|Modeling and Simulation-II
|Group Leader |
lanzg (AT) qibebt.ac.cn
Prof., Dr. LAN Zhenggang
2011.05 - now: Professor in Qingdao Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao, China More...
2009.07 - 2011.04: Research Scientist, Max-Planck-Institute fuer Kohlenforschung, Muelheim, Germany
2008.03 - 2009.06: Postdoc Fellow in Max-Planck-Institute fuer Kohlenforschung, Muelheim, Germany
2007.06 - 2008.02: Postdoc in Technical University of Munich, Germany
2003.08 - 2007.05: Ph.D in Technical University of Munich, Germany. Excellent Ph.D Thesis, Sum Cum Laude
2000.09 - 2003.07: MS In Institute of Chemistry, Chinese Academy of Sciences, Beijing, China
1995.09 - 2000.07: BS in University of Science and Technology of China
|Group Members |
Assistant Prof.: Jun Wang, Likai Du
Postdoctoral fellows: Yanfang Liu, Yu Xie
PhD/Master students: Xuhui Zhuang, Jing Huang, Jie Zheng, Deping Hu
|Research Focus |
Photoinduced reactions play essential roles in solar energy conversions. After photo-absorptions, molecular systems can experience a series of complex reactions on electronically excited states, such as nonadiabatic transitions, vibrational relaxations, electron transfers and energy transfers. Our task is to understand various aspects of excited-state phenomena within the framework of theoretical and computational chemistry. We wish to develop theoretical methods and codes to understand physical mechanism of photoinduced reactions in the gas phase and in condensed phases, particularly key reactions relevant to solar energy conversions (photovaltaics or photosynthesis).
|Research Activities |
Excited-state character analysis
The performance of organic photovoltaic systems is highly dependent on their electronically excited states formed by photoabsorption. Due to their highly conjugated geometries, excited-state wavefunctions generally display very complex characters, particular with strong mixing of local Frenkel excitations and charge-separated excitations. The theoretical method based on transition density has been employed to understand the electronic characters of excited states of photo-harvesting systems, such as dendrimers and PCPDTBT oligomers.
In solar energy conversions (photosynthesis or photovoltaics), many excited-state processes, such as electron transfers, energy transfers, internal conversions, intersystem crossings, et. al., involve electronic transitions between different electronic states. We have developed the on-the-fly trajectory surface-hopping approaches to simulate excited-state dynamics of polyatomic systems at all-atomic level with full dimensionality. The code developed by our own group has applied to study several photoinduced process in organic dendrimers and also biomoleculars, such as phytochromobilin.
Cooperative International Organizations
Max-Planck-Institut fuer Kohlenforschung, Germany.
Technical University of Munich, Germany.
Institute of Physics, Polish Academy of Science, Poland.
Hebrew University of Jerusalem, Israel.
|Selected Publications |
- L. Qiu, X. Zhuang, N. Zhao, X. Wang, Z. An, Z. Lan, X. Wan, Benzo[f]benzo[5,6]indolo[3,2-b]indole: a Stable Unsubstituted 4n-Electron Acene with an Antiaromatic 1,4-Diazapentalene Core, ChemComm, DOI: 10.1039/C3CC49418G (2014)
- S. Dong, S. Wang, J. Guan, S. Li, Z. Lan, C. Chen, C. Shang, L. Zhang, X. Wang, L. Gu, G. Cui, L. Chen, Insight into Enhanced Cycling Performance of LiO2 Batteries Based on Binary CoSe2/CoO Nanocomposite Electrodes, J. Phys. Chem. Lett. 5, 615-621 (2014).
- Xuhui Zhuang, Jun Wang, Zhenggang Lan, Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model, J. Phys. Chem. B, 117, 15976-15986 (2013).
- D. Shemesh, Z. Lan, R. B. Gerber, Dynamics of Triplet-State Photochemistry of Pentanal: Mechanisms of Norrish I, Norrish II, and H Abstraction Reactions, J. Phys. Chem. A, accepted.
- J. Guan, X. Chen, G. Peng, X. Wang, Q. Cao, Z. Lan, X. Mu, Role of ReOx in Re‐modified Rh/ZrO2 and Ir/ZrO2 catalysts in glycerol hydrogenolysis: Insights from first‐principles study, Chin. J. Catal., 34, 1656–1666 (2013) doi: 10.1016/S1872‐2067(12)60626‐3.
- X. Zhuang, J. Wang, Z. Lan, Photoinduced Nonadiabatic Decay and Dissociation Dynamics of Dimethylnitramine, J. Phys. Chem. A, 117, 4785-4793 (2013).
- X. Guo, Z. Lan and Z. Cao, Ab Initio Insight Into Ultrafast Nonadiabatic Decay of Hypoxanthine: keto-N7H and keto-N9H Tautomers, Phys. Chem. Chem. Phys., 15, 10777-10782 (2013).
- Ning Wang, Xichang Bao, Chunpeng Yang, Jun Wang, Han Young Woo, Zhenggang Lan, Weichao Chen, Renqiang Yang,Design and synthesis of indole-substituted fullerene derivatives with different side groups for organic photovoltaic devices, Organic Electronics, Volume 14, Issue 2, February 2013, Pages 682-692, ISSN 1566-1199.
- F. Jiang, J. Wang, J. Li, N. Wang, X. Bao, T. Wang, Y. Yang, Z. Lan, and R. Yang, Supramolecular Assemblies with Symmetrical Octahedral Structures – Synthesis, Characterization, and Electrochemical Properties. Eur. J. Inorg. Chem., 2013: 375–380. doi: 10.1002/ejic.201200923
- W. Zhang, Z. Lan, Z. Sun, K. J. Gaffney, Resolving Photo-induced Twisted Intramolecular Charge Transfer with Vibrational Anisotropy and TDDFT, J. Phys. Chem. B,116, 11527–11536 (2012). [link]
- Kuan-Wei Wu, Po-Chin Chen, Jun Wang,Ying-Chieh Sun，Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation, J Comput Aided Mol Des., 26, 1159-1169, (2012). [link]
- S. Wang, S. Dong, J. Wang, L. Zhang, P. Han, C. Zhang, X. Wang, K .Zhang, Z. Lan, G. Cui, Oxygen-enriched carbon material for 1 catalyzing oxygen reduction towards hybrid electrolyte Li-air battery, Journal of Materials Chemistry. J. Mater. Chem., 22, 21051-21056, (2012). [link]
- Q. Sun, Z. Li, Z. Lan, C. Pisterer, M. Doerr, S. Fischer, S. C. Smith and W. Thiel,Isomerization Mechanism of the HcRed Fluorescent Protein Chromophore., Phys. Chem. Chem. Phys., 14, 11413-11424 (2012). [link]
- Fei Jiang, Ning Wang, Zhengkun Du, Jun Wang, Zhenggang Lan, and Renqiang Yang, Thiophene-Coated Functionalized M12L24 Spheres: Synthesis, Characterization, and Electrochemical Properties., Chemistry-An Asian Journal, 7, 2230-2234 (2012).[link]
- Z. Lan, J. Shao, Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules. Chem. Prog. (In Chinese),24, 1105-1119 (2012). [link]
- T. S. Venkatesan, S. G. Ramesh, Z. Lan, and W. Domcke, Theoretical analysis of photoinduced H-atom elimination in thiophenol.J. Chem. Phys., 136, 174312 (2012). [link]
- B. Heggen, Z. Lan, and W. Thiel, Nonadiabatic decay dynamcis of 9H-Guanine in aqueous solutions. Phys. Chem. Chem. Phys., 14 , 8137-8146 (2012). [link]
- Z. Lan, S. Nonell, M. Barbatti, Theoretical characterization of absorption and emission spectra of an asymmetric porphycene. J. Phys. Chem. A., 116, 3366-3376 (2012). [link]
- Z. Lan, Y. Lu, O. Weingart and W. Thiel, Nonadiabatic decay dynamics of a Benzylidene Malononitrile.J. Phys. Chem. A., 6, 1510-1518 (2012). [link]
- You Lu, Z. Lan, and W. Thiel, Monomeric adenine decay dynamics influenced by the DNA environment.J. Comput. Chem., 33, 1225-1235 (2012). [link]
- G. Cui Z. Lan, and W. Thiel, Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore.J. Am. Chem. Soc., 3, 1662-1672 (2012). [link]
- Mario Barbatti, Zhenggang Lan, Rachel Crespo-Otero, Jaroslaw J. SzymczaK, Hans Lischka, and Walter Thiel, Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine. J. Chem. Phys.137, 22A503 (2012) [link]
- E. Fabiano, Z. Lan, Y. Lu and W. Thiel, Nonadiabatic trajectory calculations with ab initio and semiempirical methods, in Book "Conical Intersections II ", edited by D. R. Yarkony, H. Koeppel, W. Domcke, World Scientic, Singapore, 2011
- A. Kazaryan Z. Lan, L. Schaefer, W. Thiel and M. Filatov, Surface Hopping Excited-state Dynamics Study of the Photoisomerization of a light-drivenfluorene molecular rotary. J. Chem. Theo. Compt., 7, 2189-2199 (2011). [link]
- O. Weingart, Z. Lan, A. Koslowski, and W. Thiel, Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics.J. Phys. Chem. Lett., 2, 1506-1509 (2011). [link]
- You Lu, Z. Lan, and W. Thiel, Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNAStrands.Angewandte Chemie International Edition, 50, 6864-6867, (2011). [link]
- Z. Lan, You Lu, E. Fabiano and W. Thiel, QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution.ChemPhysChem, 12, 1989-1998, (2011). [link]
- B. Chmura, Z. Lan, M. F. Rode and A. L. Sobolewski, Photochemistry of the water dimer: time-dependent quantum wave-packet description ofthe dynamics at the S1-S0 conical intersection.J . Chem. Phys. 131, 134307 (13 pages) (2009). [link]
- Z. Lan, E. Fabiano and W. Thiel, Photoinduced nonadiabatic dynamics of 9H-guanine.ChemPhysChem. 10, 1225-1229 (2009). [link]
- Z. Lan, E. Fabiano and W. Thiel, Photoinduced nonadiabatic dynamics of pyrimidine nucleobases: on-the-y surface-hoppingstudy with semiempirical methods.J. Phys. Chem. B 113, 3548-3555 (2009). [link]
- O. P. J. Vieuxmaire, Z. Lan, Andrzej L. Sobolewski and W. Domcke, Ab initio characterization of the conical intersections involved in the photochemistry ofphenol.J. Chem. Phys. 129, 224307 (10 pages) (2008). [link]
- Z. Lan, L. M. Frutos, A. L. Sobolewski and W. Domcke, Photochemistry of hydrogen-bonded aromatic pairs: quantum dynamical calculations forthe pyrrole-pyridine complex.Proc. Nat. Acad. Sci. 105, 12707-12712 (2008). [link]
- Z. Lan, and W. Domcke, Role of vibrational energy relaxation in the photoinduced nonadiabatic dynamics of pyrroleat the npi*--S0 conical intersection.Special Issue of Chemical Physics. 350, 125-138 (2008). [link]
- Z. Lan, A. Dupays, V. Vallet, S. Mahapatra and W. Domcke, Photoinduced multi-mode quantum dynamics of pyrrole at the npi*--S0conical intersection.Special Issue of J. Photochem. Photobio. A. Chemistry. 190, 177-189 (2007). [link]
- W. C. Chung, Z. Lan, Y. Ohtsuki, N. Shimakura, W. Domcke and Y. Fujimura, Conical intersections involving the dissociative 1state in 9H-adenine: a quantum chemical ab initio study.Phys. Chem. Chem. Phys. 9, 2075-2084 (2007). [link]
- Y. Ohtsuki, M. Abe, Y Fujimura, Z. Lan and W. Domcke, Optimal Control of Nonadiabatic Photochemical Processes Induced by Conical Intersections.on Page 56-60 in Book "Coherent Control of Molecules", edited by B. Lasorne and G. Worth, Published by Collaborative Computational description Project of Molecular Quantum Dynamics(CCP6, Daresbury, UK), 2006
- A. Motzke, Z. Lan, C. Woywod, and W. Domcke, Simulation of the photodetachment spectrum of the pyrrolide anion.Special Issue of Chem. Phys. 329, 50-64 (2006). [link]
- M. Abe, Y. Ohtsuki, Y. Fujimura, Z. Lan and W. Domcke, Geometric phase eects in the coherent control of the branching ratio of photodissociation products of phenol.J. Chem. Phys. 124, 224316 (7 pages) (2006). [link]
- V. Vallet, Z. Lan, S. Mahapatra, A. L. Sobolewski and W. Domcke, Photochemistry of pyrrole: time-dependent quantum wave-packet description of the dynamics at the npi*--S0 conical intersections.J. Chem. Phys. 123, 144307 (15 pages) (2006). [link]
- Z. Lan, V. Vallet, A. L. Sobolewski, S. Mahapatra and W. Domcke,Time-dependent quantum wave-packet description of the npi*photochemistry of Phenol.J. Chem. Phys. 122, 224315 (13 pages) (2005). [link]
- W. Domcke, A. L. Sobolewski, V. Vallet, Z. Lan and S. Mahapatra,Conical intersection and Photostability of Aromatic Biomolecules.on Page 4-14 in Book "Quantum Dynamics at Conical Intersections", edited by S. Althorpe and G. Worth, Published by Collaborative Computational Project of Molecular Quantum Dynamics (CCP6, Daresbury, UK), 2004.
- V. Vallet, Z. Lan, S. Mahapatra, A. L. Sobolewski and W. Domcke,Time-dependent quantum wave-packet description of the npi*photochemistry of pyrrole.Faraday Discuss. 127, 283-293 (2004). [link]