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Fundamental and Computational Sciences Directorate

Staff information

Xue-Bin

Xue-Bin Wang

Chemical Physcis & Analysis
Chemist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-88
Richland, WA 99352

Research Interests

  • Using various cluster models to study condensed-phase chemistry and processes. Experimental investigation in the areas of chemical dynamics, gas-phase multiply-charged anions, ion solvation, and electronic structures of environmentally and biologically important species.
  • Instrumental development of cryogenic and temperature-controlled photoelectron spectroscopy for investigation of solution-phase chemistry in the gas phase at well-controlled conditions (chemical composition, cluster size, and temperature).
  • Studies on temperature-dependent conformation and isomer population changes of complex clusters and associated entropic effects.

Education and Credentials

  • 1995 - Ph.D., Institute of Chemistry, Chinese Academy of Sciences, Beijing.
  • 1988 - B.S., University of Science and Technology of China, Hefei City.

Affiliations and Professional Service

  • 2011-present: Scientist, Physical Sciences Division, Pacific Northwest National Laboratory (PNNL)
  • 2004-2011: Associate Research Professor, Department of Physics, Washington State University (WSU) and Affiliate Senior Research Scientist, PNNL
  • 2000-2004: Research Scientist, Department of Physics, WSU, and PNNL
  • 1997-2000: Postdoctoral Research Associate, Department of Physics, WSU, and PNNL
  • 1995-1997 Postdoctoral Fellow, Chemistry Department, Columbia University, New York
  • 1993-1995: Graduate Research Assistant, Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Israel

Awards and Recognitions

  • Outstanding Performance Award, Physical & Computational Sciences Directorate, PNNL (2018)
  • Fellow of the American Physical Society (2016)
  • Outstanding Performance Award, PNNL (2004)
  • M. T. Thomas Award for Outstanding Postdoctoral Achievement, PNNL (1999)
  • Member, American Chemical Society, American Physical Society, and the American Association for the Advancement of Science.

PNNL Publications

2020

  • Hou G., and X. Wang. 2020. "Potassium iodide cluster based superhalogens and superalkalis: Theoretical calculations and experimental confirmation." Chemical Physics Letters 741. PNNL-SA-149418. doi:10.1016/j.cplett.2020.137094
  • Li Z., Y. Jiang, Q. Yuan, J. Warneke, Z. Hu, Y. Yang, and H. Sun, et al. 2020. "Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)." Physical Chemistry Chemical Physics. PCCP 22, no. 14:7193-7200. PNNL-SA-151034. doi:10.1039/D0CP00700E
  • Qin Z., G. Hou, Z. Yang, M. Valiev, and X. Wang. 2020. "Distonic radical anion species in cysteine oxidation processes." Physical Chemistry Chemical Physics. PCCP 22, no. 31:17554-17558. PNNL-SA-152315. doi:10.1039/D0CP02165B
  • Rohdenburg M., Z. Yang, P. Su, E. Bernhardt, Q. Yuan, E. Apra, and S. Grabowsky, et al. 2020. "Properties of gaseous closo-[B6X6]2- dianions (X = Cl, Br, I)." Physical Chemistry Chemical Physics. PCCP 22, no. 31:17713-17724. PNNL-SA-153172. doi:10.1039/D0CP02581J
  • 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, 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." Journal of Physical Chemistry Letters 11, no. 11:4346-4352. PNNL-SA-152646. doi:10.1021/acs.jpclett.0c01099
  • Zhang J., Y. Yang, Z. Sun, and X. Wang. 2020. "Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters." Physical Chemistry Chemical Physics. PCCP 22, no. 29:16712-16720. PNNL-SA-153757. doi:10.1039/D0CP02892D

2019

  • Ahmed M., K.R. Asmis, I. Avdonin, M.K. Beyer, E. Bieske, S. Bougueroua, and C. Chou, et al. 2019. "Controlling internal degrees: general discussion." Faraday Discussions 217, no. 1:138-171. PNNL-SA-145309. doi:10.1039/C9FD90032B
  • Ahmed M., S. Daly, C. Dessent, O. Dopfer, V. Gabelica, M. Gaigeot, and M. Gatchell, et al. 2019. "Going large(r): General Discussion." Faraday Discussions 217, no. 1:476-513. PNNL-SA-145313. doi:10.1039/C9FD90034A
  • Apra E., J. Warneke, S.S. Xantheas, and X. Wang. 2019. "A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2-." Journal of Chemical Physics 105, no. 16:164306. PNNL-SA-140650. doi:10.1063/1.5089510
  • Bischoff L.A., M. Drisch, C. Kerpen, P.T. Hennig, J. Landmann, J. Sprenger, and R. Bertermann, et al. 2019. "Cyanohydridoborate Anions: Synthesis, Salts, and Low-Viscosity Ionic Liquids." Chemistry - A European Journal 25, no. 14:3560-3574. PNNL-SA-137921. doi:10.1002/chem.201804698
  • Hou G., and X. Wang. 2019. "Spectroscopic Signature of Proton Location in Proton Bound HSO4-·H+·X- (X = F, Cl, Br, and I) Clusters." The Journal of Physical Chemistry Letters 10, no. 21:6714-6719. PNNL-SA-145375. doi:10.1021/acs.jpclett.9b02663
  • Hou G., M. Valiev, and X. Wang. 2019. "Sulfuric acid and aromatic carboxylate clusters H2SO4·ArCOO-: structures, properties, and their relevance to the initial aerosol nucleation." International Journal of Mass Spectrometry 439. PNNL-SA-140519. doi:10.1016/j.ijms.2019.02.001
  • Hrovat D., X. Wang, and W. Borden. 2019. "Calculations on 1,8-Naphthoquinone Predict that the Ground State of this Diradical Is a Singlet." Journal of Computational Chemistry 40, no. 1:119-126. PNNL-SA-135146. doi:10.1002/jcc.25551
  • Li R., Q. Yuan, Z. Yang, E. Apra, Z. Li, V.A. Azov, and K. Kirakci, et al. 2019. "Photoelectron spectroscopy of [Mo6X14]2- dianions (X = Cl - I)." Journal of Chemical Physics 151, no. 19:Article No. 194310. PNNL-SA-148045. doi:10.1063/1.5130185
  • Li Z., Z. Hu, Y. Jiang, Q. Yuan, H. Sun, X. Wang, and Z. Sun. 2019. "Electronic structures and binding motifs of sodium polysulfide clusters NaSn- (n = 5-9): a joint negative ion photoelectron spectroscopy and computational investigation." Journal of Chemical Physics 150, no. 24:Article number 244305. PNNL-SA-142853. doi:10.1063/1.5100733
  • Mayer M., V. Van Lessen, M. Rohdenburg, G. Hou, Z. Yang, R.M. Exner, and E. Apra, et al. 2019. "Rational design of an argon-binding superelectrophilic anion." Proceedings of the National Academy of Sciences of the United States of America 116, no. 17:8167-8172. PNNL-SA-140803. doi:10.1073/pnas.1820812116
  • Seidu I., P. Goel, X. Wang, B. Chen, X. Wang, and T. Zeng. 2019. "Vibronic interaction in CO3- photo-detachment: Jahn-Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries." Physical Chemistry Chemical Physics 21, no. 17:8679-8690. PNNL-SA-140258. doi:10.1039/c9cp01352k
  • Warneke J., M. Rohdenburg, J.K. Liu, E. Johnson, X. Ma, R. Kumar, and P. Su, et al. 2019. "Gas Phase Fragmentation of Adducts Between Dioxygen and closo-Borate Radical Anions." International Journal of Mass Spectrometry 436. PNNL-SA-136763. doi:10.1016/j.ijms.2018.11.005
  • Warneke J., S.Z. Konieczka, G. Hou, E. Apra, C. Kerpen, F. Keppner, and T.C. Schaefer, et al. 2019. "Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase." Physical Chemistry Chemical Physics 21, no. 11:5903-5915. PNNL-SA-135487. doi:10.1039/C8CP05313H
  • Yang Z., D. Hrovat, G. Hou, W. Borden, and X. Wang. 2019. "Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical." Journal of Physical Chemistry A 123, no. 14:3142-3148. PNNL-SA-139614. doi:10.1021/acs.jpca.8b11063

2018

  • Hou G., N. Govind, S.S. Xantheas, and X. Wang. 2018. "Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise’s Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-)." Journal of Physical Chemistry A 122, no. 5:1209-1214. PNNL-SA-129320. doi:10.1021/acs.jpca.7b10808
  • Hrovat D., X. Wang, and W. Borden. 2018. "Calculations of the Relative Energies of the Low-lying Electronic States of 2,7-Naphthoquinodimethane and 2,7-Naphthoquinone. Substitution of oxygen for CH2 is predicted to increase the singlet-triplet energy difference (Delta E-ST)." Journal of Physical Organic Chemistry 31, no. 8:e3824. PNNL-SA-131464. doi:10.1002/poc.3824
  • Li R., S. Deng, G. Hou, M. Valiev, and X. Wang. 2018. "Photoelectron spectroscopy of solvated dicarboxylate and alkali metal ion clusters, M+[O2C(CH2)2CO2]2- [H2O]n (M = Na, K, n = 1-6)." Physical Chemistry Chemical Physics. PCCP 20, no. 46:29051-29060. PNNL-SA-135806. doi:10.1039/c8cp03896a
  • San L.K., S.N. Spisak, C. Dubceac, S. Deng, I.V. Kuvychko, M.A. Petrukhina, and X. Wang, et al. 2018. "Experimental and DFT Studies of the Electron-Withdrawing Ability of Perfluoroalkyl (R-F) Groups: Electron Affinities of PAH(R-F)(n) Increase Significantly with Increasing R-F Chain Length." Chemistry - A European Journal 24, no. 6:1441-1447. PNNL-SA-129788. doi:10.1002/chem.201704868
  • Yuan Q., X. Kong, G. Hou, L. Jiang, and X. Wang. 2018. "Photoelectron spectroscopic and computational study of [EDTA·M(III)]- complexes (M = H3, Al, Sc, V-Co)." Physical Chemistry Chemical Physics. PCCP 20, no. 29:19458-19469. PNNL-SA-132912. doi:10.1039/c8cp01548a
  • Yuan Q., Z. Yang, R. Li, W.J. Transue, Z. Li, L. Jiang, and N. Govind, et al. 2018. "Magnetic-bottle and velocity-map imaging photoelectron spectroscopy of APS- (A = C14H10 or anthracene): electron structure, spin-orbit coupling of APS·, and dipole-bound state of APS-." Chinese Journal of Chemical Physics 31, no. 4:463-470. PNNL-SA-135150. doi:10.1063/1674-0068/31/cjcp1805114

2017

  • Hossain E., S. Deng, S. Gozem, A. Krylov, X. Wang, and P.G. Wenthold. 2017. "Photoelectron Spectroscopy Study of Quinonimides." Journal of the American Chemical Society 139, no. 32:11138-11148. PNNL-SA-126328. doi:10.1021/jacs.7b05197
  • Hou G., B. Chen, W.J. Transue, Z. Yang, H. Grutzmacher, M. Driess, and C.C. Cummins, et al. 2017. "Spectroscopic Characterization, Computational Investigation, and Comparisons of ECX- (E = As, P, and N; X = S and O) Anions." Journal of the American Chemical Society 139, no. 26:8922-8930. PNNL-SA-124942. doi:10.1021/jacs.7b02984
  • Hou G., J. Zhang, M. Valiev, and X. Wang. 2017. "Structures and energetics of hydrated deprotonated cis-pinonic acid anion clusters and their atmospheric relevance." Physical Chemistry Chemical Physics. PCCP 19, no. 16:10676-10684. PNNL-SA-123107. doi:10.1039/c6cp08834a
  • Hou G., X. Wang, A.B. McCoy, and W. Borden. 2017. "Experimental and Theoretical Studies of the F· + H-F Transition-State Region by Photodetachment of [F-H-F]-." Journal of Physical Chemistry A 121, no. 41:7895-7902. PNNL-SA-128287. doi:10.1021/acs.jpca.7b07682
  • Hou G., X. Wang, and M. Valiev. 2017. "Formation of (HCOO-)(H2SO4) Anion Clusters: Violation of Gas Phase Acidity Predictions." Journal of the American Chemical Society 139, no. 33:11321-11324. PNNL-SA-127350. doi:10.1021/jacs.7b05964
  • Wang X. 2017. "Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy." Journal of Physical Chemistry A 121, no. 7:1389-1401. PNNL-SA-121345. doi:10.1021/acs.jpca.6b09784

2016

  • Beletskiy E.V., X. Wang, and S.R. Kass. 2016. "Anion Binding of One-, Two-, and Three-Armed Thiourea Receptors Examined via Photoelectron Spectroscopy and Quantum Computations." Journal of Physical Chemistry A 120, no. 42:8309-8316. PNNL-SA-120485. doi:10.1021/acs.jpca.6b08438
  • Castro K.P., T.T. Clikeman, N.J. DeWeerd, E.V. Bukovsky, K.C. Rippy, I.V. Kuvychko, and G. Hou, et al. 2016. "Incremental Tuning Up of Fluorous Phenazine Acceptors." Chemistry - A European Journal 22, no. 12:3930-3936. PNNL-SA-114770. doi:10.1002/chem.201504122
  • Hou G., B. Chen, W.J. Transue, D. Hrovat, C.C. Cummins, W. Borden, and X. Wang. 2016. "A joint experimental and computational study of the negative Ion photoelectron spectroscopy of 1-phospha-2,3,4-trizolate anion, HCPN3." Journal of Physical Chemistry A 120, no. 31:6228-6235. PNNL-SA-118787. doi:10.1021/acs.jpca.6b06343
  • Hou G., B. Chen, W.J. Transue, D. Hrovat, C.C. Cummins, W. Borden, and X.B. Wang. 2016. "Negative Ion Photoelectron Spectroscopy of P2N3- : Electron Affinity and Electronic Structures of P2N3·." Chemical Science 7, no. 7:4667-4675. PNNL-SA-114862. doi:10.1039/C5SC04667J
  • Hou G., L. Li, S. Li, Z. Sun, X. Gao, and X. Wang. 2016. "Regioisomer-specific electron affinities and electronic structures of C70 para-Adducts at polar and equatorial positions with (bromo)benzyl radicals: photoelectron spectroscopy and theoretical Study." Physical Chemistry Chemical Physics. PCCP 18, no. 28:18683-18686. PNNL-SA-118591. doi:10.1039/c6cp03978b
  • Hou G., M. Valiev, and X.B. Wang. 2016. "Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications." Journal of Physical Chemistry A 120, no. 15:2342-2349. PNNL-SA-115831. doi:10.1021/acs.jpca.6b01166
  • Hou G., X. Kong, M. Valiev, L. Jiang, and X.B. Wang. 2016. "Probing the Early Stages of Solvation of cis-Pinate Dianions by Water, Acetonitrile, and Methanol: A Photoelectron Spectroscopy and Theoretical Study." Physical Chemistry Chemical Physics. PCCP 18, no. 5:3628-3637. PNNL-SA-113280. doi:10.1039/C5CP05974G
  • Hrovat D., G. Hou, B. Chen, X.B. Wang, and W. Borden. 2016. "Negative Ion Photoelectron Spectroscopy Confirms the Prediction that D-3h Carbontrioxide (CO3) Has a Singlet Ground State." Chemical Science 7, no. 2:1142-1150. PNNL-SA-111484. doi:10.1039/c5sc03542b
  • Liu X., G. Hou, X.B. Wang, and X. Wang. 2016. "Negative Ion Photoelectron Spectroscopy Reveals Remarkable Noninnocence of Ligands in Nickel Bis(dithiolene) Complexes [Ni(dddt)2]- and [Ni(edo)2]-." Journal of Physical Chemistry A 120, no. 18:2854-2862. PNNL-SA-116711. doi:10.1021/acs.jpca.6b02711
  • Qin Z., G. Hou, Z. Yang, M. Valiev, and X. Wang. 2016. "Negative ion photoelectron spectra of ISO3-, IS2O3-, and IS2O4- intermediates formed in interfacial reactions of ozone and iodide/sulfite aqueous microdroplets." Journal of Chemical Physics 145, no. 21:4969076. PNNL-SA-121206. doi:10.1063/1.4969076
  • Rippy K.C., E.V. Bukovsky, T.T. Clikeman, Y. Chen, G. Hou, X.B. Wang, and A. Popov, et al. 2016. "Copper Causes Regiospecific Formation of C4F8-Containing Six-Membered Rings and their Defluorination/Aromatization to C4F4-Containing Rings in Triphenylene/1,4-C4F8I2 Reactions." Chemistry - A European Journal 22, no. 3:874-877. PNNL-SA-111662. doi:10.1002/chem.201504291
  • Shokri A., X.B. Wang, Y. Wang, G.A. O'Doherty, and S.R. Kass. 2016. "Flexible Acyclic Polyol-Chloride Anion Complexes and Their Characterization by Photoelectron Spectroscopy and Variable Temperature Binding Constant Determinations." Journal of Physical Chemistry A 120, no. 10:1661-1668. PNNL-SA-114971. doi:10.1021/acs.jpca.5b12286
  • Transue W.J., A. Velian, M. Nava, M.A. Martin-Drummel, C.C. Womack, J. Jiang, and G. Hou, et al. 2016. "A Molecular Precursor to Phosphaethyne and its Application in Synthesis of the Aromatic 1,2,3,4-Phosphatriazolate Anion." Journal of the American Chemical Society 138, no. 21:6731-6734. PNNL-SA-117573. doi:10.1021/jacs.6b03910
  • Valiev M., S. Deng, and X.B. Wang. 2016. "How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN- Water Clusters." Journal of Physical Chemistry B 120, no. 8:1518-1525. PNNL-SA-111663. doi:10.1021/acs.jpcb.5b07257
  • Wen H., G. Hou, Y. Liu, X.B. Wang, and W. Huang. 2016. "Examining the Structural Evolution of Bicarbonate-Water Clusters: Insights from Photoelectron Spectroscopy, Basin-Hopping Structural Search, and Comparison with Available IR Spectra Studies." Physical Chemistry Chemical Physics. PCCP 18, no. 26:17470-17482. PNNL-SA-116483. doi:10.1039/C6CP01542E

2015

  • Bhaskaran-Nair K., M. Valiev, S. Deng, W.A. Shelton, K. Kowalski, and X.B. Wang. 2015. "Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations." Journal of Chemical Physics 143, no. 22:Article No. 224301. PNNL-SA-113513.
  • Clikeman T.T., E.V. Bukovsky, X.B. Wang, Y. Chen, G. Rumbles, S.H. Strauss, and O.V. Boltalina. 2015. "Core Perylene Diimide Designs via Direct Bay and Ortho (Poly)trifluoromethylation: Synthesis, Isolation, X-ray Structures, Optical and Electronic Properties." European Journal of Organic Chemistry 2015, no. 30:6641-6654. PNNL-SA-112340. doi:10.1002/ejoc.201501024
  • Clikeman T.T., S. Deng, A.A. Popov, X.B. Wang, S.H. Strauss, and O.V. Boltalina. 2015. "Fullerene Cyanation Does Not Always Increase Electron Affinity: Experimental and Theoretical Study." Physical Chemistry Chemical Physics. PCCP 17, no. 1:551-556. PNNL-SA-105674. doi:10.1039/C4CP04287E
  • Deng S., X. Kong, and X.B. Wang. 2015. "Probing the early stages of salt nucleation-experimental and theoretical investigations of sodium/potassium thiocyanate cluster anions." Journal of Chemical Physics 142, no. 2:Article No. 024313. PNNL-SA-105748. doi:10.1063/1.4905266
  • Hrovat D., G. Hou, X.B. Wang, and W. Borden. 2015. "Negative Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State." Journal of the American Chemical Society 137, no. 28:9094-9099. PNNL-SA-109953. doi:10.1021/jacs.5b04416
  • Li W., Y. Li, C. Xu, X.B. Wang, E.R. Vorpagel, and J. Li. 2015. "Periodicity, Electronic Structures, and Bonding of Gold Tetrahalides [AuX4](-) (X = F, CI, Br, I, At, Uus)." Inorganic Chemistry 54, no. 23:11157-11167. PNNL-SA-111437. doi:10.1021/acs.inorgchem.5b01489
  • San L.K., E.V. Bukovsky, B.W. Larson, J.B. Whitaker, S. Deng, N. Kopidakis, and G. Rumbles, et al. 2015. "A faux hawk fullerene with PCBM-like properties." Chemical Science 6, no. 3:1801-1815. PNNL-SA-105706. doi:10.1039/c4sc02970d
  • Sen A., E.M. Matthews, G. Hou, X.B. Wang, and C. Dessent. 2015. "Photoelectron Spectroscopy of Hexachloroplatinate-Nucleobase Complexes: Nucleobase Excited State Decay Observed via Delayed Electron Emission." Journal of Chemical Physics 143, no. 18:Article No. 184307. PNNL-SA-113578. doi:10.1063/1.4935171
  • Sen A., G. Hou, X.B. Wang, and C. Dessent. 2015. "Electron Detachment as a Probe of Intrinsic Nucleobase Dynamics in Dianion-Nucleobase Clusters: Photoelectron Spectroscopy of the Platinum II Cyanide Dianion Bound to Uracil, Thymine, Cytosine and Adenine." Journal of Physical Chemistry B 119, no. 35:11626-11631. PNNL-SA-111181. doi:10.1021/acs.jpcb.5b07108
  • Zhang J., B. Zhou, Z. Sun, and X.B. Wang. 2015. "Photoelectron Spectroscopy and Theoretical Studies of Anion-pi Interactions: Binding Strength and Anion Specificity." Physical Chemistry Chemical Physics. PCCP 17, no. 5:3131-3141. PNNL-SA-105824. doi:10.1039/C4CP04687K
  • Zhang J., Z. Sun, and X.B. Wang. 2015. "Examining the Critical Roles of Protons in Facilitating Oxidation of Chloride Ions by Permanganates: A Cluster Model Study." Journal of Physical Chemistry A 119, no. 24:6244-6251. PNNL-SA-109436. doi:10.1021/acs.jpca.5b03328

2014

  • Chen B., D. Hrovat, R.C. West, S. Deng, X.B. Wang, and W. Borden. 2014. "The Negative Ion Photoelectron Spectrum of Cyclopropane-1,2,3-Trione Radical Anion (CO)(3)·- - A Joint Experimental and Computational Study." Journal of the American Chemical Society 136, no. 35:12345-12354. PNNL-SA-103121. doi:10.1021/ja505582k
  • Chen B., D. Hrovat, S. Deng, J. Zhang, X.B. Wang, and W. Borden. 2014. "The Negative Ion Photoelectron Spectrum of meta-Benzoquinone Radical Anion (MBQ·-): A Joint Experimental and Computational Study." Journal of the American Chemical Society 136, no. 9:3589-3596. PNNL-SA-100293. doi:10.1021/ja412433t
  • Clikeman T.T., E.V. Bukovsky, I.V. Kuvychko, L.K. San, S. Deng, X.B. Wang, and Y. Chen, et al. 2014. "Poly(trifluoromethyl)azulenes: structures and acceptor properties." Chemical Communications 50, no. 47:6263-6266. PNNL-SA-100345. doi:10.1039/C4CC00510D
  • Deng S., G. Hou, X. Kong, M. Valiev, and X.B. Wang. 2014. "Examining the Amine Functionalization in Dicarboxylates: Photoelectron Spectroscopy and Theoretical Studies of Aspartate and Glutamate." Journal of Physical Chemistry A 118, no. 28:5256-5262. PNNL-SA-103080. doi:10.1021/jp505439b
  • Deng S., X. Kong, G. Zhang, Y. Yang, W. Zheng, Z. Sun, and D. Zhang, et al. 2014. "Vibrationally-resolved Photoelectron Spectroscopy of the Model GFP Chromophore Anion Revealing the Photoexcited S-1 State being both Vertically and Adiabatically Bound against the Photodetached D-0 Continuum." Journal of Physical Chemistry Letters 5, no. 12:2155-2159. PNNL-SA-102602. doi:10.1021/jz500869b
  • Samet M., X.B. Wang, and S.R. Kass. 2014. "A Preorganized Hydrogen Bond Network and Its Effect on Anion Stability." Journal of Physical Chemistry A 118, no. 31:5989-5993. PNNL-SA-103120. doi:10.1021/jp505308v
  • Shokri A., S. Deng, X.B. Wang, and S.R. Kass. 2014. "Molecular Recognition: Preparation and Characterization of Two Tripodal Anion Receptors." Organic Chemistry Frontiers 1, no. 1:54-61. PNNL-SA-98820. doi:10.1039/C3QO00009E
  • Wang X.B., and S.R. Kass. 2014. "Anion A- · HX Clusters with Reduced Electron Binding Energies: Proton vs Hydrogen Atom Relocation Upon Electron Detachment." Journal of the American Chemical Society 136, no. 49:17332-17336. PNNL-SA-106161. doi:10.1021/ja510914d
  • Zhang J., P. Yang, Z. Sun, and X.B. Wang. 2014. "Covalently Bound Tetracoordinated Organoborons are Superhalogens: A Combined Negative Ion Photoelectron Spectroscopy and Theoretical Study." Journal of Physical Chemistry A 118, no. 37:8074-8080. PNNL-SA-98790. doi:10.1021/jp410009a

2013

  • Bao X., D. Hrovat, W. Borden, and X.B. Wang. 2013. "Negative Ion Photoelectron Spectroscopy Confirms the Prediction that (CO)5 and (CO)6 Each Has a Singlet Ground State." Journal of the American Chemical Society 135, no. 11:4291-4298. PNNL-SA-91096. doi:10.1021/ja4005128
  • Clikeman T.T., S. Deng, S. Avdoshenko, X.B. Wang, A.A. Popov, S.H. Strauss, and O.V. Boltalina. 2013. "Fullerene "Superhalogen" Radicals: The Substituent Effect on Electronic Properties of 1,7,11,24,27-C60X5." Chemistry - A European Journal 19, no. 45:15404-15409. PNNL-SA-98359. doi:10.1002/chem.201301234
  • Hou G., M. Wu, H. Wen, Q.n. Sun, X.B. Wang, and W. Zheng. 2013. "Photoelectron Spectroscopy and Theoretical Study of M(IO3)2- (M = H, Li, Na, K): Structural Evolution, Optical Isomers and Hyperhalogen Behavior." Journal of Chemical Physics 139, no. 4:Article No. 044312. PNNL-SA-96268. doi:10.1063/1.4816525
  • Hou G., W. Lin, S. Deng, J. Zhang, W. Zheng, F. Paesani, and X.B. Wang. 2013. "Negative Ion Photoelectron Spectroscopy Reveals Thermodynamic Advantage of Organic Acids in Facilitating Formation of Bisulfate Ion Clusters: Atmospheric Implications." Journal of Physical Chemistry Letters 4, no. 5:779-785. PNNL-SA-93034. doi:10.1021/jz400108y
  • Kuvychko I.V., C. Dubceac, S. Deng, X.B. Wang, A.A. Granovsky, A.A. Popov, and M.A. Petrukhina, et al. 2013. "C20H4(C4F8)3: A Fluorine-Containing Annulated Corannulene that Is a Better Electron Acceptor Than C60." Angewandte Chemie International Edition 52, no. 29:7505-7508. PNNL-SA-93980. doi:10.1002/anie.201300796
  • Kuvychko I.V., K.P. Castro, S. Deng, X.B. Wang, S.H. Strauss, and O.V. Boltalina. 2013. "Taming hot CF3 radicals: incrementally tuned families of polyarene acceptors for air-stable molecular optoelectronics." Angewandte Chemie International Edition 52, no. 18:4871-4874. PNNL-SA-93035. doi:10.1002/anie.201300085
  • Larson B.W., J.B. Whitaker, X.B. Wang, A.A. Popov, G. Rumbles, N. Kopidakis, and S.H. Strauss, et al. 2013. "Electron Affinity of Phenyl-C61-Butyric Acid Methyl Ester (PCBM)." Journal of Physical Chemistry C 117, no. 29:14958-14964. PNNL-SA-96265. doi:10.1021/jp403312g
  • Shokri A., X.B. Wang, and S.R. Kass. 2013. "Electron-Withdrawing Trifluoromethyl Groups in Combination with Hydrogen Bonds in Polyols: Brønsted Acids, Hydrogen-Bond Catalysts, and Anion Receptors." Journal of the American Chemical Society 135, no. 25:9525-9530. PNNL-SA-96131. doi:10.1021/ja4036384
  • Shokri A., Y. Wang, G.A. O'Doherty, X.B. Wang, and S.R. Kass. 2013. "Hydrogen-Bond Networks: Strengths of Different Types of Hydrogen Bonds and An Alternative to the Low Barrier Hydrogen-Bond Proposal." Journal of the American Chemical Society 135, no. 47:17919-17924. PNNL-SA-99175. doi:10.1021/ja408762r
  • van der Eide E.F., G. Hou, S. Deng, H. Wen, P. Yang, R.M. Bullock, and X.B. Wang. 2013. "Metal-Centered 17-Electron Radicals CpM(CO)3· (M = Cr, Mo, W): A Combined Negative Ion Photoelectron Spectroscopic and Theoretical Study." Organometallics 32, no. 7:2084-2091. PNNL-SA-91192. doi:10.1021/om3011454
  • Wen H., G. Hou, S.M. Kathmann, M. Valiev, and X.B. Wang. 2013. "Communication: Solute Anisotropy Effects in Hydrated Anion and Neutral Clusters." Journal of Chemical Physics 138, no. 3:Article No. 031101. PNNL-SA-91019. doi:10.1063/1.4776766
  • Zhang J., D. Hrovat, Z. Sun, X. Bao, W. Borden, and X.B. Wang. 2013. "The Ground State of (CS)4 Is Different from that of (CO)4: An Experimental Test of a Computational Prediction by Negative Ion Photoelectron Spectroscopy." Journal of Physical Chemistry A 117, no. 33:7841-7846. PNNL-SA-96467. doi:10.1021/jp406160d

2012

  • Beletskiy E.V., J.C. Schmidt, X.B. Wang, and S.R. Kass. 2012. "Three Hydrogen Bond Donor Catalysts: Oxyanion Hole Mimics and Transition State Analogues." Journal of the American Chemical Society 134, no. 45:18534-18537. PNNL-SA-88858. doi:10.1021/ja3085862
  • Guo J., G. Hou, S. Li, and X.B. Wang. 2012. "Probing the Low-lying Electronic States of Cyclobutanetetraone (C4O4) and its Radical Anion: A Low-Temperature Anion Photoelectron Spectroscopic Approach." The Journal of Physical Chemistry Letters 3, no. 3:304-308. PNNL-SA-84643. doi:10.1021/jz201593z
  • Hou G., H. Wen, K.A. Lopata, W. Zheng, K. Kowalski, N. Govind, and X.B. Wang, et al. 2012. "A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues." Angewandte Chemie International Edition 51, no. 26:6356-6360. PNNL-SA-86382. doi:10.1002/anie.201201959
  • Kuvychko I.V., J.B. Whitaker, B.W. Larson, T. Folsom, N. Shustova, S. Avdoshenko, and Y. Chen, et al. 2012. "Substituent Effects In a Series of 1,7-C60(RF)2 Compounds (RF = CF3, C2F5, n-C3F7, i-C3F7, n-C4F9, s-C4F9, n-C8F17): Electron Affinities, Reduction Potentials, and E(LUMO) Values Are Not Always Correlated." Chemical Science 3, no. 5:1399-1407. PNNL-SA-81333. doi:10.1039/C2SC01133F
  • Murdachaew G., M. Valiev, S.M. Kathmann, and X.B. Wang. 2012. "Study of Ion Specific Interactions of Alkali Cations with Dicarboxylate Dianions." Journal of Physical Chemistry A 116, no. 9:2055-2061. PNNL-SA-82916. doi:10.1021/jp3012848
  • Shokri A., J.C. Schmidt, X.B. Wang, and S.R. Kass. 2012. "Characterization of a Saturated and Flexible Aliphatic Polyol Anion Receptor." Journal of the American Chemical Society 134, no. 41:16944-16947. PNNL-SA-90842. doi:10.1021/ja3075456
  • Shokri A., J.C. Schmidt, X.B. Wang, and S.R. Kass. 2012. "Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds." Journal of the American Chemical Society 134, no. 4:2094-2099. PNNL-SA-82915. doi:10.1021/ja2081907

2011

  • Fu Q., J. Yang, and X.B. Wang. 2011. "On the Electronic Structures and Electron Affinities of the m- Benzoquinone (BQ) Diradical and the o-, p- BQ Molecules: A Synergetic Photoelectron Spectroscopic and Theoretical Study." Journal of Physical Chemistry A 115, no. 15:3201-3207. PNNL-SA-76920. doi:10.1021/jp1120542
  • Wang X.B., and S.S. Xantheas. 2011. "Photodetachment of Isolated Bicarbonate Anion: Electron Binding Energy of HCO3-." The Journal of Physical Chemistry Letters 2, no. 10:1204-1210. PNNL-SA-78502. doi:10.1021/jz200327f
  • Wen H., G. Hou, W. Huang, N. Govind, and X.B. Wang. 2011. "Photoelectron spectroscopy of higher bromine and iodine oxide anions: Electron affinities and electronic structures of BrO2,3 and IO2-4 radicals." Journal of Chemical Physics 135, no. 18:Article No. 184309. PNNL-SA-81119. doi:10.1063/1.3658858

2010

  • Wang X.B., C. Chi, M. Zhou, I.V. Kuvychko, K. Seppelt, A.A. Popov, and S.H. Strauss, et al. 2010. "Photoelectron Spectroscopy of C60Fn- and C60Fm2- (n=17,33,35,43,45,47;m=34,46) in the Gas Phase and the Generation and Characterization of C1-C60F47- and D2-C60F44 in Solution." Journal of Physical Chemistry A 114, no. 4:1756-1765. PNNL-SA-68844.
  • Wang X.B., K. Kowalski, L.S. Wang, and S.S. Xantheas. 2010. "Stepwise hydration of the cyanide anion: A temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n(n=2-5)." Journal of Chemical Physics 132, no. 12:124306/1-10. PNNL-SA-69676. doi:10.1063/1.3360306
  • Wang X.B., Q. Fu, and J. Yang. 2010. "Electron Affinities and Electronic Structures of o-, m-, and p- Hydroxyphenoxyl Radicals: A Combined Low-Temperature Photoelectron Spectroscopic and Ab initio Calculation Study." Journal of Physical Chemistry A 114, no. 34:9083-9089. PNNL-SA-72409.
  • Wang Y., X.B. Wang, X. Xing, F. Wei, J. Li, and L.S. Wang. 2010. "Photoelectron Imaging and Spectroscopy of MI2- (M = Cs, Cu, Au): Evolution from Ionic to Covalent Bonding." Journal of Physical Chemistry A 114, no. 42:11244-11251. PNNL-SA-72233. doi:10.1021/jp103173d
  • Xing X., X.B. Wang, and L.S. Wang. 2010. "Photoelectron Imaging of Doubly Charged Anions, -O2C(CH2)nCO2- (n=2-8): Observation of Near 0 eV Electrons Due to Secondary Dissociative Autodetachment." Journal of Physical Chemistry A 114, no. 13:4524-4530. PNNL-SA-69019. doi:10.1021/jp1011523

2009

  • Meyer M.M., X.B. Wang, C.A. Reed, L.S. Wang, and S.R. Kass. 2009. "Investigating the Weak to Evaluate the Strong: An Experimental Determination of the Electron Binding Energy of Carborane Anions and the Gas phase Acidity of Carborane Acids." Journal of the American Chemical Society 131, no. 50:18050-18051. PNNL-SA-70756. doi:10.1021/ja908964h
  • Wang X.B., A.P. Sergeeva, J. Yang, X. Xing, A.I. Boldyrev, and L.S. Wang. 2009. "Photoelectron Spectroscopy of Cold Hydrated Sulfate Clusters, SO42-(H2O)N ((N = 4-7): Temperature-Dependent Isomer Populations." Journal of Physical Chemistry A 113, no. 19:5567-5576. PNNL-SA-66768.
  • Wang X.B., A.P. Sergeeva, X. Xing, M. massaouti, t. karpuschkin, O. Hampe, and A.I. Boldyrev, et al. 2009. "Probing the electronic stablility of multiply charged anions:sulfonated pyrene tri- and tetraanions." Journal of the American Chemical Society 131, no. 28:9836-9842. PNNL-SA-68755.
  • Wang X.B., and L.S. Wang. 2009. "Photoelectron Spectroscopy of Multiply Charged Anions." In Annual Review of Physical Chemistry. 105-126. Palo Alto, California:Annual Reviews, Inc. PNNL-SA-62388.
  • Wang X.B., B. Jagoda-Cwiklik, C. Chi, X. Xing, M. Zhou, P. Jungwirth, and L.S. Wang. 2009. "Microsolvation of the acetate anion [CH3CO-2(H2O)n,n=1-3]: A photoelectron spectroscopy and ab initio computational sutdy." Chemical Physics Letters 477, no. 1-3:41-44. PNNL-SA-68754.
  • Wang X.B., J.C. Werhahn, L.S. Wang, K. Kowalski, A. Laubereau, and S.S. Xantheas. 2009. "Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN-(H2O) cluster." Journal of Physical Chemistry A 113, no. 35:9579-9584. PNNL-SA-67173.
  • Wang X.B., Y. wang, J. Yang, X. Xing, J. Li, and L.S. Wang. 2009. "Evidence of Significant Covalent Bonding in Au(CN)2-." Journal of the American Chemical Society 131, no. 45:16368-16370. PNNL-SA-69018.
  • Xing X., X.B. Wang, and L.S. Wang. 2009. "Photoelectron Angular Distribution and Molecular Structure in Multiply Charged Anions." Journal of Physical Chemistry A 113, no. 6:945-948. PNNL-SA-63399.
  • Xing X., X.B. Wang, and L.S. Wang. 2009. "Photoelectron imaging of multiply charged anions:Effects of intramolecular Coulomb repulsion and photoelectron kinetic energies on photoelectron angular distributions." Journal of Chemical Physics 130, no. 7:Article no. 074301. PNNL-SA-65851.

2008

  • Wang X.B., and L.S. Wang. 2008. "Development of a Low-Temperature Photoelectron Spectroscopy Instrument Using an Electrospray Ion Source and a Cryogenically Controlled Ion Trap." Review of Scientific Instruments 79, no. 7:Art. No. 073108. PNNL-SA-61031. doi:10.1063/1.2957610
  • Wang X.B., H.J. Zhai, X. Huang, and L.S. Wang. 2008. "On The Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster." Journal of Physical Chemistry A 112, no. 43:10962-10967. PNNL-SA-62387. doi:10.1021/jp806166h
  • Wang X.B., J. Yang, and L.S. Wang. 2008. "Observation of Entropic Effect on Conformation Changes of Complex Systems Under Well-Controlled Temperature Condition." Journal of Physical Chemistry A 112, no. 2:172-175. PNNL-SA-57552. doi:10.1021/jp711205z
  • Wang X.B., K. Matheis, I.N. Ioffe, I.N. Ioffe, A.A. Goryunkov, J. Yang, and M.M. Kappes, et al. 2008. "High Resolution and Low-Temperature Photoelectron Spectroscopy of an Oxygen-Linked Fullerene Dimer Dianion: C120O2-." Journal of Chemical Physics 128, no. 11:Art. No. 114307. PNNL-SA-59162.
  • Wang X.B., X. Xing, and L.S. Wang. 2008. "Observation of H-2 Aggregation onto a Doubly Charged Anion in a Temperature-Controlled Ion Trap." Journal of Physical Chemistry A 112, no. 51:13271-13274. PNNL-SA-63398.
  • Xing X., X.B. Wang, and L.S. Wang. 2008. "Imaging Intramolecular Coulomb Repulsions in Multiply Charged Anions." Physical Review Letters 101, no. 8:Art. no. 083003. PNNL-SA-61560. doi:10.1103/PhysRevLett.101.083003
  • Yang J., X. Xing, X.B. Wang, L.S. Wang, A.P. Sergeeva, and A.I. Boldyrev. 2008. "Negative Electron Binding Energies Observed in a Triply Charged Anion: Photoelectron Spectroscopy of 1-Hydroxy-3, 6, 8-Pyrene-Trisulfonate." Journal of Chemical Physics 128, no. 9:Art. No. 091102. PNNL-SA-59112. doi:10.1063/1.2889001
  • Yang J., X.B. Wang, X. Xing, and L.S. Wang. 2008. "Photoelectron Spectroscopy of Anions at 118.2 nm: Observation of High Electron Binding Energies in Superhalogens MCI4- (M=Sc, Y, La)." Journal of Chemical Physics 128, no. 20:Art. No. 201102. PNNL-SA-61033. doi:10.1063/1.2938390

2007

  • Jagoda-Cwiklik B., X.B. Wang, H. Woo, J. Yang, G. Wang, M. Zhou, and P. Jungwirth, et al. 2007. "Microsolvation for the Dicyanamide Anion: [N(CN)2-](H2O)n (n=0-12)." Journal of Physical Chemistry A 111, no. 32:7719-7725. PNNL-SA-57439.
  • Wang X.B., H. Woo, J. Yang, M.M. Kappes, and L.S. Wang. 2007. "Photoelectron Spectroscopy of Singly and Doubly Charged Higher Fullerenes at Low Temperatures: C76-, C78-, C84- and C76(2-), C78(2-), C84(2-)." Journal of Physical Chemistry C 111, no. 48:17684-17689. PNNL-SA-55132.
  • Waters T., X.B. Wang, and L.S. Wang. 2007. "Electroscopy Ionization Photoelectron Spectroscopy: Probing the Electronic Structure of Inorganic Metal Complexes in the Gas Phase." Coordination Chemistry Reviews 251, no. 3-4:474-491. PNNL-SA-49189.

2006

  • Wang X.B., H. Woo, B. Jagoda-Cwiklik, P. Jungwirth, and L.S. Wang. 2006. "First Steps Towards Dissolution of NaSO4- by Water." Physical Chemistry Chemical Physics. PCCP 8, no. 37:4294-4296. PNNL-SA-51278.
  • Wang X.B., H. Woo, L.S. Wang, B. Minofar, and P. Jungwirth. 2006. "Determination of the Electron Affinity of the Acetyloxyl Radical (CH3COO) by Low-Temperature Anion Photoelectron Spectroscopy and ab Initio Calculations." Journal of Physical Chemistry A 110, no. 15:5047-5050. PNNL-SA-49177. doi:10.1021/jp060138p
  • Wang X.B., H. Woo, X. Huang, M.M. Kappes, and L.S. Wang. 2006. "Direct Experimental Probe of the On-Site Coulomb Repulsion in the Doubly Charged Fullerene Anion C702-." Physical Review Letters 96. PNNL-SA-48377. doi:10.1103/PhysRevLett.96.143002
  • Wang X.B., Y. Wang, H. Woo, J. Li, G. Wu, and L.S. Wang. 2006. "Free Tetra-and hexa-coordinated Platinum-Cyanide Dianions, PT(CN)4 2- and PT(CN)6 2-: A Combined Photodetachment Photoelectron Spectroscopic and Theoretical Study." Chemical Physics 329, no. 1-3:230-238. PNNL-SA-51279.
  • Waters T., H. Woo, X.B. Wang, and L.S. Wang. 2006. "Probing the Intrinsic Electronic Structure of the Bis(dithiolene) Anions [M(mnt)2]2- and [M(mnt)2]1- (M=Ni, Pd, Pt; mnt=1,2-S2C2(CN)2) in the Gas Phase By Photoelectron Spectroscopy." Journal of the American Chemical Society 128, no. 13:4282-4291. PNNL-SA-49810. doi:10.1021/ja056342s
  • Waters T., X. Huang, X.B. Wang, H. Woo, R.A. O'Hair, A.G. Wedd, and L.S. Wang. 2006. "Photoelectron Spectroscopy of Free Multiply Charged Keggin Anions a-[PM12O40]3- (M = Mo, W) in the Gas Phase." Journal of Physical Chemistry A 110, no. 37:10737-10741. PNNL-SA-51280. doi:10.1021/jp063594m
  • Waters T., X.B. Wang, H. Woo, and L.S. Wang. 2006. "Photoelectron Spectroscopy of the Bis(dithiolene) Anions [M(mnt)2]n- (M = Fe - Zn; n = 1, 2): Changes in Electronic Structure with Variation of Metal Center and with Oxidation." Inorganic Chemistry 45, no. 15:5841-5851. PNNL-SA-50518. doi:10.1021/ic060255z
  • Woo H., K. Lau, X.B. Wang, and L.S. Wang. 2006. "Observation of Cysteine Thiolate and -S..H-O Intermolecular Hydrogen Bond." Journal of Physical Chemistry A 110, no. 46:12603-12606. PNNL-SA-51995.
  • Woo H., X.B. Wang, K. Lau, and L.S. Wang. 2006. "Low-Temperature Photoelectron Spectroscopy of Aliphatic Dicarboxylate Monoanions, HO2C(CH2)nCO2-(n=1-10): Hydrogen Bond Induced Cyclization and Strain Energies." Journal of Physical Chemistry A 110, no. 25:7801-7805. PNNL-SA-49264. doi:10.1021/jp0616009
  • Yang X., X.B. Wang, Y. FU, and L.S. Wang. 2006. "Probing The Electronic Structure of Fe-S Clusters: Ubiquitous Electron Transfer Centers in Metalloproteins Using Anion Photoelectron Spectroscopy in the Gas Phase." In Principles of Mass Spectrometry Applied to Biomolecules: Wiley-Interscience Series on Mass Spectrometry, edited by J. Laskin and C. Lifshitz. 63-118. New York, New York:John Wiley & Sons Inc. PNNL-SA-52215.

2005

  • Elliott B.M., E. Koyle, A.I. Boldyrev, X.B. Wang, and L.S. Wang. 2005. "MX3- Superhalogens (M=Be, Mg, Ca; X=C1, Br): A Photoelectron Spectroscopic and ab Initio Theoretical Study." Journal of Physical Chemistry A 109, no. 50:11560-11567. PNNL-SA-47656.
  • Fu Y., X. Yang, X.B. Wang, and L.S. Wang. 2005. "Probing the Electronic Structure of [2Fe-2S] Clusters with Three Coordinate Iron Sites by use of Photoelectron Spectroscopy." Journal of Physical Chemistry A 109, no. 9:1815-1820. PNNL-SA-43730.
  • Minofar B., L. Vrbka, M. Mucha, P. Jungwirth, X. Yang, X.B. Wang, and Y. Fu, et al. 2005. "Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study." Journal of Physical Chemistry A 109, no. 23:5042-5049. PNNL-SA-45085.
  • Wang X.B., B. Dai, H. Woo, and L.S. Wang. 2005. "Intramolecular Rotation through Proton Transfer: [Fe(eta(5)-C5H4CO2-)(2)] Versus [(eta(5)-C5H4CO2-)Fe(eta(5)-C5H4CO2H)]." Angewandte Chemie International Edition 44, no. 37:6022-6024. PNNL-SA-45718.
  • Wang X.B., H. Woo, and L.S. Wang. 2005. "Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60- Anions." Journal of Chemical Physics 123, no. 5:051106-1-4. PNNL-SA-45740.
  • Wang X.B., H. Woo, B. Kiran, and L.S. Wang. 2005. "Photoelectron Spectroscopy and Electronic Structures of Fullerene Oxides: C60Ox- (x=1-3)." Journal of Physical Chemistry A 109, no. 49:11089-11092. PNNL-SA-47695.
  • Wang X.B., H. Woo, K. Boggavarapu, and L.S. Wang. 2005. "Observation of Weak C-H..O Hydrogen Bonding by Unactivated Alkanes." Angewandte Chemie International Edition 44, no. 31:4968-4972. PNNL-SA-45719. doi:10.1002/anie.200501349
  • Waters T., X.B. Wang, S. Li, B. Kiran, D.A. Dixon, and L.S. Wang. 2005. "Electronic Structure of the Hydroxo and Methoxo Oxometalate Anions MO3(OH)- and MO3(OCH3)- (M=Cr, Mo, and W)." Journal of Physical Chemistry A 109, no. 51:11771-11780. PNNL-SA-48098.
  • Woo H., X.B. Wang, B. Kiran, and L.S. Wang. 2005. "Temperature-Dependent Photoelectron Spectroscopy of Methyl-Benzoate Anions: Observation of Steric Effect in Ortho-Methyl-Benzoate." Journal of Physical Chemistry A 109, no. 50:11395-11400. PNNL-SA-46222.
  • Woo H., X.B. Wang, L.S. Wang, and K. Lau. 2005. "Probing the Low-Barrier Hydrogen Bond in Hydrogen Maleate in the Gas Phase: A Photoelectron Spectroscopy and ab Initio Study." Journal of Physical Chemistry A 109, no. 47:10633-10637. PNNL-SA-47874.
  • Zhai H.J., X. Huang, T. Waters, X.B. Wang, R.A. O'Hair, A.G. Wedd, and L.S. Wang. 2005. "Photoelectron Spectroscopy of Doubly and Singly Charged Group VIB Dimetalate Anions: M2O72-, MM'072-, and M207- (M, M'=Cr, Mo, W)." Journal of Physical Chemistry A 109, no. 46:10512-10520. PNNL-SA-47761. doi:10.1021/jp055122y

2004

  • Alexandrova A.N., A.I. Boldyrev, Y. Fu, X. Yang, X.B. Wang, and L.S. Wang. 2004. "Structure of the NaxC1x+1- (x=1-4) Clusters via AB Initio Genetic Algorithm and Photoelectron Spectroscopy." Journal of Chemical Physics 121, no. 12:5709-5719. PNNL-SA-42288.
  • FU Y., X. Yang, X.B. Wang, and L.S. Wang. 2004. "Terminal Ligand Influence on the Electronic Structure and Intrinsic Redox Properties of the [Fe4S4]2+ Cubane Clusters." Inorganic Chemistry 43, no. 12:3647-3655. PNNL-SA-41773.
  • Infante I.A., L. Visscher, X.B. Wang, R.A. O'Hair, A.G. Wedd, J. Li, and D.A. Dixon, et al. 2004. "Photoelectron Spectroscopy of Free Polyoxoanions Mo6O19 2- and W6O19 2- in the Gas Phase." Journal of Physical Chemistry A 108, no. 46:10089-10093. PNNL-SA-42029.
  • Minofar B., M. Mucha, P. Jungwirth, X. Yang, Y. Fu, X.B. Wang, and L.S. Wang. 2004. "Bulk Versus Interfacial Aqueous Solvation of Dicarboxylate Dianions." Journal of the American Chemical Society 126, no. 37:11691-11698. PNNL-SA-43287.
  • Niu S., X.B. Wang, X. Yang, L. Wang, and T. Ichiye. 2004. "Mechanistic Insight into the Symmetric Fission of [4Fe-4S] Analogue Complexes and Implications for Cluster Conversions in Iron-Sulfur Proteins." Journal of Physical Chemistry A 108, no. 32:6750 -6757. PNNL-SA-40030.
  • Waters T., X.B. Wang, X. Yang, L.Y. Zhang, R.A. O'Hair, L.S. Wang, and A.G. Wedd. 2004. "Photoelectron Spectroscopy of the Doubly-Charged Anions [MIVO(mnt)2]2- (M=Mo, W; mnt=S2C2(CN)22-): Access to the Ground and Excited States of the [MvO(mnt)2]-Anion." Journal of the American Chemical Society 126, no. 16:5119-5129. PNNL-SA-41525.
  • Yang X., K. Boggavarapu, X. Wang, L.S. Wang, M. Mucha, and P. Jungwirth. 2004. "Solvation of the Azide Anion (N3-)in Water Clusters and Aqueous Interfaces: A Combined Investigation by Photoelectron Spectroscopy, Density Functional Calculations, and Molecular Dynamics Simulations." Journal of Physical Chemistry A 108, no. 39:7820-7826. PNNL-SA-41536.
  • Yang X., X.B. Wang, E.R. Vorpagel, and L.S. Wang. 2004. "Direct Experimental Observation of the Low Ionization Potentials of Guanine in Free Oligonucleotides by Using Photoelectron Spectroscopy." Proceedings of the National Academy of Sciences of the United States of America 101, no. 51:17588-17592. PNNL-SA-43954.
  • Yang X., Y. Fu, X.B. Wang, P. Slavicek, M. Mucha, P. Jungwirth, and L.S. Wang. 2004. "Solvent-Mediated Folding of a Doubly Charged Anion." Journal of the American Chemical Society 126, no. 3:876-883. PNNL-SA-40042.
  • Zhai H.J., X. Yang, Y. Fu, X.B. Wang, and L.S. Wang. 2004. "Sequential Oxidation of the Cubane [4Fe-4S] Cluster from [4Fe-4S]- to [4Fe-4S]3+ in Fe4S4Ln- Complexes." Journal of the American Chemical Society 126, no. 27:8413-8420. PNNL-SA-41514.

2003

  • Niu S., X.B. Wang, J.A. Nichols, L.S. Wang, and T. Ichiye. 2003. "Combined Quantum Chemistry and Photoelectron Spectroscopy Study of the Electronic Structure and Reduction Potentials of Rubredoxin Redox Site Analogues." Journal of Physical Chemistry A 107, no. 16:2898-2907. PNNL-SA-39728.
  • Schroeder D., R.A. Brown, P. Schwerdtfeger, X.B. Wang, X. Yang, L. Wang, and H. Schwarz. 2003. "Gold Dichloride and Gold Dibromide with Gold Atoms in Three Different Oxidation States." Angewandte Chemie International Edition 42, no. 3:311. PNNL-SA-39727.
  • Wang X.B., J.E. Dacres, X. Yang, K.M. Broadus, L. Lis, L.S. Wang, and S.R. Kass. 2003. "Photodetachment of Zwitterions: Probing Intramolecular Coulomb Repulsion and Attraction in the Gas Phase Using Pyridinium Dicarboxylate Anions." Journal of the American Chemical Society 125, no. 1:296-304. PNNL-SA-39726.
  • Wang X.B., J.E. Dacres, X. Yang, L. Lis, V.M. Bedell, L.S. Wang, and S.R. Kass. 2003. "Photodetachment of Zwitterions: Probing Intramolecular Coulomb Repulsion and Attraction in the Gas Phase Using Mono- Decarboxylated Pyridinium Dicarboxylates. Implications on the Mechanism of Orotidine 5' -Monophosphate Decarboxylase." Journal of the American Chemical Society 125, no. 22:6814-6826. PNNL-SA-39725.
  • Wang X.B., S. Niu, X. Yang, S.K. Ibrahim, C.J. Pickett, T. Ichiye, and L. Wang. 2003. "Probing the Intrinsic Electronic Structure of the Cubane [4Fe-4S] Cluster: Nature's Favorite Cluster for Electron Transfer and Storage." Journal of the American Chemical Society 125, no. 46:14072-14081. PNNL-SA-39855.
  • Wang X.B., X. Yang, J.B. Nicholas, and L. Wang. 2003. "Photodetachment of Hydrated Oxalate Dianions in the Gas Phase, C2042-(H2O)(n) (n=3-40): From Solvated Clusters to Nanodroplet." Journal of Chemical Physics 119, no. 7:3631-3640. PNNL-SA-39724.
  • Yang X., M. Razavet, X.B. Wang, C.J. Pickett, and L.S. Wang. 2003. "Probing The Electronic Structure of the Di-iron Subsite of [Fe] -hydrogenase: A Photoelectron Spectroscopic Study of Fe(I)- Fe(I) Model Complexes." Journal of Physical Chemistry A 107. PNNL-SA-39721.
  • Yang X., X.B. Wang, and L. Wang. 2003. "Collision-induced Symmetric Fission of Doubly-charged Cubelike [Fe4S4X4](2-) Clusters." International Journal of Mass Spectrometry 228, no. 2-3:797-805. PNNL-SA-39720.
  • Yang X., X.B. Wang, L.S. Wang, S. Niu, and T. Ichiye. 2003. "On the Electronic Structures of Gaseous Transition Metal Halide Complexes, FeX4- and MX3- (M=Mn, Fe, Co, Ni, X=C1, Br) Using Photoelectron Spectroscopy and Density Functional Calculations." Journal of Chemical Physics 119, no. 16:8311-8320. PNNL-SA-40012. doi:10.1063/1.1610431
  • Yang X., X.B. Wang, Y. Fu, and L.S. Wang. 2003. "On The Electronic Structure of [1Fe] Fe-S Complexes From Anionic Photoelectron Spectroscopy." Journal of Physical Chemistry A 107, no. 11:1703-1709. PNNL-SA-39723.

2001

  • Wang X.B., E.R. Vorpagel, X. Yang, and L.S. Wang. 2001. "Experimental and Theoretical Investigations of the Stability, Energetics, and Structures of H2PO4?, H2P2O72?, and H3P3O102? in the Gas Phase." Journal of Physical Chemistry A 105, no. 45:10468-10474. PNNL-SA-45042. doi:10.1021/jp013244u
  • Wang X.B., X. Yang, J.B. Nicholas, and L.S. Wang. 2001. "Bulk-Like Features in the Photoemission Spectra of Hydrated Doubly Charged Anion Clusters." Science 294, no. 5545:1322-1325. PNNL-SA-35319.

2000

  • Skurski P., J. Simons, X.B. Wang, and L.S. Wang. 2000. "Experimental and Theoretical Investigations of the Stability of Two Small Gaseous Dicarboxylate Dianions: Acetylene Dicarboxylate and Succinate." Journal of the American Chemical Society 122, no. 18:4499-4507. PNNL-SA-32859.
  • Wang L.S., and X.B. Wang. 2000. "Experimental Observation of a Very High Second Electron Affinity for ZrF6 from Photodetachment of Gaseous ZrF62- Doubly Charged Anions." Journal of Physical Chemistry A 104, no. 19:4429-4432. PNNL-SA-32481.
  • Wang L.S., and X.B. Wang. 2000. "Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy." Journal of Physical Chemistry A 104, no. 10:1978-1990. PNNL-SA-32422.
  • Wang L.S., and X.B. Wang. 2000. "Probing the Electronic Structure and Metal-Metal Bond of Re2Cl82- in the Gas Phase." Journal of the American Chemical Society 122, no. 9:2096-2100. PNNL-SA-32540.
  • Wang X.B., and L.S. Wang. 2000. "Photodetachment of Multiply Charged Anions: The Electronic Structure of Gaseous Square-Planar Trasnition Metal Complexes PtX42- (X=Cl, Br)." Journal of the American Chemical Society 122, no. 10:2339-2345. PNNL-SA-32223.
  • Wang X.B., and L.S. Wang. 2000. "Probing the Electronic Structure of Redox Species and Direct Determination of Intrinsic Reorganization Energies of Electron Transfer Reactions." Journal of Chemical Physics 112, no. 16:6959-6962. PNNL-SA-32554.
  • Wang X.B., and L.S. Wang. 2000. "The Electronic Structure and Electron Affinities of Higher Chlorine Oxide Radicals ClOx (x = 2-4) from Photoelectron Spectroscopy of ClOx- Anions." Journal of Chemical Physics 113, no. 24:10928-10933. PNNL-SA-34043.
  • Wang X.B., J.B. Nicholas, and L.S. Wang. 2000. "Electronic Instability of Isolated SO42- and its Solvation Stabilization." Journal of Chemical Physics 113, no. 24:10837-10840. PNNL-SA-34044.
  • Wang X.B., J.B. Nicholas, and L.S. Wang. 2000. "Intramolecular Coulomb Repulsion and Anisotropies of the Repulsive Coulomb Barrier in Multiply Charged Anions." Journal of Chemical Physics 113, no. 2:653-661. PNNL-SA-33216.

1999

  • Ding C., X.B. Wang, and L.S. Wang. 1999. "Photodetachment Photoelectron Spectroscopy of Doubly Charged Anions: S2O82-." Journal of Chemical Physics 110, no. 8:3635-3638. PNNL-SA-30624.
  • Nicholas J.B., L.S. Wang, and X.B. Wang. 1999. "Photoelectron Spectroscopy and Theoretical Calculations of S04 and HS04: Confirmation of High Electron Affinities of S04 and HS04." Journal of Physical Chemistry A 104, no. 3:504-508. PNNL-SA-32007.
  • Rao B.K., P. Jena, X.B. Wang, and L.S. Wang. 1999. "Origin of the unusual stability of MnO4-." Chemical Physics Letters 312, no. 5-6:598-605. PNNL-SA-32519.
  • Wang L.S., and X.B. Wang. 1999. "Experimental Search for the Smallest Stable Multiply Charged Anions in the Gas Phase." Physical Review Letters 83, no. 17:3402-3405. PNNL-SA-31429.
  • Wang L.S., C. Ding, X.B. Wang, and S.E. Barlow. 1999. "Photodetachment Photoelectron Spectroscopy of Multiply Charged Anions Using Electrospray Ionization." Review of Scientific Instruments 70, no. 4:1957-1966. PNNL-SA-30584.
  • Wang X.B., and L.S. Wang. 1999. "Observation of Negative Electron-Binding Energy in a Molecule." Nature 400, no. 6741:245-248. PNNL-SA-31117.
  • Wang X.B., and L.S. Wang. 1999. "Photodetachment of Free Hexahalogenometallate Doubly Charged Anions in the Gas Phase: [ML6]2-, (M = Re, Os, Ir, PT; L= Cl and Br)." Journal of Chemical Physics 111, no. 10:4497-4509. PNNL-SA-31189.
  • Wang X.B., and L.S. Wang. 1999. "Vibrationally Resolved Photoelectron Spectroscopy of PO3- and the Electronic Structure of PO3." Chemical Physics Letters 313, no. 1-2:179-183. PNNL-SA-31209.
  • Wang X.B., C. Ding, and L.S. Wang. 1999. "Electron Tunneling through the Repulsive Coulomb Barrier in Photodetachment of Multiply Charged Anions." Chemical Physics Letters 307, no. 5-6:391-396. PNNL-SA-30385.
  • Wang X.B., C. Ding, and L.S. Wang. 1999. "High Resolution Photoelectron Spectroscopy of C60(-). Inelastic Loss and Thermionic Emission." Journal of Chemical Physics 110, no. 17:8217-8220. PNNL-SA-30623.
  • Wang X.B., C. Ding, J.B. Nicholas, D.A. Dixon, and L.S. Wang. 1999. "Investigation of Free Singly and Doubly Charged Alkali Metal-Sulfate Ion Pairs: M+ (SO42-) and [M+(SO42-)2 (M = Na, K)]." Journal of Physical Chemistry A 103, no. 18:3423-3429. PNNL-SA-30719.
  • Wang X.B., C. Ding, L.S. Wang, A.I. Boldyrev, and J. Simons. 1999. "First Experimental Photoelectron Spectra of Superhalogens and Their Theoretical Interpretations." Journal of Chemical Physics 110, no. 10:4763-4771. PNNL-SA-30503.

1998

  • Ding C., X.B. Wang, and L.S. Wang. 1998. "Photoelectron Spectroscopy of Double Charged Anions: Intramolecular Coulomb Repulsion and Solvent Stabilization." Journal of Physical Chemistry A 102, no. 45:8633-8636. PNNL-SA-30149.
  • Ding C., X.B. Wang, J.B. Nicholas, and L.S. Wang. 1998. "Probing the Potential Barriers and Intramolecular Electrostatic Interactions in Freely Doubly Charged Anions." Physical Review Letters 81, no. 13:2667-2670. PNNL-SA-30044.
  • Wang X.B., C. Ding, and L.S. Wang. 1998. "Photodetachment Spectroscopy of A Doubly Charged Anion: Direct Observation of the Repulsive Coulomb Barrier." Physical Review Letters 81, no. 16:3351-3354. PNNL-SA-29875.
  • Wu H., X. Li, X.B. Wang, C. Ding, and L. Wang. 1998. "Al3Oy(y=0-5) Clusters: Sequential Oxidation, Metal-to-Oxide Transformation, and Photoisomerization." Journal of Chemical Physics 109, no. 2:449-458. PNNL-SA-29725.

1997

  • Wang X.B., and L.S. Wang. 1997. "Electronic Structure and Photoelectron Spectroscopy of A1Si Mixed Dimer." Journal of Chemical Physics 107, no. 19:7667-7672. PNWD-SA-4464.

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