 | Dr. Jin Wen University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria jin.wen@univie.ac.at +43 1 4277 52769 RID: G-6039-2014 ORCID: 0000-0001-6136-8771 Google Scholar: uIEO-jQAAAAJ |
| Focus Area |
| My research interests focus on the theoretical investigation of photochemical and photophysical processes in organic optoelectronics, such as the singlet fission process in dye-sensitized solar cell and molecular machines. I am investigating the unknown process of rotational processes in molecular motors in solutions as well as on metal surfaces using nonadiabatic molecular dynamics simulations in my Lise-Meitner project. |
| Awards & Prizes |
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| Publications |
Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution J. Phys. Chem. A 127, 9520–9529 , (2023), DOI: 10.1021/acs.jpca.3c05841 36. J. Wen, M. Zhu, L. González Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations Chemistry 4(1), 185-195, (2022), DOI: 10.3390/chemistry4010016 35. L. Mao, Y. Hu, Q. Tu, W.-L. Jiang, X.-L. Zhao, W. Wang, D. Yuan, J. Wen, X. Shi N-Heteroatom Bridged Pillar[n]arenes (submitted), (2020) 34. L. Mao, Y. Hu, Q. Tu, W. Jiang, X. Zhao, W. Wang, D. Yuan, J. Wen, X. Shi Highly efficient synthesis of non-planar macrocycles possessing intriguing self-assembling behaviors and ethene/ethyne capture properties Nat. Commun. 11, 5806, (2020), DOI: 10.1038/s41467-020-19677-x 33. W. Li, W. Wang, X. Wang, M. Li, Y. Ke, R. Yao, J. Wen, G. Yin, B. Jiang, X. Li, P. Yin, H. Yang Daisy Chain Dendrimers: Integrated Mechanically Interlocked Molecules with Stimuli-induced Dimension Modulation Feature J. Am. Chem. Soc. 142, 8473-8482, (2020), DOI: 10.1021/jacs.0c02475 32. X. Hu, H. Wang, C. Faul, J. Wen, Y. Wei, M. Zhu, Y. Liao A crosslinking alkylation strategy to construct nitrogen-enriched tetraphenylmethane-based porous organic polymers as efficient carbon dioxide and iodine adsorbents Chem. Eng. J. 382, 122998, (2020), DOI: 10.1016/j.cej.2019.122998 31. H. Hu, S. Larimian, S. Erattupuzha, J. Wen, A. Baltuška, M. Kitzler, X. Xie Laser-induced dissociative recombination of carbon dioxide Phys. Rev. Research 1, 033152, (2019), DOI: 10.1103/PhysRevResearch.1.033152 H. Hu, S. Larimian, S. Erattupuzha, J. Wen, A. Baltuška, M. Kitzler, X. Xie Electronic States of 2,3-Diamino-1,4-naphthoquinone and its N-Alkylated Derivatives J. Phys. Chem. C 124, 60-69, (2019), DOI: 10.1021/acs.jpcc.9b08955 29. Y. Wu, Y. Xu, Y. Li, P. Lyu, J. Wen, C. Zhang, M. Zhou, Y. Fang, U. Kaiser, Y. Lei Unexpected intercalation-dominated potassium storage in WS2 as a potassium-ion battery anode Nano Res. 12, 2997-3002, (2019), DOI: 10.1007/s12274-019-2543-0 28. X.-Q. Wang, W.-J. Li, W. Wang, J. Wen, Y. Zhang, H. Tan, H.-B. Yang Construction of Type III-C Rotaxane-Branched Dendrimers and Their Anion-Induced Dimension Modulation Feature J. Am. Chem. Soc. 141, 13923-13930, (2019), DOI: 10.1021/jacs.9b06739 27. S. Ye, A. P. Brown, A. C. Stammers, N. H. Thomson, J. Wen, L. Roach, R. J. Bushby, P. L. Coletta, K. Critchley, S. D. Connell, A. F. Markham, R. Brydson, S. D. Evans Sub-Nanometer Thick Gold Nanosheets as Highly-efficient Catalysts Adv. Sci. 6, 1900911, (2019), DOI: 10.1002/advs.201900911 26. J. Kaleta, G. Bastien, J. Wen, M. Draínský, E. Tortorici, I. Císaová, P. D. Beale, C. T. Rogers, J. Michl Bulk Inclusions of Double Pyridazine Molecular Rotors in Hexagonal Tris(o-phenylene)-cyclotriphosphazene J. Org. Chem. 84, 8449-8467, (2019), DOI: 10.1021/acs.joc.9b00553 25. E. A. Buchanan, J. Kaleta, J. Wen, S. H. Lapidus, I. Císaová, Z. Havlas, J. C. Johnson, J. Michl Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans J. Phys. Chem. Lett. 10, 1947-1953, (2019), DOI: 10.1021/acs.jpclett.8b03875 24. J. Wen, B. Han, Z. Havlas, J. Michl An MS-CASPT2 Calculation of the Excited Electronic States of an Axial Difluoroborondipyrromethene (BODIPY) Dimer J. Chem. Theory Comput. 14, 4291-4297, (2018), DOI: 10.1021/acs.jctc.8b00136 23. J. Tarábek, J. Wen, P. I. Dron, L. Pospíšil, J. Michl EPR Spectroscopy of Radical Ions of a 2,3-Diamino-1,4-naphthoquinone Derivative J. Org. Chem. 83, 5474-5479, (2018), DOI: 10.1021/acs.joc.8b00398 22. J. Kaleta, J. Wen, T. F. Magnera, P. I. Dron, C. Zhu, J. Michl Structure of a Monolayer of Molecular Rotors on Aqueous Subphase from Grazing-Incidence X-Ray Diffraction Proc. Natl. Acad. Sci. U.S.A. 115, 9373-9378, (2018), DOI: 10.1073/pnas.1712789115 21. J. Wen, T. Uto, J. Chalupský, D. Casher, G. Raabe, J. Fleischhauer, T. Yanai, H. Tsuji, K. Komatsu, J. Michl Magnetic circular dichroism of an unaromatic planar [8]annulene J. Phys. Org. Chem. 31, e3854, (2018), DOI: 10.1002/poc.3854 20. X.-A. Yuan, J. Wen, D. Zheng, J. Ma Simulations of Absorption Spectra of Conjugated Oligomers: Role of Planar Conformation and Aggregation in Condensed Phase Mol. Phys. 113, 910-926, (2017), DOI: 10.1080/00268976.2017.1402967 19. M. Mašát, J. Wen, Z. Sofer, J. Michl Low-Temperature PM IRRAS of a Monolayer on Au: Spectra of C18D37SH Langmuir 33, 5613-5616, (2017), DOI: 10.1021/acs.langmuir.7b00293 18. J. Kaleta, L. Bednárová, M. Cížková, J. Wen, E. Kaletová, J. Michl IR Spectra of n-Bu4M (M = Si, Ge, Sn, Pb), n-BuAuPPh3-d15, and "n-Bu" on a Gold Surface J. Phys. Chem. A 121, 4619-4625, (2017), DOI: 10.1021/acs.jpca.7b03404 17. W. Li, Q. Peng, H. Ma, J. Wen, J. Ma, L. A. Peteanu, Z. Shuai Theoretical Investigations on the Roles of Intramolecular Structure Distortion versus Irregular Intermolecular Packing in Optical Spectra of 6T Nanoparticles Chem. Mater. 29, 2513-2520, (2017), DOI: 10.1021/acs.chemmater.6b04210 16. P. I. Dron, K. Zhao, J. Kaleta, Y. Q. Shen, J. Wen, R. K. Shoemaker, C. T. Rogers, J. Michl Bulk Inclusions of Pyridazine-Based Dipolar Molecular Rotors in Tris(o-phenylene) cyclotriphosphazene Adv. Funct. Mater. 26, 5718-5732, (2016), DOI: 10.1002/adfm.201600437 15. J. Schrauben, A. Akdag, J. Wen, Z. Havlas, A. J. Nozik, J. C. Johnson, J. Michl Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran J. Phys. Chem. A 120, 3473-3483, (2016), DOI: 10.1021/acs.jpca.6b00826 14. J. Wen, W. Li, S. Chen, J. Ma Simulations of Molecular Self-Assembled Monolayers on Surfaces: Packing Structures, Formation Process and Functions Tuned by Intermolecular and Interfacial Interactions Phys. Chem. Chem. Phys. 18, 22757-22771, (2016), DOI: 10.1039/C6CP01049K 13. C. C. Givelet, P. I. Dron, J. Wen, T. F. Magnera, M. Zamadar, K. Šafárová, H. Fujiwara, N. Clark, R. Zboril, J. Michl Challenges in the Structure Determination of Self-Assembled Metallacages. What Do Cage Cavities Contain, Solvent or Internal Vapor Bubbles? J. Am. Chem. Soc. 138, 6676-6687, (2016), DOI: 10.1021/jacs.5b12050 12. A. Wahab, J. Kaleta, J. Wen, M. Valášek, M. Polášek, J. Michl, J. Ludvík Electrochemical Oxidation of Carborane Anions [1-X-12-I-CB11Me10-] Anions: Formation of Borenium Ylides [12-Dehydro-1-X-CB11Me10] and Iodonium Ylide Anions [{12-(1-X-CB11Me10-)}2I+] 24 , 12815-12821, (2015), DOI: 10.1021/acs.inorgchem.6b02128 11. J. Wen, Z. Havlas, J. Michl Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission J. Am. Chem. Soc. 137, 165-172, (2014), DOI: 10.1021/ja5070476 10. J. Y. Hong, S. K. Jeon, J. Kim, D. Devi, K. Chacon-Madrid, W. Lee, S. Koo, J. Wildeman, M. Sfeir, L. Peteanu, J. Wen, J. Ma The Effects of Side-Chain-Induced Disorder on the Emission Spectra and Quantum Yields of Oligothiophene Nano-Aggregates: A Combined Experimental and MD-TDDFT Study J. Phys. Chem. A 118, 10464-10473, (2014), DOI: 10.1021/jp504254a 9. Z. Q. Tian, J. Wen, J. Ma Dynamic Simulations of Stimuli-Responsive Switching of Azobenzene Derivatives in Self-Assembled Monolayers: Reactive Rotation Potential and Switching Functions Mol. Simulat. 41, 28-42, (2014), DOI: 10.1080/08927022.2014.918974 8. J. Wen, Z. Q. Tian, J. Ma Light and Electric Field Induced Switching of Thiolated Azobenzene Self-Assembled Monolayer J. Phys. Chem. C 117, 19934-19944, (2013), DOI: 10.1021/jp404434r 7. Z. Q. Tian, J. Wen, J. Ma Reactive Molecular Dynamics Simulations of Switching Processes of Azobenzene-Based Monolayer on Surface J. Chem. Phys. 139, 014706, (2013), DOI: 10.1063/1.4812379 6. X. Y. Wang, S. Chen, J. Wen, J. Ma Exploring the Possibility of Noncovalently Surface Bound Molecular Quantum-Dot Cellular Automata: Theoretical Simulations of Deposition of Double-Cage Fluorinated Fullerenes on Ag(100) Surface J. Phys. Chem. C 117, 1308-1314, (2013), DOI: 10.1021/jp306903w 5. J. Wen, J. Ma Modulating Morphology of Thiol-Based Monolayers in Honeycomb Hydrogen-Bonded Nanoporous Templates on the Au(111) Surface: Simulations with the Modified Force Field J. Phys. Chem. C 116, 8523-8534, (2012), DOI: 10.1021/jp211206n 4. J. Wen, J. Ma Oligothiophene Template Effects on Packings and Orientations of C60 Molecules on Ag(111) Surface 8 , 5595-5602, (2010), DOI: 10.1021/la903869g 3. J. Wen, J. Ma The Role of Substrate in Packing Structures of Sexithiophenes on Ag(111) Surface: Molecular Dynamics Simulations and Quantum Chemical Calculations J. Theor. Comput. Chem. 8, 677-690, (2009), DOI: 10.1142/S0219633609005003 2. G. Zhang, J. Ma, J. Wen Interchain Impacts on Electronic Structures of Heterocyclic Oligomers and Polymers Containing Group 14, 15, and 16 Heteroatoms: Quantum Chemical Calculations in Combination with Molecular Dynamics Simulations J. Phys. Chem. B 111, 11670-11679, (2007), DOI: 10.1021/jp074784f |