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Items: 44

1.

Nuclear Quantum Effects in Hydrophobic Nanoconfinement.

Shrestha BR, Pillai S, Santana A, Donaldson SH Jr, Pascal TA, Mishra H.

J Phys Chem Lett. 2019 Sep 19;10(18):5530-5535. doi: 10.1021/acs.jpclett.9b01835. Epub 2019 Sep 6.

PMID:
31365261
2.

The purported square ice in bilayer graphene is a nanoscale, monolayer object.

Pascal TA, Schwartz CP, Lawler KV, Prendergast D.

J Chem Phys. 2019 Jun 21;150(23):231101. doi: 10.1063/1.5109468.

PMID:
31228922
3.

Molecular-Scale Structure of Electrode-Electrolyte Interfaces: The Case of Platinum in Aqueous Sulfuric Acid.

Wu CH, Pascal TA, Baskin A, Wang H, Fang HT, Liu YS, Lu YH, Guo J, Prendergast D, Salmeron MB.

J Am Chem Soc. 2018 Nov 28;140(47):16237-16244. doi: 10.1021/jacs.8b09743. Epub 2018 Nov 12.

PMID:
30369234
4.

Soft X-Ray Second Harmonic Generation as an Interfacial Probe.

Lam RK, Raj SL, Pascal TA, Pemmaraju CD, Foglia L, Simoncig A, Fabris N, Miotti P, Hull CJ, Rizzuto AM, Smith JW, Mincigrucci R, Masciovecchio C, Gessini A, Allaria E, De Ninno G, Diviacco B, Roussel E, Spampinati S, Penco G, Di Mitri S, Trovò M, Danailov M, Christensen ST, Sokaras D, Weng TC, Coreno M, Poletto L, Drisdell WS, Prendergast D, Giannessi L, Principi E, Nordlund D, Saykally RJ, Schwartz CP.

Phys Rev Lett. 2018 Jan 12;120(2):023901. doi: 10.1103/PhysRevLett.120.023901.

5.

Molecular understanding of polyelectrolyte binders that actively regulate ion transport in sulfur cathodes.

Li L, Pascal TA, Connell JG, Fan FY, Meckler SM, Ma L, Chiang YM, Prendergast D, Helms BA.

Nat Commun. 2017 Dec 22;8(1):2277. doi: 10.1038/s41467-017-02410-6.

6.

Liquid Sulfur Impregnation of Microporous Carbon Accelerated by Nanoscale Interfacial Effects.

Pascal TA, Villaluenga I, Wujcik KH, Devaux D, Jiang X, Wang DR, Balsara N, Prendergast D.

Nano Lett. 2017 Apr 12;17(4):2517-2523. doi: 10.1021/acs.nanolett.7b00249. Epub 2017 Mar 17.

7.

Thermodynamic origins of the solvent-dependent stability of lithium polysulfides from first principles.

Pascal TA, Wujcik KH, Wang DR, Balsara NP, Prendergast D.

Phys Chem Chem Phys. 2017 Jan 4;19(2):1441-1448. doi: 10.1039/c6cp06889h.

8.

Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries.

Li C, Ward AL, Doris SE, Pascal TA, Prendergast D, Helms BA.

Nano Lett. 2015 Sep 9;15(9):5724-9. doi: 10.1021/acs.nanolett.5b02078. Epub 2015 Aug 6.

PMID:
26237233
9.

Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy.

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.

Phys Chem Chem Phys. 2015 Sep 7;17(33):21448-57. doi: 10.1039/c5cp02951a.

10.

X-ray spectroscopy as a probe for lithium polysulfide radicals.

Pascal TA, Pemmaraju CD, Prendergast D.

Phys Chem Chem Phys. 2015 Mar 28;17(12):7743-53. doi: 10.1039/c4cp05316h.

PMID:
25714776
11.

Finite temperature effects on the X-ray absorption spectra of lithium compounds: first-principles interpretation of X-ray Raman measurements.

Pascal TA, Boesenberg U, Kostecki R, Richardson TJ, Weng TC, Sokaras D, Nordlund D, McDermott E, Moewes A, Cabana J, Prendergast D.

J Chem Phys. 2014 Jan 21;140(3):034107. doi: 10.1063/1.4856835.

PMID:
25669363
12.

Interfacial water. The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy.

Velasco-Velez JJ, Wu CH, Pascal TA, Wan LF, Guo J, Prendergast D, Salmeron M.

Science. 2014 Nov 14;346(6211):831-4. doi: 10.1126/science.1259437. Epub 2014 Oct 23.

13.

Interfacial thermodynamics of water and six other liquid solvents.

Pascal TA, Goddard WA 3rd.

J Phys Chem B. 2014 Jun 5;118(22):5943-56. doi: 10.1021/jp410861h. Epub 2014 May 28.

PMID:
24820859
14.

X-ray Absorption Spectra of Dissolved Polysulfides in Lithium-Sulfur Batteries from First-Principles.

Pascal TA, Wujcik KH, Velasco-Velez J, Wu C, Teran AA, Kapilashrami M, Cabana J, Guo J, Salmeron M, Balsara N, Prendergast D.

J Phys Chem Lett. 2014 May 1;5(9):1547-51. doi: 10.1021/jz500260s. Epub 2014 Apr 14.

15.

On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields.

Pascal TA, Schärf D, Jung Y, Kühne TD.

J Chem Phys. 2012 Dec 28;137(24):244507. doi: 10.1063/1.4771974.

PMID:
23277945
16.

Scaled effective solvent method for predicting the equilibrium ensemble of structures with analysis of thermodynamic properties of amorphous polyethylene glycol-water mixtures.

Shin H, Pascal TA, Goddard WA 3rd, Kim H.

J Phys Chem B. 2013 Jan 24;117(3):916-27. doi: 10.1021/jp310422q. Epub 2013 Jan 14.

PMID:
23256665
17.

Hydrophobic segregation, phase transitions and the anomalous thermodynamics of water/methanol mixtures.

Pascal TA, Goddard WA 3rd.

J Phys Chem B. 2012 Nov 29;116(47):13905-12. doi: 10.1021/jp309693d. Epub 2012 Nov 16.

PMID:
23127123
18.

Role of specific cations and water entropy on the stability of branched DNA motif structures.

Pascal TA, Goddard WA 3rd, Maiti PK, Vaidehi N.

J Phys Chem B. 2012 Oct 11;116(40):12159-67. doi: 10.1021/jp306473u. Epub 2012 Oct 2.

PMID:
22998030
19.

The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells.

Jeon J, Kim H, Goddard WA 3rd, Pascal TA, Lee GI, Kang JK.

J Phys Chem Lett. 2012 Feb 16;3(4):556-9. doi: 10.1021/jz3000036. Epub 2012 Feb 9.

PMID:
26286060
20.

Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic.

Pascal TA, Lin ST, Goddard W 3rd, Jung Y.

J Phys Chem Lett. 2012 Feb 2;3(3):294-8. doi: 10.1021/jz201612y. Epub 2012 Jan 12.

PMID:
26285842
21.

Design of covalent organic frameworks for methane storage.

Mendoza-Cortes JL, Pascal TA, Goddard WA 3rd.

J Phys Chem A. 2011 Dec 1;115(47):13852-7. doi: 10.1021/jp209541e. Epub 2011 Nov 7.

PMID:
21992457
22.

Entropy and the driving force for the filling of carbon nanotubes with water.

Pascal TA, Goddard WA, Jung Y.

Proc Natl Acad Sci U S A. 2011 Jul 19;108(29):11794-8. doi: 10.1073/pnas.1108073108. Epub 2011 Jun 27.

23.

Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model.

Huang SN, Pascal TA, Goddard WA 3rd, Maiti PK, Lin ST.

J Chem Theory Comput. 2011 Jun 14;7(6):1893-901. doi: 10.1021/ct200211b. Epub 2011 May 25.

PMID:
26596450
24.

Electronic--mechanical coupling in graphene from in situ nanoindentation experiments and multiscale atomistic simulations.

Huang M, Pascal TA, Kim H, Goddard WA, Greer JR.

Nano Lett. 2011 Mar 9;11(3):1241-6. doi: 10.1021/nl104227t. Epub 2011 Feb 10.

PMID:
21309539
25.

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations.

Kühne TD, Pascal TA, Kaxiras E, Jung Y.

J Phys Chem Lett. 2011 Jan 20;2(2):105-13. doi: 10.1021/jz101391r. Epub 2010 Dec 30.

PMID:
26295528
26.

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics.

Pascal TA, Lin ST, Goddard WA 3rd.

Phys Chem Chem Phys. 2011 Jan 7;13(1):169-81. doi: 10.1039/c0cp01549k. Epub 2010 Nov 23.

PMID:
21103600
27.

Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite.

Pascal TA, Karasawa N, Goddard WA 3rd.

J Chem Phys. 2010 Oct 7;133(13):134114. doi: 10.1063/1.3456543.

PMID:
20942530
28.

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.

Pascal TA, Abrol R, Mittal R, Wang Y, Prasadarao NV, Goddard WA 3rd.

J Biol Chem. 2010 Nov 26;285(48):37753-61. doi: 10.1074/jbc.M110.122804. Epub 2010 Sep 17.

29.

Chemistries for patterning robust DNA microbarcodes enable multiplex assays of cytoplasm proteins from single cancer cells.

Shin YS, Ahmad H, Shi Q, Kim H, Pascal TA, Fan R, Goddard WA 3rd, Heath JR.

Chemphyschem. 2010 Oct 4;11(14):3063-9. doi: 10.1002/cphc.201000528. No abstract available.

30.

Arginine, a key residue for the enhancing ability of an antifreeze protein of the beetle Dendroides canadensis.

Wang S, Amornwittawat N, Juwita V, Kao Y, Duman JG, Pascal TA, Goddard WA, Wen X.

Biochemistry. 2009 Oct 13;48(40):9696-703. doi: 10.1021/bi901283p.

31.

Understanding DNA based nanostructures.

Maiti PK, Pascal TA, Goddard WA 3rd.

J Nanosci Nanotechnol. 2007 Jun;7(6):1712-20.

PMID:
17654928
32.

Atomic-level simulations of seeman DNA nanostructures: the paranemic crossover in salt solution.

Maiti PK, Pascal TA, Vaidehi N, Heo J, Goddard WA 3rd.

Biophys J. 2006 Mar 1;90(5):1463-79.

33.

The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number.

Maiti PK, Pascal TA, Vaidehi N, Goddard WA 3rd.

Nucleic Acids Res. 2004 Nov 18;32(20):6047-56. Print 2004.

34.

Studies with cystathionase-deficient lymphoid cell lines in culture.

Guarini L, Pascal TA, Gaull GE, Beratis NG.

Enzyme. 1982;27(2):69-74. No abstract available.

PMID:
7073824
35.
36.

Cystathionase deficiency: evidence for genetic heterogeneity in primary cystathioninuria.

Pascal TA, Gaull GE, Beratis NG, Gillam BM, Tallan HH.

Pediatr Res. 1978 Feb;12(2):125-33. No abstract available.

PMID:
417288
37.

Vitamin B6-responsive and -unresponsive cystathioninuria: two variant molecular forms.

Pascal TA, Gaull GE, Beratis NG, Gillam BM, Tallan HH, Hirschhorn K.

Science. 1975 Dec 19;190(4220):1209-11.

PMID:
1198108
38.

Cystathionine gamma-synthesis from homocysteine and cysteine by mammalian tissue.

Tallan HH, Sturman JA, Pascal TA, Gaull GE.

Biochem Med. 1974 Jan;9(1):90-101. No abstract available.

PMID:
4816581
39.

Hepatic cystathionase: immunochemical and electrophoretic studies of the human and rat forms.

Pascal TA, Tallan HH, Gillam BM.

Biochim Biophys Acta. 1972 Nov 28;285(1):48-59. No abstract available.

PMID:
4120060
40.

Cystathionase: immunochemical evidence for absence from human fetal liver.

Pascal TA, Gillam BM, Gaull GE.

Pediatr Res. 1972 Oct;6(10):773-8. No abstract available.

PMID:
4630807
41.

Homolanthionine synthesis by human liver cystathionase.

Tallan HH, Pascal TA, Schneidman K, Gillam BM, Gaull GE.

Biochem Biophys Res Commun. 1971 Apr 16;43(2):303-10. No abstract available.

PMID:
5577445
42.

Immunochemical studies of isolated human brain ganglioside components.

Pascal TA, Saifer A.

J Neurochem. 1969 Mar;16(3):301-7. No abstract available.

PMID:
4978610
43.

Immunochemical studies on normal and Tay-Sachs' brain gangliosides.

Pascal TA, Saifer A, Gitlin J.

Proc Soc Exp Biol Med. 1966 Mar;121(3):739-43. No abstract available.

PMID:
4956833
44.

Immunochemical studies of human serum components obtained with urea-starch gel electrophoresis.

Saifer A, Pascal TA.

Clin Chim Acta. 1965 Jun;11(6):523-9. No abstract available.

PMID:
4953775

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