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Fundamental and Computational Sciences Directorate

Staff information

Xue-Bin Wang

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

PNNL Publications


  • Wang XB. 2017. "Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy." Journal of Physical Chemistry A 121(7):1389-1401.  doi:10.1021/acs.jpca.6b09784


  • Hou GL, B Chen, WJ Transue, D Hrovat, CC Cummins, W Borden, and XB 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(31):6228-6235.  doi:10.1021/acs.jpca.6b06343
  • Hou GL, B Chen, WJ Transue, D Hrovat, CC Cummins, W Borden, and XB Wang. 2016. "Negative Ion Photoelectron Spectroscopy of P2N3-: Electron Affinity and Electronic Structures of P2N3·." Chemical Science 7(7):4667-4675.  doi:10.1039/C5SC04667J
  • Hou GL, LJ Li, SH Li, ZM Sun, X Gao, and XB 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(28):18683-18686.  doi:10.1039/c6cp03978b
  • Beletskiy EV, XB Wang, and SR 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(42):8309-8316.  doi:10.1021/acs.jpca.6b08438
  • Castro KP, TT Clikeman, NJ DeWeerd, EV Bukovsky, KC Rippy, IV Kuvychko, GL Hou, YS Chen, XB Wang, SH Strauss, and OV Boltalina. 2016. "Incremental Tuning Up of Fluorous Phenazine Acceptors." Chemistry - A European Journal 22(12):3930-3936.  doi:10.1002/chem.201504122
  • Hou GL, M Valiev, and XB Wang. 2016. "Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications." Journal of Physical Chemistry A 120(15):2342-2349.  doi:10.1021/acs.jpca.6b01166
  • Hou GL, XT Kong, M Valiev, L Jiang, and XB 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(5):3628-3637.  doi:10.1039/C5CP05974G
  • Hrovat D, GL Hou, B Chen, XB 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(2):1142-1150.  doi:10.1039/c5sc03542b
  • Liu X, GL Hou, XB 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(18):2854-2862.  doi:10.1021/acs.jpca.6b02711
  • Qin Z, GL Hou, Z Yang, M Valiev, and XB 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(21):4969076.  doi:10.1063/1.4969076
  • Rippy KC, EV Bukovsky, TT Clikeman, YS Chen, GL Hou, XB Wang, A Popov, OV Boltalina, and SH Strauss. 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(3):874-877.  doi:10.1002/chem.201504291
  • Shokri A, XB Wang, Y Wang, GA O'Doherty, and SR 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(10):1661-1668.  doi:10.1021/acs.jpca.5b12286
  • Transue WJ, A Velian, M Nava, MA Martin-Drummel, CC Womack, J Jiang, GL Hou, XB Wang, MC McCarthy, RW Field, and CC Cummins. 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(21):6731-6734.  doi:10.1021/jacs.6b03910
  • Valiev M, S Deng, and XB 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(8):1518-1525.  doi:10.1021/acs.jpcb.5b07257
  • Wen H, GL Hou, YR Liu, XB 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(26):17470-17482.  doi:10.1039/C6CP01542E


  • Deng S, X Kong, and XB Wang. 2015. "Probing the early stages of salt nucleation-experimental and theoretical investigations of sodium/potassium thiocyanate cluster anions." Journal of Chemical Physics 142(2):Article No. 024313.  doi:10.1063/1.4905266
  • Bhaskaran-Nair K, M Valiev, S Deng, WA Shelton, JR, K Kowalski, and XB Wang. 2015. "Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations." Journal of Chemical Physics 143(22):Article No. 224301 . 
  • Clikeman TT, S Deng, AA Popov, XB Wang, SH Strauss, and OV Boltalina. 2015. "Fullerene Cyanation Does Not Always Increase Electron Affinity: Experimental and Theoretical Study." Physical Chemistry Chemical Physics. PCCP 17(1):551-556.  doi:10.1039/C4CP04287E
  • Clikeman TT, EV Bukovsky, XB Wang, YS Chen, G Rumbles, SH Strauss, and OV 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(30):6641-6654.  doi:10.1002/ejoc.201501024
  • Hrovat D, GL Hou, XB 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(28):9094-9099.  doi:10.1021/jacs.5b04416
  • Li WL, Y Li, C Xu, XB Wang, ER Vorpagel, and J Li. 2015. "Periodicity, Electronic Structures, and Bonding of Gold Tetrahalides [AuX4](-) (X = F, CI, Br, I, At, Uus)." Inorganic Chemistry 54(23):11157-11167.  doi:10.1021/acs.inorgchem.5b01489
  • San LK, EV Bukovsky, BW Larson, JB Whitaker, S Deng, N Kopidakis, G Rumbles, AA Popov, YS Chen, XB Wang, OV Boltalina, and SH Strauss. 2015. "A faux hawk fullerene with PCBM-like properties." Chemical Science 6(3):1801-1815.  doi:10.1039/c4sc02970d
  • Sen A, GL Hou, XB 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(35):11626-11631.  doi:10.1021/acs.jpcb.5b07108
  • Sen A, EM Matthews, GL Hou, XB 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(18):Article No. 184307.  doi:10.1063/1.4935171
  • Zhang J, B Zhou, Z Sun, and XB Wang. 2015. "Photoelectron Spectroscopy and Theoretical Studies of Anion-pi Interactions: Binding Strength and Anion Specificity." Physical Chemistry Chemical Physics. PCCP 17(5):3131-3141.  doi:10.1039/C4CP04687K
  • Zhang J, Z Sun, and XB 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(24):6244-6251.  doi:10.1021/acs.jpca.5b03328


  • Deng S, GL Hou, X Kong, M Valiev, and XB Wang. 2014. "Examining the Amine Functionalization in Dicarboxylates: Photoelectron Spectroscopy and Theoretical Studies of Aspartate and Glutamate." Journal of Physical Chemistry A 118(28):5256-5262.  doi:10.1021/jp505439b
  • Deng S, X Kong, GX Zhang, Y Yang, W Zheng, Z Sun, DQ Zhang, and XB Wang. 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(12):2155-2159.  doi:10.1021/jz500869b
  • Wang XB, and SR 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(49):17332-17336.  doi:10.1021/ja510914d
  • Chen B, D Hrovat, S Deng, J Zhang, XB 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(9):3589-3596.  doi:10.1021/ja412433t
  • Chen B, D Hrovat, RC West, S Deng, XB 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(35):12345-12354.  doi:10.1021/ja505582k
  • Clikeman TT, EV Bukovsky, IV Kuvychko, LK San, S Deng, XB Wang, YS Chen, SH Strauss, and OV Boltalina. 2014. "Poly(trifluoromethyl)azulenes: structures and acceptor properties." Chemical Communications 50(47):6263-6266.  doi:10.1039/C4CC00510D
  • Samet M, XB Wang, and SR Kass. 2014. "A Preorganized Hydrogen Bond Network and Its Effect on Anion Stability." Journal of Physical Chemistry A 118(31):5989-5993.  doi:10.1021/jp505308v
  • Shokri A, S Deng, XB Wang, and SR Kass. 2014. "Molecular Recognition: Preparation and Characterization of Two Tripodal Anion Receptors." Organic Chemistry Frontiers 1(1):54-61.  doi:10.1039/C3QO00009E
  • Zhang J, P Yang, Z Sun, and XB Wang. 2014. "Covalently Bound Tetracoordinated Organoborons are Superhalogens: A Combined Negative Ion Photoelectron Spectroscopy and Theoretical Study." Journal of Physical Chemistry A 118(37):8074-8080.  doi:10.1021/jp410009a


  • van der Eide EF, GL Hou, S Deng, H Wen, P Yang, RM Bullock, and XB 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(7):2084-2091.  doi:10.1021/om3011454
  • Bao X, D Hrovat, W Borden, and XB 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(11):4291-4298.  doi:10.1021/ja4005128
  • Clikeman TT, S Deng, S Avdoshenko, XB Wang, AA Popov, SH Strauss, and OV Boltalina. 2013. "Fullerene "Superhalogen" Radicals: The Substituent Effect on Electronic Properties of 1,7,11,24,27-C60X5." Chemistry - A European Journal 19(45):15404-15409.  doi:10.1002/chem.201301234
  • Hou GL, MM Wu, H Wen, QN Sun, XB 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(4):Article No. 044312.  doi:10.1063/1.4816525
  • Hou GL, W Lin, S Deng, J Zhang, W Zheng, F Paesani, and XB 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(5):779-785.  doi:10.1021/jz400108y
  • Kuvychko IV, C Dubceac, S Deng, XB Wang, AA Granovsky, AA Popov, MA Petrukhina, SH Strauss, and OV Boltalina. 2013. "C20H4(C4F8)3: A Fluorine-Containing Annulated Corannulene that Is a Better Electron Acceptor Than C60." Angewandte Chemie International Edition 52(29):7505-7508.  doi:10.1002/anie.201300796
  • Kuvychko IV, KP Castro, S Deng, XB Wang, SH Strauss, and OV Boltalina. 2013. "Taming hot CF3 radicals: incrementally tuned families of polyarene acceptors for air-stable molecular optoelectronics." Angewandte Chemie International Edition 52(18):4871-4874.  doi:10.1002/anie.201300085
  • Larson BW, JB Whitaker, XB Wang, AA Popov, G Rumbles, N Kopidakis, SH Strauss, and OV Boltalina. 2013. "Electron Affinity of Phenyl-C61-Butyric Acid Methyl Ester (PCBM)." Journal of Physical Chemistry C 117(29):14958-14964.  doi:10.1021/jp403312g
  • Shokri A, XB Wang, and SR 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(25):9525-9530.  doi:10.1021/ja4036384
  • Shokri A, Y Wang, GA O'Doherty, XB Wang, and SR 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(47):17919-17924.  doi:10.1021/ja408762r
  • Wen H, GL Hou, SM Kathmann, M Valiev, and XB Wang. 2013. "Communication: Solute Anisotropy Effects in Hydrated Anion and Neutral Clusters." Journal of Chemical Physics 138(3):Article No. 031101.  doi:10.1063/1.4776766
  • Zhang J, D Hrovat, Z Sun, X Bao, W Borden, and XB 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(33):7841-7846.  doi:10.1021/jp406160d


  • Beletskiy EV, JC Schmidt, XB Wang, and SR Kass. 2012. "Three Hydrogen Bond Donor Catalysts: Oxyanion Hole Mimics and Transition State Analogues." Journal of the American Chemical Society 134(45):18534-18537.  doi:10.1021/ja3085862
  • Guo JC, G Hou, SD Li, and XB 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(3):304-308.  doi:10.1021/jz201593z
  • Hou G, H Wen, KA Lopata, W Zheng, K Kowalski, N Govind, XB Wang, and SS Xantheas. 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(26):6356-6360.  doi:10.1002/anie.201201959
  • Kuvychko IV, JB Whitaker, BW Larson, T Folsom, N Shustova, S Avdoshenko, YS Chen, H Wen, XB Wang, L Dunsch, AA Popov, OV Boltalina, and SH Strauss. 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(5):1399-1407.  doi:10.1039/C2SC01133F
  • Murdachaew G, M Valiev, SM Kathmann, and XB Wang. 2012. "Study of Ion Specific Interactions of Alkali Cations with Dicarboxylate Dianions." Journal of Physical Chemistry A 116(9):2055-2061.  doi: 10.1021/jp3012848
  • Shokri A, JC Schmidt, XB Wang, and SR Kass. 2012. "Characterization of a Saturated and Flexible Aliphatic Polyol Anion Receptor." Journal of the American Chemical Society 134(41):16944-16947.  doi:10.1021/ja3075456
  • Shokri A, JC Schmidt, XB Wang, and SR Kass. 2012. "Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds." Journal of the American Chemical Society 134(4):2094-2099.  doi:10.1021/ja2081907


  • Wang XB, and SS Xantheas. 2011. "Photodetachment of Isolated Bicarbonate Anion: Electron Binding Energy of HCO3-." The Journal of Physical Chemistry Letters 2(10):1204-1210.  doi:10.1021/jz200327f
  • Fu Q, J Yang, and XB 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(15):3201-3207.  doi:10.1021/jp1120542
  • Wen H, G Hou, W Huang, N Govind, and XB 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(18):Article No. 184309.  doi:10.1063/1.3658858


  • Wang XB, C Chi, M Zhou, IV Kuvychko, K Seppelt, AA Popov, SH Strauss, OV boltalina, and LS Wang. 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(4):1756-1765. 
  • Wang XB, 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(34):9083-9089. 
  • Wang XB, K Kowalski, LS Wang, and SS 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(12):124306/1-10.  doi:10.1063/1.3360306
  • Wang YL, XB Wang, X Xing, F Wei, J Li, and LS Wang. 2010. "Photoelectron Imaging and Spectroscopy of MI2- (M = Cs, Cu, Au): Evolution from Ionic to Covalent Bonding." Journal of Physical Chemistry A 114(42):11244-11251.  doi:10.1021/jp103173d
  • Xing X, XB Wang, and LS 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(13):4524-4530 .  doi:10.1021/jp1011523


  • Wang XB, and LS Wang. 2009. "Photoelectron Spectroscopy of Multiply Charged Anions." In Annual Review of Physical Chemistry, vol. 60, pp. 105-126.  Annual Reviews, Inc., Palo Alto, CA. 
  • Wang XB, AP Sergeeva, J Yang, X Xing, AI Boldyrev, and LS 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(19):5567-5576. 
  • Wang XB, AP Sergeeva, X Xing, M massaouti, karpuschkin, O Hampe, AI Boldyrev, MM Kappes, and LS Wang. 2009. "Probing the electronic stablility of multiply charged anions:sulfonated pyrene tri- and tetraanions." Journal of the American Chemical Society 131(28):9836-9842. 
  • Wang XB, B Jagoda-Cwiklik, C Chi, X Xing, M Zhou, P Jungwirth, and LS 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(1-3):41-44. 
  • Wang XB, YL wang, J Yang, X Xing, J Li, and LS Wang. 2009. "Evidence of Significant Covalent Bonding in Au(CN)2-." Journal of the American Chemical Society 131(45):16368-16370. 
  • Meyer MM, XB Wang, CA Reed, LS Wang, and SR 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(50):18050-18051.  doi:10.1021/ja908964h
  • Wang XB, JC Werhahn, LS Wang, K Kowalski, A Laubereau, and SS 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(35):9579-9584. 
  • Xing X, XB Wang, and LS Wang. 2009. "Photoelectron Angular Distribution and Molecular Structure in Multiply Charged Anions." Journal of Physical Chemistry A 113(6):945-948. 
  • Xing X, XB Wang, and LS 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(7):Article no. 074301. 


  • Wang XB, and LS 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(7):Art. No. 073108.  doi:10.1063/1.2957610
  • Wang XB, HJ Zhai, X Huang, and LS Wang. 2008. "On The Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster." Journal of Physical Chemistry A 112(43):10962-10967.  doi:10.1021/jp806166h
  • Wang XB, J Yang, and LS Wang. 2008. "Observation of Entropic Effect on Conformation Changes of Complex Systems Under Well-Controlled Temperature Condition." Journal of Physical Chemistry A 112(2):172-175.  doi:10.1021/jp711205z
  • Wang XB, K Matheis, IN Ioffe, AA Goryunkov, J Yang, MM Kappes, and LS Wang. 2008. "High Resolution and Low-Temperature Photoelectron Spectroscopy of an Oxygen-Linked Fullerene Dimer Dianion: C120O2-." Journal of Chemical Physics 128(11):Art. No. 114307. 
  • Wang XB, X Xing, and LS Wang. 2008. "Observation of H-2 Aggregation onto a Doubly Charged Anion in a Temperature-Controlled Ion Trap." Journal of Physical Chemistry A 112(51):13271-13274. 
  • Xing X, XB Wang, and LS Wang. 2008. "Imaging Intramolecular Coulomb Repulsions in Multiply Charged Anions." Physical Review Letters 101(8):Art. no. 083003.  doi:10.1103/PhysRevLett.101.083003
  • Yang J, XB Wang, X Xing, and LS 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(20):Art. No. 201102.  doi:10.1063/1.2938390
  • Yang J, X Xing, XB Wang, LS Wang, AP Sergeeva, and AI 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(9):Art. No. 091102.  doi:10.1063/1.2889001


  • Wang XB, H Woo, J Yang, MM Kappes, and LS 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(48):17684-17689. 
  • Jagoda-Cwiklik B, XB Wang, HK Woo, J Yang, G Wang, M Zhou, P Jungwirth, and LS Wang. 2007. "Microsolvation for the Dicyanamide Anion: [N(CN)2-](H2O)n (n=0-12)." Journal of Physical Chemistry A 111(32):7719-7725. 
  • Waters T, XB Wang, and LS Wang. 2007. "Electroscopy Ionization Photoelectron Spectroscopy: Probing the Electronic Structure of Inorganic Metal Complexes in the Gas Phase." Coordination Chemistry Reviews 251(3-4):474-491. 


  • Wang XB, H Woo, B Jagoda-Cwiklik, P Jungwirth, and LS Wang. 2006. "First Steps Towards Dissolution of NaSO4- by Water." Physical Chemistry Chemical Physics. PCCP 8(37):4294-4296. 
  • Wang XB, H Woo, LS 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(15):5047-5050.  doi:10.1021/jp060138p
  • Wang XB, H Woo, X Huang, MM Kappes, and LS Wang. 2006. "Direct Experimental Probe of the On-Site Coulomb Repulsion in the Doubly Charged Fullerene Anion C702-." Physical Review Letters 96:143002-1-4.  doi:10.1103/PhysRevLett.96.143002
  • Wang XB, Y Wang, H Woo, J Li, G Wu, and LS 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(1-3):230-238. 
  • Waters T, XB Wang, H Woo, and LS 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(15):5841-5851.  doi:10.1021/ic060255z
  • Waters T, H Woo, XB Wang, and LS 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(13):4282-4291.  doi:10.1021/ja056342s
  • Waters T, X Huang, XB Wang, H Woo, RA O'Hair, AG Wedd, and LS 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(37):10737-10741.  doi:10.1021/jp063594m
  • Woo H, XB Wang, KC Lau, and LS 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(25):7801-7805.  doi:10.1021/jp0616009
  • Woo H, KC Lau, XB Wang, and LS Wang. 2006. "Observation of Cysteine Thiolate and -S...H-O Intermolecular Hydrogen Bond." Journal of Physical Chemistry A 110(46):12603-12606. 
  • Yang X, XB Wang, YJ FU, and LS Wang. 2006. "Probing The Electronic Structure of Fe-S Clusters: Ubiquitous Electron Transfer Centers in Metalloproteins Using Anion Photoelectron Spectroscopy in the Gas Phase." Chapter 2 in Principles of Mass Spectrometry Applied to Biomolecules: Wiley-Interscience Series on Mass Spectrometry, ed. J. Laskin and C. Lifshitz, pp. 63-118.  John Wiley & Sons Inc., New York, NY. 


  • Wang XB, B Dai, H Woo, and LS 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(37):6022-6024. 
  • Wang XB, H Woo, and LS Wang. 2005. "Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60- Anions." Journal of Chemical Physics 123(5):051106-1-4. 
  • Wang XB, H Woo, B Kiran, and LS Wang. 2005. "Photoelectron Spectroscopy and Electronic Structures of Fullerene Oxides: C60Ox- (x=1-3)." Journal of Physical Chemistry A 109(49):11089-11092. 
  • Wang XB, H Woo, K Boggavarapu, and LS Wang. 2005. "Observation of Weak C-H...O Hydrogen Bonding by Unactivated Alkanes." Angewandte Chemie International Edition 44(31):4968-4972.  doi:10.1002/anie.200501349
  • Elliott BM, E Koyle, AI Boldyrev, XB Wang, and LS 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(50):11560-11567. 
  • Fu Y, X Yang, XB Wang, and LS 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(9):1815-1820. 
  • Minofar B, L Vrbka, M Mucha, P Jungwirth, X Yang, XB Wang, Y Fu, and LS Wang. 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(23):5042-5049. 
  • Waters T, XB Wang, S Li, B Kiran, DA Dixon, and LS 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(51):11771-11780. 
  • Woo H, XB Wang, B Kiran, and LS Wang. 2005. "Temperature-Dependent Photoelectron Spectroscopy of Methyl-Benzoate Anions: Observation of Steric Effect in Ortho-Methyl-Benzoate." Journal of Physical Chemistry A 109(50):11395-11400. 
  • Woo H, XB Wang, LS Wang, and KC 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(47):10633-10637. 
  • Zhai HJ, X Huang, T Waters, XB Wang, RA O'Hair, AG Wedd, and LS 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(46):10512-10520.  doi:10.1021/jp055122y


  • Alexandrova AN, AI Boldyrev, Y Fu, X Yang, XB Wang, and LS Wang. 2004. "Structure of the NaxC1x+1- (x=1-4) Clusters via AB Initio Genetic Algorithm and Photoelectron Spectroscopy." Journal of Chemical Physics 121(12):5709-5719. 
  • FU YJ, X Yang, XB Wang, and LS Wang. 2004. "Terminal Ligand Influence on the Electronic Structure and Intrinsic Redox Properties of the [Fe4S4]2+ Cubane Clusters." Inorganic Chemistry 43(12):3647-3655. 
  • Infante IA, L Visscher, XB Wang, RA O'Hair, AG Wedd, J Li, DA Dixon, and LS Wang. 2004. "Photoelectron Spectroscopy of Free Polyoxoanions Mo6O19 2- and W6O19 2- in the Gas Phase." Journal of Physical Chemistry A 108(46):10089-10093. 
  • Minofar B, M Mucha, P Jungwirth, X Yang, Y Fu, XB Wang, and LS Wang. 2004. "Bulk Versus Interfacial Aqueous Solvation of Dicarboxylate Dianions." Journal of the American Chemical Society 126(37):11691-11698. 
  • Niu S, XB Wang, X Yang, LS 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(32):6750 -6757. 
  • Waters T, XB Wang, X Yang, LY Zhang, RA O'Hair, LS Wang, and AG 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(16):5119-5129. 
  • Yang X, XB Wang, ER Vorpagel, and LS 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(51):17588-17592. 
  • Yang X, K Boggavarapu, X Wang, LS 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(39):7820-7826. 
  • Yang X, Y Fu, XB Wang, P Slavicek, M Mucha, P Jungwirth, and LS Wang. 2004. "Solvent-Mediated Folding of a Doubly Charged Anion." Journal of the American Chemical Society 126(3):876-883. 
  • Zhai HJ, X Yang, Y Fu, XB Wang, and LS 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(27):8413-8420. 


  • Wang XB, JE Dacres, X Yang, KM Broadus , L Lis, LS Wang, and SR 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(1):296-304. 
  • Wang XB, JE Dacres, X Yang, L Lis, VM Bedell, LS Wang, and SR 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(22):6814-6826. 
  • Wang XB, S Niu, X Yang, SK Ibrahim, CJ Pickett, T Ichiye, and LS 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(46):14072-14081. 
  • Wang XB, XI Yang, JB Nicholas, and LS 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(7):3631-3640. 
  • Niu S, XB Wang, JA Nichols, LS 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(16):2898-2907. 
  • Schroeder D, RA Brown, P Schwerdtfeger, XB Wang, X Yang, LS Wang, and H Schwarz. 2003. "Gold Dichloride and Gold Dibromide with Gold Atoms in Three Different Oxidation States." Angewandte Chemie International Edition 42(3):311. 
  • Yang X, XB Wang, LS 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(16):8311-8320.  doi:10.1063/1.1610431
  • Yang X, XB Wang, Y Fu, and LS Wang. 2003. "On The Electronic Structure of [1Fe] Fe-S Complexes From Anionic Photoelectron Spectroscopy." Journal of Physical Chemistry A 107(11):1703-1709. 
  • Yang X, XB Wang, and LS Wang. 2003. "Collision-induced Symmetric Fission of Doubly-charged Cubelike [Fe4S4X4](2-) Clusters." International Journal of Mass Spectrometry 228(2-3):797-805. 
  • Yang X, M Razavet, XB Wang, CJ Pickett, and LS 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 107:4612-4618. 


  • Wang XB, X Yang, JB Nicholas, and LS Wang. 2001. "Bulk-Like Features in the Photoemission Spectra of Hydrated Doubly Charged Anion Clusters." Science 294(5545):1322-1325. 
  • Wang XB, ER Vorpagel, X Yang, and LS 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(45):10468-10474.  doi:10.1021/jp013244u


  • Wang XB, JB Nicholas, and LS Wang. 2000. "Electronic Instability of Isolated SO42- and its Solvation Stabilization ." Journal of Chemical Physics 113(24):10837-10840. 
  • Wang XB, and LS 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(16):6959-6962. 
  • Wang XB, JB Nicholas, and LS Wang. 2000. "Intramolecular Coulomb Repulsion and Anisotropies of the Repulsive Coulomb Barrier in Multiply Charged Anions." Journal of Chemical Physics 113(2):653-661. 
  • Wang XB, and LS 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(10): 2339-2345. 
  • Wang XB, and LS 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(24):10928-10933. 
  • Skurski P, J Simons, XB Wang, and LS 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(18):4499-4507. 
  • Wang LS, and XB Wang. 2000. "Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy." Journal of Physical Chemistry A 104(10):1978-1990. 
  • Wang LS, and XB Wang. 2000. "Probing the Electronic Structure and Metal-Metal Bond of Re2Cl82- in the Gas Phase." Journal of the American Chemical Society 122(9):2096-2100. 
  • Wang LS, and XB 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(19):4429-4432. 


  • Wang XB, and LS Wang. 1999. "Observation of Negative Electron-Binding Energy in a Molecule." Nature 400(6741):245-248. 
  • Wang XB, and LS 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(10):4497-4509. 
  • Wang XB, and LS Wang. 1999. "Vibrationally Resolved Photoelectron Spectroscopy of PO3- and the Electronic Structure of PO3." Chemical Physics Letters 313(1-2):179-183. 
  • Wang XB, CF Ding, JB Nicholas, DA Dixon, and LS 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(18):3423-3429. 
  • Wang XB, CF Ding, and LS Wang. 1999. "Electron Tunneling through the Repulsive Coulomb Barrier in Photodetachment of Multiply Charged Anions." Chemical Physics Letters 307(5-6):391-396. 
  • Wang XB, CF Ding, and LS Wang. 1999. "High Resolution Photoelectron Spectroscopy of C60(-). Inelastic Loss and Thermionic Emission." Journal of Chemical Physics 110(17):8217-8220. 
  • Wang XB, CF Ding, LS Wang, AI Boldyrev, and J Simons. 1999. "First Experimental Photoelectron Spectra of Superhalogens and Their Theoretical Interpretations." Journal of Chemical Physics 110(10):4763-4771. 
  • Ding CF, XB Wang, and LS Wang. 1999. "Photodetachment Photoelectron Spectroscopy of Doubly Charged Anions: S2O82-." Journal of Chemical Physics 110(8):3635-3638. 
  • Nicholas JB, LS Wang, and XB 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(3):504-508. 
  • Rao BK, P Jena, XB Wang, and LS Wang. 1999. "Origin of the unusual stability of MnO4-." Chemical Physics Letters 312(5-6):598-605. 
  • Wang LS, and XB Wang. 1999. "Experimental Search for the Smallest Stable Multiply Charged Anions in the Gas Phase." Physical Review Letters 83(17):3402-3405. 
  • Wang LS, CF Ding, XB Wang, and SE Barlow. 1999. "Photodetachment Photoelectron Spectroscopy of Multiply Charged Anions Using Electrospray Ionization." Review of Scientific Instruments 70(4):1957-1966. 


  • Wang XB, CF Ding, and LS Wang. 1998. "Photodetachment Spectroscopy of A Doubly Charged Anion: Direct Observation of the Repulsive Coulomb Barrier." Physical Review Letters 81(16):3351-3354 . 
  • Ding CF, XB Wang, and LS Wang. 1998. "Photoelectron Spectroscopy of Double Charged Anions: Intramolecular Coulomb Repulsion and Solvent Stabilization." Journal of Physical Chemistry A 102(45):8633-8636. 
  • Ding CF, XB Wang, JB Nicholas, and LS Wang. 1998. "Probing the Potential Barriers and Intramolecular Electrostatic Interactions in Freely Doubly Charged Anions." Physical Review Letters 81(13):2667-2670. 

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