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Prendergast, David

TitlePhysicist Staff Sci/Engr
InstitutionLawrence Berkeley National Lab
DepartmentMolecular Foundry
Address1 Cyclotron Road
Berkeley CA 94720
Phone510/486-4948
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    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help.
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    1. Greer DR, Stolberg MA, Kundu J, Spencer RK, Pascal T, Prendergast D, Balsara NP, Zuckermann RN. Universal Relationship between Molecular Structure and Crystal Structure in Peptoid Polymers and Prevalence of the cis Backbone Conformation. J Am Chem Soc. 2018 Jan 17; 140(2):827-833. PMID: 29309136.
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    2. Pham TA, Zhang X, Wood BC, Prendergast D, Ptasinska S, Ogitsu T. Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces. J Phys Chem Lett. 2018 Jan 04; 9(1):194-203. PMID: 29240441.
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    3. Li L, Pascal TA, Connell JG, Fan FY, Meckler SM, Ma L, Chiang YM, Prendergast D, Helms BA. Molecular understanding of polyelectrolyte binders that actively regulate ion transport in sulfur cathodes. Nat Commun. 2017 Dec 22; 8(1):2277. PMID: 29273748.
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    4. Gent WE, Lim K, Liang Y, Li Q, Barnes T, Ahn SJ, Stone KH, McIntire M, Hong J, Song JH, Li Y, Mehta A, Ermon S, Tyliszczak T, Kilcoyne D, Vine D, Park JH, Doo SK, Toney MF, Yang W, Prendergast D, Chueh WC. Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides. Nat Commun. 2017 Dec 12; 8(1):2091. PMID: 29233965.
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    5. Zheng X, Zhang B, De Luna P, Liang Y, Comin R, Voznyy O, Han L, García de Arquer FP, Liu M, Dinh CT, Regier T, Dynes JJ, He S, Xin HL, Peng H, Prendergast D, Du X, Sargent EH. Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption. Nat Chem. 2018 Feb; 10(2):149-154. PMID: 29359759.
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    6. Wan LF, Liu YS, Cho ES, Forster JD, Jeong S, Wang HT, Urban JJ, Guo J, Prendergast D. Atomically Thin Interfacial Suboxide Key to Hydrogen Storage Performance Enhancements of Magnesium Nanoparticles Encapsulated in Reduced Graphene Oxide. Nano Lett. 2017 Sep 13; 17(9):5540-5545. PMID: 28762272.
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    7. Lam RK, Shih O, Smith JW, Sheardy AT, Rizzuto AM, Prendergast D, Saykally RJ. Erratum: "Electrokinetic detection for x-ray spectra of weakly interacting liquids: n-decane and n-nonane" [J. Chem. Phys. 140, 234202 (2014)]. J Chem Phys. 2017 Jun 28; 146(24):249902. PMID: 28668025.
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    8. Zürch M, Chang HT, Kraus PM, Cushing SK, Borja LJ, Gandman A, Kaplan CJ, Oh MH, Prell JS, Prendergast D, Pemmaraju CD, Neumark DM, Leone SR. Ultrafast carrier thermalization and trapping in silicon-germanium alloy probed by extreme ultraviolet transient absorption spectroscopy. Struct Dyn. 2017 Jul; 4(4):044029. PMID: 28653020.
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    9. Zürch M, Chang HT, Borja LJ, Kraus PM, Cushing SK, Gandman A, Kaplan CJ, Oh MH, Prell JS, Prendergast D, Pemmaraju CD, Neumark DM, Leone SR. Direct and simultaneous observation of ultrafast electron and hole dynamics in germanium. Nat Commun. 2017 Jun 01; 8:15734. PMID: 28569752.
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    10. Altman AB, Pemmaraju CD, Alayoglu S, Arnold J, Booth CH, Braun A, Bunker CE, Herve A, Minasian SG, Prendergast D, Shuh DK, Tyliszczak T. Chemical and Morphological Inhomogeneity of Aluminum Metal and Oxides from Soft X-ray Spectromicroscopy. Inorg Chem. 2017 May 15; 56(10):5710-5719. PMID: 28471186.
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    11. Closser KD, Ogletree DF, Naulleau P, Prendergast D. The importance of inner-shell electronic structure for enhancing the EUV absorption of photoresist materials. J Chem Phys. 2017 Apr 28; 146(16):164106. PMID: 28456207.
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    12. Attar AR, Bhattacherjee A, Pemmaraju CD, Schnorr K, Closser KD, Prendergast D, Leone SR. Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction. Science. 2017 04 07; 356(6333):54-59. PMID: 28386006.
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    13. Pascal TA, Villaluenga I, Wujcik KH, Devaux D, Jiang X, Wang DR, Balsara N, Prendergast D. Liquid Sulfur Impregnation of Microporous Carbon Accelerated by Nanoscale Interfacial Effects. Nano Lett. 2017 Apr 12; 17(4):2517-2523. PMID: 28290694.
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    14. Liang Y, Vinson J, Pemmaraju S, Drisdell WS, Shirley EL, Prendergast D. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory. Phys Rev Lett. 2017 Mar 03; 118(9):096402. PMID: 28306298.
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    15. Doris SE, Ward AL, Baskin A, Frischmann PD, Gavvalapalli N, Chénard E, Sevov CS, Prendergast D, Moore JS, Helms BA. Macromolecular Design Strategies for Preventing Active-Material Crossover in Non-Aqueous All-Organic Redox-Flow Batteries. Angew Chem Int Ed Engl. 2017 Feb 01; 56(6):1595-1599. PMID: 28071835.
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    16. Pascal TA, Wujcik KH, Wang DR, Balsara NP, Prendergast D. Thermodynamic origins of the solvent-dependent stability of lithium polysulfides from first principles. Phys Chem Chem Phys. 2017 Jan 04; 19(2):1441-1448. PMID: 27982155.
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    17. Lackner F, Chatterley AS, Pemmaraju CD, Closser KD, Prendergast D, Neumark DM, Leone SR, Gessner O. Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy. J Chem Phys. 2016 Dec 21; 145(23):234313. PMID: 28010094.
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    18. Chen X, Choing SN, Aschaffenburg DJ, Pemmaraju CD, Prendergast D, Cuk T. The Formation Time of Ti-O• and Ti-O•-Ti Radicals at the n-SrTiO3/Aqueous Interface during Photocatalytic Water Oxidation. J Am Chem Soc. 2017 02 08; 139(5):1830-1841. PMID: 27997159.
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    19. Kundu J, Pascal T, Prendergast D, Whitelam S. Selective gas capture via kinetic trapping. Phys Chem Chem Phys. 2016 Aug 21; 18(31):21760-6. PMID: 27435033.
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    20. Wan LF, Wright J, Perdue BR, Fister TT, Kim S, Apblett CA, Prendergast D. Revealing electronic structure changes in Chevrel phase cathodes upon Mg insertion using X-ray absorption spectroscopy. Phys Chem Chem Phys. 2016 Jun 29; 18(26):17326-9. PMID: 27314253.
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    21. De Jesus LR, Horrocks GA, Liang Y, Parija A, Jaye C, Wangoh L, Wang J, Fischer DA, Piper LF, Prendergast D, Banerjee S. Mapping polaronic states and lithiation gradients in individual V2O5 nanowires. Nat Commun. 2016 Jun 28; 7:12022. PMID: 27349567.
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    22. Fioretti AN, Schwartz CP, Vinson J, Nordlund D, Prendergast D, Tamboli AC, Caskey CM, Tuomisto F, Linez F, Christensen ST, Toberer ES, Lany S, Zakutayev A. Understanding and Control of Bipolar Self-Doping in Copper Nitride. J Appl Phys. 2016 05 14; 119(18). PMID: 27746508.
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    23. Herlihy DM, Waegele MM, Chen X, Pemmaraju CD, Prendergast D, Cuk T. Detecting the oxyl radical of photocatalytic water oxidation at an n-SrTiO3/aqueous interface through its subsurface vibration. Nat Chem. 2016 Jun; 8(6):549-55. PMID: 27219698.
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    24. Caskey CM, Holder A, Shulda S, Christensen ST, Diercks D, Schwartz CP, Biagioni D, Nordlund D, Kukliansky A, Natan A, Prendergast D, Orvananos B, Sun W, Zhang X, Ceder G, Ginley DS, Tumas W, Perkins JD, Stevanovic V, Pylypenko S, Lany S, Richards RM, Zakutayev A. Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures. J Chem Phys. 2016 Apr 14; 144(14):144201. PMID: 27083713.
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    25. Schwartz CP, Prendergast D. Communication: On the difficulty of reproducibly measuring PbCl2 X-ray absorption spectra. J Chem Phys. 2015 Sep 21; 143(11):111102. PMID: 26395677.
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    26. Drisdell WS, Poloni R, McDonald TM, Pascal TA, Wan LF, Das Pemmaraju C, Vlaisavljevich B, Odoh SO, Neaton JB, Long JR, Prendergast D, Kortright JB. Probing the mechanism of CO2 capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy. Phys Chem Chem Phys. 2015 Sep 07; 17(33):21448-57. PMID: 26219236.
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    27. Smith JW, Lam RK, Shih O, Rizzuto AM, Prendergast D, Saykally RJ. Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy. J Chem Phys. 2015 Aug 28; 143(8):084503. PMID: 26328852.
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    28. Thöle F, Wan LF, Prendergast D. Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective. Phys Chem Chem Phys. 2015 Sep 21; 17(35):22548-51. PMID: 26284789.
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    29. Altman AB, Pemmaraju CD, Camp C, Arnold J, Minasian SG, Prendergast D, Shuh DK, Tyliszczak T. Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes – Al K-Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes. J Am Chem Soc. 2015 Aug 19; 137(32):10304-16. PMID: 26258886.
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    30. Li C, Ward AL, Doris SE, Pascal TA, Prendergast D, Helms BA. Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries. Nano Lett. 2015 Sep 09; 15(9):5724-9. PMID: 26237233.
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    31. Pascal TA, Pemmaraju CD, Prendergast D. X-ray spectroscopy as a probe for lithium polysulfide radicals. Phys Chem Chem Phys. 2015 Mar 28; 17(12):7743-53. PMID: 25714776.
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    32. McDonald TM, Mason JA, Kong X, Bloch ED, Gygi D, Dani A, Crocellà V, Giordanino F, Odoh SO, Drisdell WS, Vlaisavljevich B, Dzubak AL, Poloni R, Schnell SK, Planas N, Lee K, Pascal T, Wan LF, Prendergast D, Neaton JB, Smit B, Kortright JB, Gagliardi L, Bordiga S, Reimer JA, Long JR. Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. 2015 Mar 19; 519(7543):303-8. PMID: 25762144.
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    33. Bagge-Hansen M, Wood BC, Ogitsu T, Willey TM, Tran IC, Wittstock A, Biener MM, Merrill MD, Worsley MA, Otani M, Chuang CH, Prendergast D, Guo J, Baumann TF, van Buuren T, Biener J, Lee JR. Potential-induced electronic structure changes in supercapacitor electrodes observed by in operando soft X-ray spectroscopy. Adv Mater. 2015 Mar 04; 27(9):1512-8. PMID: 25503328.
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    34. Velasco-Velez JJ, Wu CH, Pascal TA, Wan LF, Guo J, Prendergast D, Salmeron M. Interfacial water. The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy. Science. 2014 Nov 14; 346(6211):831-4. PMID: 25342657.
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    35. Pemmaraju CD, Copping R, Wang S, Janousch M, Teat SJ, Tyliszcak T, Canning A, Shuh DK, Prendergast D. Bonding and charge transfer in nitrogen-donor uranyl complexes: insights from NEXAFS spectra. Inorg Chem. 2014 Nov 03; 53(21):11415-25. PMID: 25330350.
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    36. Wan LF, Prendergast D. The solvation structure of Mg ions in dichloro complex solutions from first-principles molecular dynamics and simulated X-ray absorption spectra. J Am Chem Soc. 2014 Oct 15; 136(41):14456-64. PMID: 25243732.
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    37. Smith JW, Lam RK, Sheardy AT, Shih O, Rizzuto AM, Borodin O, Harris SJ, Prendergast D, Saykally RJ. X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte. Phys Chem Chem Phys. 2014 Nov 21; 16(43):23568-75. PMID: 25175723.
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    38. Siefermann KR, Pemmaraju CD, Neppl S, Shavorskiy A, Cordones AA, Vura-Weis J, Slaughter DS, Sturm FP, Weise F, Bluhm H, Strader ML, Cho H, Lin MF, Bacellar C, Khurmi C, Guo J, Coslovich G, Robinson JS, Kaindl RA, Schoenlein RW, Belkacem A, Neumark DM, Leone SR, Nordlund D, Ogasawara H, Krupin O, Turner JJ, Schlotter WF, Holmes MR, Messerschmidt M, Minitti MP, Gul S, Zhang JZ, Huse N, Prendergast D, Gessner O. Atomic-Scale Perspective of Ultrafast Charge Transfer at a Dye-Semiconductor Interface. J Phys Chem Lett. 2014 Aug 07; 5(15):2753-9. PMID: 26277975.
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    39. Lam RK, Shih O, Smith JW, Sheardy AT, Rizzuto AM, Prendergast D, Saykally RJ. Electrokinetic detection for X-ray spectra of weakly interacting liquids: n-decane and n-nonane. J Chem Phys. 2014 Jun 21; 140(23):234202. PMID: 24952534.
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    40. Pascal TA, Wujcik KH, Velasco-Velez J, Wu C, Teran AA, Kapilashrami M, Cabana J, Guo J, Salmeron M, Balsara N, Prendergast D. X-ray Absorption Spectra of Dissolved Polysulfides in Lithium-Sulfur Batteries from First-Principles. J Phys Chem Lett. 2014 May 01; 5(9):1547-51. PMID: 26270094.
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    41. Copping R, Jeon B, Pemmaraju CD, Wang S, Teat SJ, Janousch M, Tyliszczak T, Canning A, Grønbech-Jensen N, Prendergast D, Shuh DK. Toward equatorial planarity about uranyl: synthesis and structure of tridentate nitrogen-donor {UO2}2+ complexes. Inorg Chem. 2014 Mar 03; 53(5):2506-15. PMID: 24528285.
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    42. Pascal TA, Boesenberg U, Kostecki R, Richardson TJ, Weng TC, Sokaras D, Nordlund D, McDermott E, Moewes A, Cabana J, Prendergast D. Finite temperature effects on the X-ray absorption spectra of lithium compounds: first-principles interpretation of X-ray Raman measurements. J Chem Phys. 2014 Jan 21; 140(3):034107. PMID: 25669363.
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    43. Drisdell WS, Poloni R, McDonald TM, Long JR, Smit B, Neaton JB, Prendergast D, Kortright JB. Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy. J Am Chem Soc. 2013 Dec 04; 135(48):18183-90. PMID: 24224556.
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    44. Shih O, England AH, Dallinger GC, Smith JW, Duffey KC, Cohen RC, Prendergast D, Saykally RJ. Cation-cation contact pairing in water: guanidinium. J Chem Phys. 2013 Jul 21; 139(3):035104. PMID: 23883058.
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    45. Jiang P, Prendergast D, Borondics F, Porsgaard S, Giovanetti L, Pach E, Newberg J, Bluhm H, Besenbacher F, Salmeron M. Experimental and theoretical investigation of the electronic structure of Cu2O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy. J Chem Phys. 2013 Jan 14; 138(2):024704. PMID: 23320710.
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    46. Liu X, Liu J, Qiao R, Yu Y, Li H, Suo L, Hu YS, Chuang YD, Shu G, Chou F, Weng TC, Nordlund D, Sokaras D, Wang YJ, Lin H, Barbiellini B, Bansil A, Song X, Liu Z, Yan S, Liu G, Qiao S, Richardson TJ, Prendergast D, Hussain Z, de Groot FM, Yang W. Phase transformation and lithiation effect on electronic structure of Li(x)FePO4: an in-depth study by soft X-ray and simulations. J Am Chem Soc. 2012 Aug 22; 134(33):13708-15. PMID: 22835006.
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    47. Lee JR, Whitley HD, Meulenberg RW, Wolcott A, Zhang JZ, Prendergast D, Lovingood DD, Strouse GF, Ogitsu T, Schwegler E, Terminello LJ, van Buuren T. Ligand-mediated modification of the electronic structure of CdSe quantum dots. Nano Lett. 2012 Jun 13; 12(6):2763-7. PMID: 22594309.
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    48. Yang S, Prendergast D, Neaton JB. Tuning semiconductor band edge energies for solar photocatalysis via surface ligand passivation. Nano Lett. 2012 Jan 11; 12(1):383-8. PMID: 22192078.
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    49. Duffin AM, England AH, Schwartz CP, Uejio JS, Dallinger GC, Shih O, Prendergast D, Saykally RJ. Electronic structure of aqueous borohydride: a potential hydrogen storage medium. Phys Chem Chem Phys. 2011 Oct 14; 13(38):17077-83. PMID: 21822506.
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    50. Schultz BJ, Patridge CJ, Lee V, Jaye C, Lysaght PS, Smith C, Barnett J, Fischer DA, Prendergast D, Banerjee S. Imaging local electronic corrugations and doped regions in graphene. Nat Commun. 2011 Jun 28; 2:372. PMID: 21712820.
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    51. Duffin AM, Schwartz CP, England AH, Uejio JS, Prendergast D, Saykally RJ. pH-dependent x-ray absorption spectra of aqueous boron oxides. J Chem Phys. 2011 Apr 21; 134(15):154503. PMID: 21513391.
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    52. Schwartz CP, Fatehi S, Saykally RJ, Prendergast D. Importance of electronic relaxation for inter-coulombic decay in aqueous systems. Phys Rev Lett. 2010 Nov 05; 105(19):198102. PMID: 21231199.
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    53. Yang S, Prendergast D, Neaton JB. Strain-induced band gap modification in coherent core/shell nanostructures. Nano Lett. 2010 Aug 11; 10(8):3156-62. PMID: 20698631.
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    54. Kulik HJ, Marzari N, Correa AA, Prendergast D, Schwegler E, Galli G. Local effects in the X-ray absorption spectrum of salt water. J Phys Chem B. 2010 Jul 29; 114(29):9594-601. PMID: 20604517.
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    55. Schwartz CP, Saykally RJ, Prendergast D. An analysis of the NEXAFS spectra of a molecular crystal: alpha-glycine. J Chem Phys. 2010 Jul 28; 133(4):044507. PMID: 20687663.
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    56. Schwartz CP, Uejio JS, Duffin AM, England AH, Kelly DN, Prendergast D, Saykally RJ. Investigation of protein conformation and interactions with salts via X-ray absorption spectroscopy. Proc Natl Acad Sci U S A. 2010 Aug 10; 107(32):14008-13. PMID: 20660784; PMCID: PMC2922578.
    57. Uejio JS, Schwartz CP, Duffin AM, England A, Prendergast D, Saykally RJ. Monopeptide versus monopeptoid: insights on structure and hydration of aqueous alanine and sarcosine via X-ray absorption spectroscopy. J Phys Chem B. 2010 Apr 08; 114(13):4702-9. PMID: 20235589.
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    58. Fatehi S, Schwartz CP, Saykally RJ, Prendergast D. Nuclear quantum effects in the structure and lineshapes of the N2 near-edge x-ray absorption fine structure spectrum. J Chem Phys. 2010 Mar 07; 132(9):094302. PMID: 20210393.
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    59. Schwartz CP, Uejio JS, Duffin AM, England AH, Prendergast D, Saykally RJ. Auto-oligomerization and hydration of pyrrole revealed by x-ray absorption spectroscopy. J Chem Phys. 2009 Sep 21; 131(11):114509. PMID: 19778131.
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    60. Schwartz CP, Uejio JS, Saykally RJ, Prendergast D. On the importance of nuclear quantum motions in near edge x-ray absorption fine structure spectroscopy of molecules. J Chem Phys. 2009 May 14; 130(18):184109. PMID: 19449910.
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    61. Deslippe J, Dipoppa M, Prendergast D, Moutinho MV, Capaz RB, Louie SG. Electron-hole interaction in carbon nanotubes: novel screening and exciton excitation spectra. Nano Lett. 2009 Apr; 9(4):1330-4. PMID: 19271768.
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    62. Deslippe J, Spataru CD, Prendergast D, Louie SG. Bound excitons in metallic single-walled carbon nanotubes. Nano Lett. 2007 Jun; 7(6):1626-30. PMID: 17508770.
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    63. Prendergast D, Galli G. X-ray absorption spectra of water from first principles calculations. Phys Rev Lett. 2006 Jun 02; 96(21):215502. PMID: 16803246.
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    64. Prendergast D, Grossman JC, Galli G. The electronic structure of liquid water within density-functional theory. J Chem Phys. 2005 Jul 01; 123(1):014501. PMID: 16035849.
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    65. Prendergast D, Grossman JC, Williamson AJ, Fattebert JL, Galli G. Optical properties of silicon clusters in the presence of water: a first principles theoretical analysis. J Am Chem Soc. 2004 Oct 27; 126(42):13827-37. PMID: 15493943.
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