Staff information

PNNL Publications

2025

• Baxter E.T., W. Cao, D. Zhang, R.C. Shiery, M. Nguyen, V. Prabhakaran, and X. Wang, et al. 2025. "Influence of Counterion Substitution on the Properties of Imidazolium-Based Ionic Liquid Clusters." The Journal of Chemical Physics 162, no. 5:Art. No. 054308. PNNL-SA-206379. doi:10.1063/5.0251314
• Jiang Y., W. Cao, X. Gao, J. Zeng, H. Cao, S. Zhu, and W. Wang, et al. 2025. "From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes." Journal of Physical Chemistry A 129, no. 28:6374-6384. PNNL-SA-213371. doi:10.1021/acs.jpca.5c03415

2024

• Cao W., and X. Wang. 2024. "Organic Molecules Mimic Alkali Metals Enabling Spontaneous Harpoon Reactions with Halogens." Chemistry - A European Journal 30, no. 20:Art. No. e202400038. PNNL-SA-193929. doi:10.1002/chem.202400038
• Cao W., and X. Wang. 2024. "Spin-orbit coupling in molecular complexes beyond the van der Waals regime: Key factors for further splitting of the 2P3/2 ground state." Chinese Journal of Chemical Physics 37, no. 3:295 - 302. PNNL-SA-191815. doi:10.1063/1674-0068/cjcp2310102
• Cao W., J. Warneke, and X. Wang. 2024. "Probing the Electronic Structure of [B10H10]2- Dianion Encapsulated by an Octamethylcalix[4]pyrrole Molecule." Journal of Physical Chemistry A 128, no. 17:3361-3369. PNNL-SA-195744. doi:10.1021/acs.jpca.4c01736
• Cao W., X. Wang, and S.R. Kass. 2024. "Anion-Cation-Anion Ion Triplet Characterization by Computation and Photoelectron Spectroscopy." Journal of Organic Chemistry 89, no. 24:18487-18492. PNNL-SA-204787. doi:10.1021/acs.joc.4c02392
• Cao W., Z. Hu, H. Sun, and X. Wang. 2024. "Photoelectron Spectroscopy and Computational Study on Microsolvated [B10H10]2- Clusters and Comparisons to their [B12H12]2- Analogues." Journal of Physical Chemistry A 128, no. 33:6981-6988. PNNL-SA-200783. doi:10.1021/acs.jpca.4c04772
• JIang Y., W. Cao, Z. Hu, Z. Yue, C. Bai, R. Li, and Z. Liu, et al. 2024. "A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations." Journal of Chemical Physics 161, no. 5:Art No. 54311. PNNL-SA-200285. doi:10.1063/5.0218918
• Peng X., W. Cao, Z. Hu, Y. Yang, Z. Sun, X. Wang, and H. Sun. 2024. "Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding." Journal of Chemical Physics 160, no. 5:Art. No. 054308. PNNL-SA-192497. doi:10.1063/5.0186614
• Tan S., D. Zhang, Y. Chen, B.A. Helfrecht, E.T. Baxter, W. Cao, and X. Wang, et al. 2024. "Complexation of heavy metal cations with imidazolium ionic liquids lowers their reduction energy: implications for electrochemical separations." Green Chemistry 26, no. 3:1566-1576. PNNL-SA-193331. doi:10.1039/D3GC03713D
• Yang F., G. Kalandia, M. Moors, J. Lorenz, M. Rohdenburg, X. Wang, and W. Cao, et al. 2024. "Ligand Substituent Effects on the Electronic Properties of Lindqvist-Type Polyoxometalate Multi-Level-Switches in the Gas Phase, Solution and on Surfaces." Advanced Materials Interfaces 11, no. 33:Art. No. 2400411. PNNL-SA-196524. doi:10.1002/admi.202400411

2023

• Cao W., H. Wen, S.S. Xantheas, and X. Wang. 2023. "The primary gas phase hydration shell of hydroxide." Science Advances 9, no. 12:Art. No. eadf4309. PNNL-SA-181970. doi:10.1126/sciadv.adf4309
• Cao W., Q. Yuan, H. Zhang, X. Zhou, S.R. Kass, and X. Wang. 2023. "How generic is iodide-tagging photoelectron spectroscopy: An extended investigation on the Gly·X- (Gly = glycine, X = Cl or Br) complexes." Journal of Chemical Physics 159, no. 3:Art. No. 034305. PNNL-SA-185835. doi:10.1063/5.0159326
• Dempsey S., W. Cao, X. Wang, and S.R. Kass. 2023. "Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy." Journal of Physical Chemistry A 127, no. 42:8828-8833. PNNL-SA-187226. doi:10.1021/acs.jpca.3c04479
• Han J., L. Wang, W. Cao, Q. Yuan, X. Zhou, S. Liu, and X. Wang. 2023. "Photogeneration of Singlet Oxygen Catalyzed by Hexafluoroisopropanol for Selective Degradation of Dyes." iScience 26, no. 8:Art. No. 107306. PNNL-SA-185778. doi:10.1016/j.isci.2023.107306

2022

• Baxter E.T., J. Zhang, S. Tan, M. Nguyen, D. Zhang, Q. Yuan, and W. Cao, et al. 2022. "Functionalization of Electrodes with Tunable [EMIM]x[Cl]x+1- Ionic Liquid Clusters for Electrochemical Separations." Chemistry of Materials 34, no. 6:2612-2623. PNNL-SA-168307. doi:10.1021/acs.chemmater.1c03836
• Cao W., Z. Hu, X. Peng, H. Sun, Z. Sun, and X. Wang. 2022. "Annihilating Actinic Photochemistry of the Pyruvate Anion by One and Two Water Molecules." Journal of the American Chemical Society 144, no. 42:19317-19325. PNNL-SA-177407. doi:10.1021/jacs.2c06319
• Han J., L. Wang, W. Cao, Q. Yuan, X. Zhou, S. Liu, and X. Wang. 2022. "Manifesting Direction-Specific Complexation in [HFIP-H·H2O2]-: Exclusive Formation of a High-Lying Conformation." The Journal of Physical Chemistry Letters 13, no. 36:8607-8612. PNNL-SA-176437. doi:10.1021/acs.jpclett.2c02237
• Hetzert M., Q. Yuan, W. Cao, X. Wang, J. Hempelmann, R. Dronskowski, and U. Ruschewitz. 2022. "Li2[SeC2Se] · 2 NH3: A Crystalline Ammoniate with a-Se-C=C-Se- Dianion." Inorganic Chemistry 61, no. 46:18769-18778. PNNL-SA-179087. doi:10.1021/acs.inorgchem.2c03296
• Jiang Y., Q. Yuan, W. Cao, Z. Hu, Y. Yang, C. Zhong, and T. Yang, et al. 2022. "Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters." Chemical Science 13, no. 34:9855-9860. PNNL-SA-176151. doi:10.1039/d2sc03986a
• Jiang Y., Z. Cai, Q. Yuan, W. Cao, Z. Hu, H. Sun, and X. Wang, et al. 2022. "Highly Structured Water Networks in Microhydrated Dodecaborate Clusters." The Journal of Physical Chemistry Letters 13, no. 50:11787-11794. PNNL-SA-179086. doi:10.1021/acs.jpclett.2c03537
• Makurat S., Q. Yuan, J. Czub, L. Chomicz-Manka, W. Cao, X. Wang, and J. Rak. 2022. "Guanosine Dianions Hydrated by One to Four Water Molecules." The Journal of Physical Chemistry Letters 13, no. 14:3230-3236. PNNL-SA-171710. doi:10.1021/acs.jpclett.2c00512
• Yuan Q., W. Feng, W. Cao, Y. Zhou, L. Cheng, and X. Wang. 2022. "Sodium Cationization Enables Exotic Deprotonation Sites on Gaseous Mononucleotides." The Journal of Physical Chemistry Letters 13, no. 42:9975-9982. PNNL-SA-178693. doi:10.1021/acs.jpclett.2c02691

2021

• Cao W., H. Zhang, Q. Yuan, X. Zhou, S.R. Kass, and X. Wang. 2021. "Observation of Conformational Simplification upon N-methylation on Amino Acid Iodide Clusters." The Journal of Physical Chemistry Letters 12, no. 11:2780-2787. PNNL-SA-159020. doi:10.1021/acs.jpclett.1c00125
• Cao W., S.S. Xantheas, and X. Wang. 2021. "Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH-(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction." Journal of Physical Chemistry A 125, no. 10:2154-2162. PNNL-SA-159465. doi:10.1021/acs.jpca.1c00848
• Jiang Y., Q. Yuan, W. Cao, M. Rohdenburg, M. Nierstenhöfer, Z. Li, and Y. Yang, et al. 2021. "Gaseous Cyclodextrin-closo-Dodecaborate Complexes XCD·[B12X12]2- (X= a, ß, and y; X = F, Cl, Br, and I): Electronic Structures and Intramolecular Interactions." Physical Chemistry Chemical Physics 23, no. 24:13447-13457. PNNL-SA-160788. doi:10.1039/d1cp01131f
• Wang L., J. Han, Q. Yuan, W. Cao, X. Zhou, S. Liu, and X. Wang. 2021. "Electron affinity and electronic structure of hexafluoroacetone (HFA) revealed by photodetaching [HFA]·- radical anion." Journal of Physical Chemistry A 125, no. 3:746-753. PNNL-SA-157036. doi:10.1021/acs.jpca.0c08996
• Yuan Q., L. Chomicz-Manka, S. Makurat, W. Cao, J. Rak, and X. Wang. 2021. "Photoelectron Spectroscopy and Theoretical Investigations of Gaseous Doubly Deprotonated 2’-Deoxynucleoside 5’-Monophosphate Dianions." The Journal of Physical Chemistry Letters 12, no. 39:9463-9469. PNNL-SA-165708. doi:10.1021/acs.jpclett.1c02678
• Yuan Q., M. Rohdenburg, W. Cao, E. Apra, J. Landmann, M. Finze, and J. Warneke, et al. 2021. "Isolated [B2(CN)6]2-: Small Yet Exceptional Stable Nonmetal Dianion." The Journal of Physical Chemistry Letters 12, no. 50:12005-12011. PNNL-SA-168412. doi:10.1021/acs.jpclett.1c03533
• Yuan Q., W. Cao, M. Valiev, and X. Wang. 2021. "Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX-· Sol (ECX- = NCSe-, AsCSe- and AsCS-; Sol = H2O, CH3CN)." Journal of Physical Chemistry A 125, no. 18:3928-3935. PNNL-SA-161416. doi:10.1021/acs.jpca.1c03336

2020

• Wang L., Q. Yuan, W. Cao, J. Han, X. Zhou, S. Liu, and X. Wang. 2020. "Probing orientation-specific charge-dipole interactions between hexafluoroisopropanol and halides: A joint photoelectron spectroscopy and theoretical study." Journal of Physical Chemistry A 124, no. 10:2036-2045. PNNL-SA-150323. doi:10.1021/acs.jpca.0c00024
• Yuan Q., W. Cao, and X. Wang. 2020. "Cryogenic and Temperature-Dependent Photoelectron Spectroscopy of Metal Complexes." International Reviews in Physical Chemistry 39, no. 1:83-108. PNNL-SA-149791. doi:10.1080/0144235X.2020.1719699
• Yuan Q., W. Cao, M. Hetzert, U. Ruschewitz, and X. Wang. 2020. "Velocity-map imaging and magnetic-bottle photoelectron spectroscopy of [SeCCH]-: electronic properties and spin-orbit splitting." Journal of Physical Chemistry A 124, no. 16:3214-3219. PNNL-SA-151854. doi:10.1021/acs.jpca.0c01936
• Zhang H., W. Cao, Q. Yuan, L. Wang, X. Zhou, S. Liu, and X. Wang. 2020. "Spectroscopic Evidence for Intact Carbonic Acid Stabilized by Halide Anions in the Gas Phase." Physical Chemistry Chemical Physics 22, no. 35:19459-19467. PNNL-SA-152978. doi:10.1039/D0CP02338H
• Zhang H., W. Cao, Q. Yuan, X. Zhou, M. Valiev, S.R. Kass, and X. Wang. 2020. "Cryogenic “Iodide-Tagging” Photoelectron Spectroscopy: A Sensitive Probe for Specific Binding Sites of Amino Acids." The Journal of Physical Chemistry Letters 11, no. 11:4346-4352. PNNL-SA-152646. doi:10.1021/acs.jpclett.0c01099