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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.