Xu, Yunjie - University of Alberta - Department of Chemistry

个人简介

EMPLOYMENT Tier I (Senior) CRC in Chirality and Chirality Recognition, 2011- Department of Chemistry, University of Alberta, Canada Professor, (2010-), Associate Professor (2008-2010), Assistant Professor (2003-2008) Department of Chemistry, University of Alberta, Canada Research Associate, Lecturer, Postdoctoral Fellow (1996-2003) Department of Chemistry, University of Alberta, Canada Research Associate (1993-1996) National Research Council of Canada, Ontario, Canada AWARDS & HONOURS 2022 The Plenary Roger Miller Lecturer (Waterloo Chemical Physics Symposium) 2020 Philip J. Stephens Award (International Conference on Vibrational Optical Activity) 2019 Gerhard Herzberg Award (Canadian Society for Analytical Sciences and Spectroscopy) 2018 Elected to the fellowship of the Royal Society of Canada, Academy of Science 2018 Tier I (Senior) Canada Research Chair in Chirality and Chirality Recognition 2016 Clara Benson Award, Canadian Society for Chemistry 2015 Named International Mercator Fellow, Physics Department, University of Freiburg, Germany 2014 International Dr. Barbara Mez-Starck Prize 2014 John R. Evans Leaders Fund, Canada Foundation for Innovation 2013 NSERC Discovery Accelerator Supplements (DAS) grantee 2011 Tier I (Senior) Canada Research Chair in Chirality and Chirality Recognition> 2007 Smiths Detection Spectroscopy Award 2007 Petro-Canada Young Innovator Award 2006 Alberta Ingenuity New Faculty Extension Award 2004 Alberta Ingenuity New Faculty Award 2003 NSERC University Faculty Award 2003 New Opportunity, Canada Foundation for Innovation 1997-1999 Izaak Walton Killam Postdoctoral Fellowship 1996-1998 NSERC Postdoctoral Fellowship 1993-1995 National Research Council Research Associateship 1990-1993 University Graduate Fellowship (UBC)

研究领域

Our research centres on chirality and chiral recognition. Specifically, we are interested in (i) quantifying how intermolecular forces come together in a stereo-specific way to enable a chiral molecule to recognize and to discriminate one enantiomer from the other, (ii) determining the conformation and absolute configuration of chiral molecules, and (iii) probing and modelling solvent effects in chiroptical measurements. We design and construct our own highly specialized instruments such as cw cavity ring down and cavity enhanced absorption spectrometers based on lead salt diode lasers and quantum cascade lasers, and a rapid scanning direct absorption spectrometer with an astigmatic multi-path cell. We also utilize advance analytical instruments such as a Fourier transform vibrational circular dichroism spectrometer to develop new strategies to investigate chiral phenomena in solution and in thin films. The following is a list of current projects: High resolution spectroscopic and ab initio studies of chiral recognition (a) Jet cooled vibrational and rotational spectroscopic characterization of chiral recognition (b) ab initio studies of chiral discrimination landscapes (c) Spectroscopic instrument developments based on lead salt diode lasers and quantum cascade lasers: Mid-infrared cavity ring down and cavity enhanced spectroscopy Rapid scan infrared spectrometer The following is a list of current projects: High resolution spectroscopic and ab initio studies of chiral recognition (a) Jet cooled vibrational and rotational spectroscopic characterization of chiral recognition (b) ab initio studies of chiral discrimination landscapes (c) Spectroscopic instrument developments based on lead salt diode lasers and quantum cascade lasers: Mid-infrared cavity ring down and cavity enhanced spectroscopy Rapid scan infrared spectrometer Vibrational circular dichroism spectroscopy of chiral molecules in solution and in thin film (a) VCD and DFT investigations of solvent effects (b) Absolute configurations of carbohydrates (c) Molecular dynamics simulations of chiroptical measurements in solution (d) Matrix isolation VCD spectroscopy

近期论文

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M. D. Marshall*, H. O. Leung, S. R. Domingos, A. Krin, M. Schnell, N. A. Seifert, Y. Xu, W. Jäger, Examining the gas-phase homodimers of 3,3,3-trifluoro-1,2-epoxypropane using quantum chemistry and microwave spectroscopy. Phys. Chem. Phys. Chem. 2022, 24, 28495-28505. C. D. Carlson, A. S. Hazrah, D. Mason, Q. Yang, N. A. Seifert, Y. Xu*, Alternating 1-phenyl-2,2,2-trifluroethanol conformation landscape with the addition of one water: conformations and large amplitude motions. J. Phys. Chem. A 2022, 126, 7250-7260. Y. Yang, X. Sun, M. R. Poopari, C. Jian, H. Zeng*, T. Tang*, Y. Xu*, Chirality discrimination at binary organic/water interfaces by interfacial tension measurements and MD simulations. ChemPhysChem 2022, published, doi.org/10.1002/cphc.202200608. J. Ma, A. Insausti, A. N. Mort, Y. Xu*, Rotation-tunneling spectra and barriers of isotopologues of 2,2,2-trifluoroethanol and 2,2,3,3,3-pentafluoropropanol. J. Mol. Spectrosc. 2022, 388, 111687/1-6. (Special issue “Spectroscopic Investigation of Molecular Structures and/or Spectroscopy with Undergraduates.”) B. Wu, N. A. Seifert, S. Oswald, W. Jäger, Y. Xu*, Rotational Spectroscopy of the 2,2,3,3,3-Pentafluoropropanol···water complex: conformations and large amplitude motions. ChemPhysChem 2022, publsihed, doi.org/10.1002/cphc.202200348. B. Wu, N. A. Seifert, A. Insausti, J. Ma, S. Oswald, W. Jäger, Y. Xu*, 2,2,3,3,3-pentafluoro-1-propanol and its dimer: structural diversity, conformational conversion, and tunneling motion. Phys. Chem. Chem. Phys. 2022, 24, 14975-14984. Q. Yang, C. D. Carlson, W. Jäger, Y. Xu*, Conformational landscape of the hydrogen-bonded 1-phenyl-2,2,2-trilfuoroethanol···1,4-dioxane complex: dispersion interactions and conformational conversion. J. Phys. Chem. A 2022, 126, 2942-2949. A. Insausti, J. Ma, Q. Yang, F. Xie, Y. Xu*, Rotational spectroscopy of 2-furoic acid and its dimer: conformational distribution and double proton tunneling. ChemPhysChem. 2022, published, doi.org/10.1002/cphc.202200176. G. Li, M. Alshalalfeh, J. Kapitán, P. Bour, Y. Xu*, Electronic circular dichroism-circularly polarized Raman (eCP-Raman): a new form of chiral Raman spectroscopy. Eur. J. Chem. 2022, published, doi.org/10.1002/chem.202104302. H. Wang, M. Heger, M. H. Al-Jabiri, Y. Xu, Vibrational spectroscopy of homo- and heterochiral amino acid dimers: conformational landscapes. Molecules, 2022, 27, 38/1-19. https://doi.org/10.3390/molecules27010038. B. Wu, A. S. Hazrah, N. A. Seifert, S. Oswald, W. Jäger, Y. Xu*, Higher-energy hexafluoroisopropanol···water isomer and its large amplitude motions: rotational spectra and DFT calculations. J. Phys. Chem. A, 2021, 125, 10401-10409. G. Li, M. Alshalalfeh, Y. Yang, J. R. Cheeseman, P. Bour*, Y. Xu*, Can one measure resonance Raman optical activity? Angew. Chem. Int. Ed. 2021, 60, 22004-22009; Angew. Chem. 2021, 133, 22175-22180. S. Izadnia, A. C. LaForge, F. Stienkemeier*, J. R. Cheeseman, J. Bloino, J. Cheramy, W. Jäger,Y. Xu*, Unusual binary aggregates of perylene bisimide revealed by their electronic transitions in helium nanodroplets and DFT calculations. Phys. Chem. Chem. Phys. 2021, 23, 13862-13872. B. Wu, N. A. Seifert, S. Oswald, W. Jäger, Y. Xu*, Rotational spectrum and molecular structures of the binary aggregates of 1,1,1,3,3,3-hexafluoro-2-propanol with Ne and Ar. J. Phys. Chem. A 2021, 125, 5355-5364. Y. Yang, J. Cheramy, Y. Xu*, Matrix Isolation-vibrational circular dichroism spectroscopic study of conformations and non-covalent interactions of tetrahydro-2-furoic acid. ChemPhysChem, 2021, 22, 1336-1343. Fan Xie, Sethupathy Mahendiran, Nathan A. Seifert, Yunjie Xu*, Modifying conformational distribution of chiral tetrahydro-2-furoic acid through its interaction with water: a rotational spectroscopic and theoretical investigation, Phys. Chem. Chem. Phys. 2021, 23, 3820-3825. Fan Xie, Nathan A. Seifert, Arsh S. Hazrah, Wolfgang Jäger, Yunjie Xu*, “Conformational Landscape, Chirality Recognition and Chiral Analyses: Rotational Spectroscopy of Tetrahydro-2-Furoic Acid···Propylene Oxide Conformers”, ChemPhysChem 2021, 22, 455-460. Qian Yang, Fan Xie, Tao Lu, Nina Bui, Wolfgang Jäger, Yunjie Xu*, “Hydrogen bonding interactions in the 1,1,1,3,3,3-hexafluoro-2-propanol···1,4-dioxane complex: Rotational spectroscopy and density functional theory calculations”, J. Mol. Spectrosc. 2021, 376, 111408/1-6. Tao Wu, Guojie Li, Josef Kapitán*, Jirí Kessler, Yunjie Xu* and Petr Bour*, “Two Spectroscopies in One: Interference of Circular Dichroism and Raman Optical Activity”, Angew. Chem. Int. Ed. 2020, 59, 21895-21898. DOI:10.1002/anie.202011146. Bowei Wu, Fan Xie, Yunjie Xu*, “The Pyrrole-Water Complex: Multidimensional Large Amplitude Dynamics and Rotational Spectra of its 13C Isotopologues”, J. Mol. Spectrosc. 2020, 374, 111381/1-8. Javix Thomas, Isabel Peña*, Colton Carlson, Yisi Yang, Wolfgang Jäger, Yunjie Xu*, “Structural and Dynamical Features of the 2,2,2-Trifluoroethanol···Ammonia Complex”, Phys. Chem. Chem. Phys., 2020, 22, 23019-23027. 2020 PCCP Hot Paper. Fan Xie, Marco Fusè, Arsh S. Hazrah, Wolfgang Jäger, Vincenzo Barone*, Yunjie Xu*, "Discovering the elusive global minimum in a ternary chiral cluster: rotational spectra of propylene oxide trimer”, Angew. Chem. Int. Ed. 2020, 59, 22427-22430. DOI:10.1002/anie.202010055. Hot Paper. Fan Xie, Nathan A. Seifert, Wolfgang Jäger, Yunjie Xu*, "Conformational Panorama and Chirality Controlled Structure-Energy Relationship in a Chiral Carboxylic Acid Dimer”, Angew. Chem. Int. Ed. 2020, 59, 15703-15710; Angew. Chem. 2020, 132,15833-15840. DOI:10.1002/anie.202005685.Hot Paper. Tao Lu, Fan Xie, Nathan A. Seifert, Wolfgang Jäger, Yunjie Xu*, "Conformational landscape and intricate conformational relaxation paths of 4,4,4-trifluoro-1-butanol: Rotational spectroscopy and quantum chemical calculations”, J. Mol. Struct. 2020, 1217, 128359/1-12. Guojie Li, J. Kessler, Joseph Cheramy, Tao Wu, Mohammad Reza Poopari, Petr Bour*, Yunjie Xu*, "Transfer and amplification of chirality within the “Ring of Fire” observed in resonance Raman optical activity experiments”, Angew. Chem. Int. Ed. 2019, 58, 16495-16498; Angew. Chem. 2019, 131, 16647-16650.DOI:10.1002/anie.201909603.Hot Paper. Alberto Macario, Susana Blanco*, Javix Thomas, Yunjie Xu, Juan Carlos Lo´pez*, “Conformational landscape of m-anisic acid and its complexes with formic acid”, J. Phys. Chem. A 2019, 123, 6772-6780. Fan Xie, Nathan A. Seifert, Matthias Heger, Javix Thomas, Wolfgang Jäger, Yunjie Xu*, “The rich conformational landscape of perillyl alcohol revealed by broadband rotational spectroscopy and theoretical modelling”, Phys. Chem. Chem. Phys. 2019, 21, 15408-15416. 2019 Hot PCCP Article. Alberto Macario, Susana Blanco*, Javix Thomas, Yunjie Xu, Juan Carlos Lopez*, “Competition between intra- and intermolecular hydrogen bonding: o-anisic acid···formic acid heterodimer”, Eur. J. Chem. 2019, 25, 12325-12331. Hot Paper, Cover Feature. Sönke Oswald, Nathan A. Seifert, Fabian Bohle, Maxim Gawrilow, Stefan Grimme, Wolfgang Jäger, Yunjie Xu*, and Martin A. Suhm*, "The chiral trimer and a metastable chiral dimer of achiral hexafluoroisopropanol: a multi-messenger study", Angew. Chem. Int. Ed. 2019, 58, 5080-5084; Angew. Chem. 2019, 131, 5134-5138. Angelo S. Perera, Joseph Cheramy, M. Reza Poopari, Yunjie Xu*, “Aggregation of lactic acid in cold rare-gas matrices and the link to solution: a matrix isolation-vibrational circular dichroism study”, Phys. Chem. Chem. Phys. 2019, 21, 3574-3584. Nathan. A. Seifert, Javix Thomas, Wolfgang Jäger, Yunjie Xu*, “Rotational spectra and theoretical study of tetramers and trimers of 2-fluoroethanol: dramatic intermolecular compensation for intramolecular instability”, Phys. Chem. Chem. Phys. 2018, 20, 27630-27637. Fan Xie, Xiaoqian Ng, Nathan A. Seifert, Javix Thomas, Wolfgang Jäger, Yunjie Xu*, “Rotational spectroscopy of chiral tetrahydro-2-furoic acid: conformational landscape, conversion, and abundances”, J. Chem. Phys. 2018, 149, 224306/1-10. Editor’s Pick. Javix Thomas, Michael J. Carrillo, Agapito Serrato III, Fan Xie, Wolfgang Jäger*, Yunjie Xu*, Wei Lin*, “Microwave spectrum of the complex of 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid and formic acid”, Mol. Phys. 2019, 117, 1193-1199.