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    PASCAL, TOD

    TitleMaterials Project Sci/Engr
    SchoolLawrence Berkeley National Lab
    DepartmentMolecular Foundry
    Address1 Cyclotron Road
    Berkeley CA 94720
    Phone510/495-8191
    vCardDownload vCard

      Collapse Bibliographic 
      Collapse Publications
      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. 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.
        View in: PubMed
      2. 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.
        View in: PubMed
      3. 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.
        View in: PubMed
      4. 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.
        View in: PubMed
      5. 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.
        View in: PubMed
      6. 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.
        View in: PubMed
      7. 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.
        View in: PubMed
      8. 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.
        View in: PubMed
      9. Pascal TA, Goddard WA. Interfacial thermodynamics of water and six other liquid solvents. J Phys Chem B. 2014 Jun 05; 118(22):5943-56. PMID: 24820859.
        View in: PubMed
      10. 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.
        View in: PubMed
      11. 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.
        View in: PubMed
      12. Shin H, Pascal TA, Goddard WA, Kim H. Scaled effective solvent method for predicting the equilibrium ensemble of structures with analysis of thermodynamic properties of amorphous polyethylene glycol-water mixtures. J Phys Chem B. 2013 Jan 24; 117(3):916-27. PMID: 23256665.
        View in: PubMed
      13. Pascal TA, Schärf D, Jung Y, Kühne TD. On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields. J Chem Phys. 2012 Dec 28; 137(24):244507. PMID: 23277945.
        View in: PubMed
      14. Pascal TA, Goddard WA. Hydrophobic segregation, phase transitions and the anomalous thermodynamics of water/methanol mixtures. J Phys Chem B. 2012 Nov 29; 116(47):13905-12. PMID: 23127123.
        View in: PubMed
      15. Pascal TA, Goddard WA, Maiti PK, Vaidehi N. Role of specific cations and water entropy on the stability of branched DNA motif structures. J Phys Chem B. 2012 Oct 11; 116(40):12159-67. PMID: 22998030.
        View in: PubMed
      16. Jeon J, Kim H, Goddard WA, Pascal TA, Lee GI, Kang JK. The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells. J Phys Chem Lett. 2012 Feb 16; 3(4):556-9. PMID: 26286060.
        View in: PubMed
      17. Pascal TA, Lin ST, Goddard W, Jung Y. Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic. J Phys Chem Lett. 2012 Feb 02; 3(3):294-8. PMID: 26285842.
        View in: PubMed
      18. Jaramillo-Botero A, Nielsen R, Abrol R, Su J, Pascal T, Mueller J, Goddard WA. First-principles-based multiscale, multiparadigm molecular mechanics and dynamics methods for describing complex chemical processes. Top Curr Chem. 2012; 307:1-42. PMID: 21243466.
        View in: PubMed
      19. Mendoza-Cortes JL, Pascal TA, Goddard WA. Design of covalent organic frameworks for methane storage. J Phys Chem A. 2011 Dec 01; 115(47):13852-7. PMID: 21992457.
        View in: PubMed
      20. Pascal TA, Goddard WA, Jung Y. Entropy and the driving force for the filling of carbon nanotubes with water. Proc Natl Acad Sci U S A. 2011 Jul 19; 108(29):11794-8. PMID: 21709268; PMCID: PMC3141970.
      21. Huang SN, Pascal TA, Goddard WA, Maiti PK, Lin ST. Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model. J Chem Theory Comput. 2011 Jun 14; 7(6):1893-901. PMID: 26596450.
        View in: PubMed
      22. Huang M, Pascal TA, Kim H, Goddard WA, Greer JR. Electronic--mechanical coupling in graphene from in situ nanoindentation experiments and multiscale atomistic simulations. Nano Lett. 2011 Mar 09; 11(3):1241-6. PMID: 21309539.
        View in: PubMed
      23. Kühne TD, Pascal TA, Kaxiras E, Jung Y. New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations. J Phys Chem Lett. 2011 Jan 20; 2(2):105-13. PMID: 26295528.
        View in: PubMed
      24. Pascal TA, Lin ST, Goddard WA. Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics. Phys Chem Chem Phys. 2011 Jan 07; 13(1):169-81. PMID: 21103600.
        View in: PubMed
      25. Pascal TA, Karasawa N, Goddard WA. Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite. J Chem Phys. 2010 Oct 07; 133(13):134114. PMID: 20942530.
        View in: PubMed
      26. Shin YS, Ahmad H, Shi Q, Kim H, Pascal TA, Fan R, Goddard WA, Heath JR. Chemistries for patterning robust DNA microbarcodes enable multiplex assays of cytoplasm proteins from single cancer cells. Chemphyschem. 2010 Oct 04; 11(14):3063-9. PMID: 20715281; PMCID: PMC3681607.
      27. Pascal TA, Abrol R, Mittal R, Wang Y, Prasadarao NV, Goddard WA. Experimental validation of the predicted binding site of Escherichia coli K1 outer membrane protein A to human brain microvascular endothelial cells: identification of critical mutations that prevent E. coli meningitis. J Biol Chem. 2010 Nov 26; 285(48):37753-61. PMID: 20851887; PMCID: PMC2988380.
      28. Wang S, Amornwittawat N, Juwita V, Kao Y, Duman JG, Pascal TA, Goddard WA, Wen X. Arginine, a key residue for the enhancing ability of an antifreeze protein of the beetle Dendroides canadensis. Biochemistry. 2009 Oct 13; 48(40):9696-703. PMID: 19746966; PMCID: PMC2760095.
      29. Darwanto A, Theruvathu JA, Sowers JL, Rogstad DK, Pascal T, Goddard W, Sowers LC. Mechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylase. J Biol Chem. 2009 Jun 05; 284(23):15835-46. PMID: 19324873; PMCID: PMC2708880.
      30. Liu P, Theruvathu JA, Darwanto A, Lao VV, Pascal T, Goddard W, Sowers LC. Mechanisms of base selection by the Escherichia coli mispaired uracil glycosylase. J Biol Chem. 2008 Apr 04; 283(14):8829-36. PMID: 18208817; PMCID: PMC2276368.
      31. Maiti PK, Pascal TA, Goddard WA. Understanding DNA based nanostructures. J Nanosci Nanotechnol. 2007 Jun; 7(6):1712-20. PMID: 17654928.
        View in: PubMed
      32. Maiti PK, Pascal TA, Vaidehi N, Heo J, Goddard WA. Atomic-level simulations of seeman DNA nanostructures: the paranemic crossover in salt solution. Biophys J. 2006 Mar 01; 90(5):1463-79. PMID: 16478709; PMCID: PMC1367300.
      33. Maiti PK, Pascal TA, Vaidehi N, Goddard WA. The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number. Nucleic Acids Res. 2004; 32(20):6047-56. PMID: 15550565; PMCID: PMC534617.
      34. Roland I, Minet E, Ernest I, Pascal T, Michel G, Remacle J, Michiels C. Identification of hypoxia-responsive messengers expressed in human microvascular endothelial cells using differential display RT-PCR. Eur J Biochem. 2000 Jun; 267(12):3567-74. PMID: 10848973.
        View in: PubMed

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