zhengxi, Guan, Yafu, Zhang, Zhaojun, Fu, Bina, Zhang, Dong H. Exclusive Neural Network Representation of the Quasi-Diabatic Hamiltonians Including Conical Intersections. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2020, 第 3 作者11(18): 7552-7558, http://dx.doi.org/10.1021/acs.jpclett.0c02173.
[11] Guan, Yafu, Yarkony, David R. Accurate Neural Network Representation of the Ab Initio Determined Spin-Orbit Interaction in the Diabatic Representation Including the Effects of Conical Intersections. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2020, 第 1 作者11(5): 1848-1858, https://www.webofscience.com/wos/woscc/full-record/WOS:000518706000036.
[12] Yin, Zhengxi, Guan, Yafu, Fu, Bina, Zhang, Dong H. Two-state diabatic potential energy surfaces of ClH2 based on nonadiabatic couplings with neural networks. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2019, 第 2 作者21(36): 20372-20383, https://www.webofscience.com/wos/woscc/full-record/WOS:000487555400062.
[13] Guan, Yafu, Guo, Hua, Yarkony, David R. Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections. JOURNAL OF CHEMICAL PHYSICS[J]. 2019, 第 1 作者150(21): https://www.webofscience.com/wos/woscc/full-record/WOS:000470725300036.
[14] Guan, Yafu, Zhang, Dong H, Guo, Hua, Yarkony, David R. Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 (2)A ' states of LiFH. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2019, 第 1 作者21(26): 14205-14213, https://www.webofscience.com/wos/woscc/full-record/WOS:000474136100031.
[15] Yuan, Daofu, Guan, Yafu, Chen, Wentao, Zhao, Hailin, Yu, Shengrui, Luo, Chang, Tan, Yuxin, Xie, Ting, Wang, Xingan, Sun, Zhigang, Zhang, Dong H, Yang, Xueming. Observation of the geometric phase effect in the H plus HD -> H-2 + D reaction. SCIENCE[J]. 2018, 第 2 作者362(6420): 1289-+, http://cas-ir.dicp.ac.cn/handle/321008/166410.
[16] Guan, Yafu, Yang, Shuo, Zhang, Dong H. Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2018, 第 1 作者122(12): 3140-3147, http://cas-ir.dicp.ac.cn/handle/321008/169050.
[17] Guan, Yafu, Yang, Shuo, Zhang, Dong H. Construction of reactive potential energy surfaces with Gaussian process regression: active data selection. MOLECULAR PHYSICS[J]. 2018, 第 1 作者116(7-8): 823-834, http://cas-ir.dicp.ac.cn/handle/321008/169062.
[18] He, Shan, Guan, Yafu, Liu, Dong, Xia, Xusheng, Gai, Baodong, Hu, Shu, Guo, Jingwei, Sang, Fengting, Jin, Yuqi. Energy-Transfer Kinetics Driven by Midinfrared Amplified Spontaneous Emission after Two-Photon Excitation from Xe (s(0)) to the Xe (6p1/2(0)) State. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2017, 第 2 作者121(18): 3430-3436, https://www.webofscience.com/wos/woscc/full-record/WOS:000401402800010.
[19] Guan, Yafu, Fu, Bina, Zhang, Dong H. Construction of diabatic energy surfaces for LiFH with artificial neural networks. JOURNAL OF CHEMICAL PHYSICS[J]. 2017, 第 1 作者147(22): http://cas-ir.dicp.ac.cn/handle/321008/168408.