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Partially Ion-Paired Solvation Structure Design for Lithium-Sulfur Batteries under Extreme Operating Conditions. Angew Chem Int Ed Engl. 2024 Jan 25; 63(5):e202316786.
Cai G, Gao H, Li M, Gupta V, Holoubek J, Pascal TA, Liu P, Chen Z. PMID: 38058265.
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Correction to "Goldilocks Energy Minimum: Peptide-Based Reversible Aggregation and Biosensing". ACS Appl Mater Interfaces. 2023 Oct 18; 15(41):48838.
Yim W, Retout M, Chen AA, Ling C, Amer L, Jin Z, Chang YC, Chavez S, Barrios K, Lam B, Li Z, Zhou J, Shi L, Pascal TA, Jokerst JV. PMID: 37787714.
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Toward a quantitative interfacial description of solvation for Li metal battery operation under extreme conditions. Proc Natl Acad Sci U S A. 2023 Oct 10; 120(41):e2310714120.
Holoubek J, Yu K, Wu J, Wang S, Li M, Gao H, Hui Z, Hyun G, Yin Y, Mu AU, Kim K, Liu A, Yu S, Pascal TA, Liu P, Chen Z. PMID: 37782794; PMCID: PMC10576153.
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Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air-Water Interface. J Am Chem Soc. 2023 Oct 18; 145(41):22384-22393.
Devlin SW, Jamnuch S, Xu Q, Chen AA, Qian J, Pascal TA, Saykally RJ. PMID: 37774115.
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1 Fields:
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Locally Saturated Ether-Based Electrolytes With Oxidative Stability For Li Metal Batteries Based on Li-Rich Cathodes. ACS Appl Mater Interfaces. 2023 Oct 04; 15(39):45764-45773.
Holoubek J, Liu H, Yan Q, Wu Z, Qiu B, Zhang M, Yu S, Wang S, Zhou J, Pascal TA, Luo J, Liu Z, Meng YS, Liu P. PMID: 37726198.
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PubMed Mentions: Fields:
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Goldilocks Energy Minimum: Peptide-Based Reversible Aggregation and Biosensing. ACS Appl Mater Interfaces. 2023 Sep 13; 15(36):42293-42303.
Yim W, Retout M, Chen AA, Ling C, Amer L, Jin Z, Chang YC, Chavez S, Barrios K, Lam B, Li Z, Zhou J, Shi L, Pascal TA, Jokerst JV. PMID: 37651748; PMCID: PMC10619458.
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1 Fields:
Translation:
Humans
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Unravelling Ultrafast Li Ion Transport in Functionalized Metal-Organic Framework-Based Battery Electrolytes. Nano Lett. 2023 Aug 09; 23(15):7062-7069.
Cai G, Chen AA, Lin S, Lee DJ, Yu K, Holoubek J, Yin Y, Mu AU, Meng YS, Liu P, Cohen SM, Pascal TA, Chen Z. PMID: 37522917.
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1 Fields:
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Probing lithium mobility at a solid electrolyte surface. Nat Mater. 2023 Jul; 22(7):848-852.
Woodahl C, Jamnuch S, Amado A, Uzundal CB, Berger E, Manset P, Zhu Y, Li Y, Fong DD, Connell JG, Hirata Y, Kubota Y, Owada S, Tono K, Yabashi M, Te Velthuis SGE, Tepavcevic S, Matsuda I, Drisdell WS, Schwartz CP, Freeland JW, Pascal TA, Zong A, Zuerch M. PMID: 37106132; PMCID: PMC10313518.
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Electronic signatures of Lorentzian dynamics and charge fluctuations in lithiated graphite structures. Nat Commun. 2023 Apr 21; 14(1):2291.
Jamnuch S, Pascal TA. PMID: 37085509; PMCID: PMC10121681.
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Active States During the Reduction of CO2 by a MoS2 Electrocatalyst. J Phys Chem Lett. 2023 Apr 06; 14(13):3222-3229.
Kumar K, Jamnuch S, Majidi L, Misal S, Ahmadiparidari A, Dato MA, Sterbinsky GE, Wu T, Salehi-Khojin A, Pascal TA, Cabana J. PMID: 36972067; PMCID: PMC10084464.
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1 Fields:
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Investigation of local distortion effects on X-ray absorption of ferroelectric perovskites from first principles simulations. Nanoscale. 2023 Mar 16; 15(11):5193-5200.
Abbasi P, Fenning DP, Pascal TA. PMID: 36804637.
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1 Fields:
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Decoupling Planarizing and Steric Energetics to Accurately Model the Rigidity of π-Conjugated Polymers. J Phys Chem B. 2023 Mar 09; 127(9):2092-2102.
Kleinschmidt AT, Chen AX, Ramji RS, Pascal TA, Lipomi DJ. PMID: 36812262.
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Saturable Absorption of Free-Electron Laser Radiation by Graphite near the Carbon K-Edge. J Phys Chem Lett. 2022 Oct 06; 13(39):8963-8970.
Hoffmann L, Jamnuch S, Schwartz CP, Helk T, Raj SL, Mizuno H, Mincigrucci R, Foglia L, Principi E, Saykally RJ, Drisdell WS, Fatehi S, Pascal TA, Zuerch M. PMID: 36165491; PMCID: PMC9549516.
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Curvature-Selective Nanocrystal Surface Ligation Using Sterically-Encumbered Metal-Coordinating Ligands. ACS Nano. 2022 Aug 23; 16(8):12747-12754.
Wang Y, Chen AA, Balto KP, Xie Y, Figueroa JS, Pascal TA, Tao AR. PMID: 35943141.
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Solvent selection criteria for temperature-resilient lithium-sulfur batteries. Proc Natl Acad Sci U S A. 2022 Jul 12; 119(28):e2200392119.
Cai G, Holoubek J, Li M, Gao H, Yin Y, Yu S, Liu H, Pascal TA, Liu P, Chen Z. PMID: 35787034; PMCID: PMC9282424.
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3 Fields:
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Predicting the Ion Desolvation Pathway of Lithium Electrolytes and Their Dependence on Chemistry and Temperature. J Phys Chem Lett. 2022 May 26; 13(20):4426-4433.
Holoubek J, Baskin A, Lawson JW, Khemchandani H, Pascal TA, Liu P, Chen Z. PMID: 35549480.
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3 Fields:
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Ferroelectric Modulation of Surface Electronic States in BaTiO3 for Enhanced Hydrogen Evolution Activity. Nano Lett. 2022 May 25; 22(10):4276-4284.
Abbasi P, Barone MR, de la Paz Cruz-Jáuregui M, Valdespino-Padilla D, Paik H, Kim T, Kornblum L, Schlom DG, Pascal TA, Fenning DP. PMID: 35500055.
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Complete inhibition of a polyol nucleation by a micromolar biopolymer additive. Cell Rep Phys Sci. 2022 Feb 16; 3(2).
Wen X, Wang S, Ramji R, Butler LO, Bagdagulyan Y, Kishishita A, Golen JA, Rheingold AL, Kim SK, Goddard WA, Pascal TA. PMID: 35265868; PMCID: PMC8903182.
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2
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Polarization-Resolved Extreme-Ultraviolet Second-Harmonic Generation from LiNbO_{3}. Phys Rev Lett. 2021 Dec 03; 127(23):237402.
Uzundal CB, Jamnuch S, Berger E, Woodahl C, Manset P, Hirata Y, Sumi T, Amado A, Akai H, Kubota Y, Owada S, Tono K, Yabashi M, Freeland JW, Schwartz CP, Drisdell WS, Matsuda I, Pascal TA, Zong A, Zuerch M. PMID: 34936786.
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1 Fields:
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Entropic Stabilization of Water at Graphitic Interfaces. J Phys Chem Lett. 2021 Sep 23; 12(37):9162-9168.
Pascal TA, Goddard WA. PMID: 34524831.
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1 Fields:
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Angstrom-Resolved Interfacial Structure in Buried Organic-Inorganic Junctions. Phys Rev Lett. 2021 Aug 27; 127(9):096801.
Schwartz CP, Raj SL, Jamnuch S, Hull CJ, Miotti P, Lam RK, Nordlund D, Uzundal CB, Das Pemmaraju C, Mincigrucci R, Foglia L, Simoncig A, Coreno M, Masciovecchio C, Giannessi L, Poletto L, Principi E, Zuerch M, Pascal TA, Drisdell WS, Saykally RJ. PMID: 34506179.
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1 Fields:
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Stereoselective Growth of Small Molecule Patches on Nanoparticles. J Am Chem Soc. 2021 08 11; 143(31):12138-12144.
Zhou J, Creyer MN, Chen A, Yim W, Lafleur RPM, He T, Lin Z, Xu M, Abbasi P, Wu J, Pascal TA, Caruso F, Jokerst JV. PMID: 34270250.
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7 Fields:
Translation:
Cells
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Extreme Ultraviolet Second Harmonic Generation Spectroscopy in a Polar Metal. Nano Lett. 2021 07 28; 21(14):6095-6101.
Berger E, Jamnuch S, Uzundal CB, Woodahl C, Padmanabhan H, Amado A, Manset P, Hirata Y, Kubota Y, Owada S, Tono K, Yabashi M, Wang C, Shi Y, Gopalan V, Schwartz CP, Drisdell WS, Matsuda I, Freeland JW, Pascal TA, Zuerch M. PMID: 34264679; PMCID: PMC8323121.
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2 Fields:
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The phase diagram of carbon dioxide from correlation functions and a many-body potential. J Chem Phys. 2021 Jul 14; 155(2):024503.
Chen AA, Do A, Pascal TA. PMID: 34266271.
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Sub-nanometer confinement enables facile condensation of gas electrolyte for low-temperature batteries. Nat Commun. 2021 Jun 07; 12(1):3395.
Cai G, Yin Y, Xia D, Chen AA, Holoubek J, Scharf J, Yang Y, Koh KH, Li M, Davies DM, Mayer M, Han TH, Meng YS, Pascal TA, Chen Z. PMID: 34099643; PMCID: PMC8184934.
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4 Fields:
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Table-top extreme ultraviolet second harmonic generation. Sci Adv. 2021 May; 7(21).
Helk T, Berger E, Jamnuch S, Hoffmann L, Kabacinski A, Gautier J, Tissandier F, Goddet JP, Chang HT, Oh J, Pemmaraju CD, Pascal TA, Sebban S, Spielmann C, Zuerch M. PMID: 34138744; PMCID: PMC8133706.
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2 Fields:
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Dimensionality dependence of the Kauzmann temperature: A case study using bulk and confined water. J Chem Phys. 2021 Apr 28; 154(16):164510.
Moid M, Sastry S, Dasgupta C, Pascal TA, Maiti PK. PMID: 33940812.
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Tailoring Electrolyte Solvation for Li Metal Batteries Cycled at Ultra-Low Temperature. Nat Energy. 2021; 2021.
Holoubek J, Liu H, Wu Z, Yin Y, Xing X, Cai G, Yu S, Zhou H, Pascal TA, Chen Z, Liu P. PMID: 33717504; PMCID: PMC7954221.
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37
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Nuclear Quantum Effects in Hydrophobic Nanoconfinement. J Phys Chem Lett. 2019 Sep 19; 10(18):5530-5535.
Shrestha BR, Pillai S, Santana A, Donaldson SH, Pascal TA, Mishra H. PMID: 31365261.
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10 Fields:
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The purported square ice in bilayer graphene is a nanoscale, monolayer object. J Chem Phys. 2019 Jun 21; 150(23):231101.
Pascal TA, Schwartz CP, Lawler KV, Prendergast D. PMID: 31228922.
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Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods. Langmuir. 2019 01 29; 35(4):882-893.
Gattinoni C, Tsaousis P, Euaruksakul C, Price R, Duncan DA, Pascal T, Prendergast D, Held G, Michaelides A. PMID: 30607957.
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PubMed Mentions:
2 Fields:
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Molecular-Scale Structure of Electrode-Electrolyte Interfaces: The Case of Platinum in Aqueous Sulfuric Acid. J Am Chem Soc. 2018 Nov 28; 140(47):16237-16244.
Wu CH, Pascal TA, Baskin A, Wang H, Fang HT, Liu YS, Lu YH, Guo J, Prendergast D, Salmeron MB. PMID: 30369234.
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6 Fields:
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Universal Relationship between Molecular Structure and Crystal Structure in Peptoid Polymers and Prevalence of the cis Backbone Conformation. J Am Chem Soc. 2018 01 17; 140(2):827-833.
Greer DR, Stolberg MA, Kundu J, Spencer RK, Pascal T, Prendergast D, Balsara NP, Zuckermann RN. PMID: 29309136.
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14 Fields:
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Molecular understanding of polyelectrolyte binders that actively regulate ion transport in sulfur cathodes. Nat Commun. 2017 12 22; 8(1):2277.
Li L, Pascal TA, Connell JG, Fan FY, Meckler SM, Ma L, Chiang YM, Prendergast D, Helms BA. PMID: 29273748; PMCID: PMC5741623.
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4 Fields:
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Liquid Sulfur Impregnation of Microporous Carbon Accelerated by Nanoscale Interfacial Effects. Nano Lett. 2017 04 12; 17(4):2517-2523.
Pascal TA, Villaluenga I, Wujcik KH, Devaux D, Jiang X, Wang DR, Balsara N, Prendergast D. PMID: 28290694.
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Thermodynamic origins of the solvent-dependent stability of lithium polysulfides from first principles. Phys Chem Chem Phys. 2017 Jan 04; 19(2):1441-1448.
Pascal TA, Wujcik KH, Wang DR, Balsara NP, Prendergast D. PMID: 27982155.
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PubMed Mentions:
2 Fields:
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Selective gas capture via kinetic trapping. Phys Chem Chem Phys. 2016 Aug 21; 18(31):21760-6.
Kundu J, Pascal T, Prendergast D, Whitelam S. PMID: 27435033.
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1 Fields:
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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.
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. PMID: 26219236.
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PubMed Mentions:
8 Fields:
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Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries. Nano Lett. 2015 Sep 09; 15(9):5724-9.
Li C, Ward AL, Doris SE, Pascal TA, Prendergast D, Helms BA. PMID: 26237233.
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PubMed Mentions:
12 Fields:
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X-ray spectroscopy as a probe for lithium polysulfide radicals. Phys Chem Chem Phys. 2015 Mar 28; 17(12):7743-53.
Pascal TA, Pemmaraju CD, Prendergast D. PMID: 25714776.
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PubMed Mentions:
3 Fields:
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Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. 2015 Mar 19; 519(7543):303-8.
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. PMID: 25762144.
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134 Fields:
Translation:
Cells
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Interfacial water. The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy. Science. 2014 Nov 14; 346(6211):831-4.
Velasco-Velez JJ, Wu CH, Pascal TA, Wan LF, Guo J, Prendergast D, Salmeron M. PMID: 25342657.
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PubMed Mentions:
68 Fields:
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Interfacial thermodynamics of water and six other liquid solvents. J Phys Chem B. 2014 Jun 05; 118(22):5943-56.
Pascal TA, Goddard WA. PMID: 24820859.
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5 Fields:
Translation:
Cells
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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.
Pascal TA, Wujcik KH, Velasco-Velez J, Wu C, Teran AA, Kapilashrami M, Cabana J, Guo J, Salmeron M, Balsara N, Prendergast D. PMID: 26270094.
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PubMed Mentions:
12 Fields:
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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.
Pascal TA, Boesenberg U, Kostecki R, Richardson TJ, Weng TC, Sokaras D, Nordlund D, McDermott E, Moewes A, Cabana J, Prendergast D. PMID: 25669363.
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7 Fields:
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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.
Shin H, Pascal TA, Goddard WA, Kim H. PMID: 23256665.
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PubMed Mentions:
3 Fields:
Translation:
Cells
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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.
Pascal TA, Schärf D, Jung Y, Kühne TD. PMID: 23277945.
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PubMed Mentions:
8 Fields:
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Hydrophobic segregation, phase transitions and the anomalous thermodynamics of water/methanol mixtures. J Phys Chem B. 2012 Nov 29; 116(47):13905-12.
Pascal TA, Goddard WA. PMID: 23127123.
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PubMed Mentions:
3 Fields:
Translation:
Cells
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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.
Pascal TA, Goddard WA, Maiti PK, Vaidehi N. PMID: 22998030.
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PubMed Mentions:
2 Fields:
Translation:
Cells
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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.
Jeon J, Kim H, Goddard WA, Pascal TA, Lee GI, Kang JK. PMID: 26286060.
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PubMed Mentions:
2 Fields:
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Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic. J Phys Chem Lett. 2012 Feb 02; 3(3):294-8.
Pascal TA, Lin ST, Goddard W, Jung Y. PMID: 26285842.
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PubMed Mentions:
2 Fields:
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First-principles-based multiscale, multiparadigm molecular mechanics and dynamics methods for describing complex chemical processes. Top Curr Chem. 2012; 307:1-42.
Jaramillo-Botero A, Nielsen R, Abrol R, Su J, Pascal T, Mueller J, Goddard WA. PMID: 21243466.
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PubMed Mentions:
2 Fields:
Translation:
Cells
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Design of covalent organic frameworks for methane storage. J Phys Chem A. 2011 Dec 01; 115(47):13852-7.
Mendoza-Cortes JL, Pascal TA, Goddard WA. PMID: 21992457.
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PubMed Mentions:
5 Fields:
Translation:
Cells
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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.
Pascal TA, Goddard WA, Jung Y. PMID: 21709268; PMCID: PMC3141970.
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PubMed Mentions:
32 Fields:
Translation:
Cells
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Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model. J Chem Theory Comput. 2011 Jun 14; 7(6):1893-901.
Huang SN, Pascal TA, Goddard WA, Maiti PK, Lin ST. PMID: 26596450.
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PubMed Mentions:
3 Fields:
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Electronic--mechanical coupling in graphene from in situ nanoindentation experiments and multiscale atomistic simulations. Nano Lett. 2011 Mar 09; 11(3):1241-6.
Huang M, Pascal TA, Kim H, Goddard WA, Greer JR. PMID: 21309539.
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26 Fields:
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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.
Kühne TD, Pascal TA, Kaxiras E, Jung Y. PMID: 26295528.
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PubMed Mentions:
11 Fields:
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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.
Pascal TA, Lin ST, Goddard WA. PMID: 21103600.
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PubMed Mentions:
24 Fields:
Translation:
Cells
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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.
Pascal TA, Karasawa N, Goddard WA. PMID: 20942530.
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PubMed Mentions:
2 Fields:
Translation:
Cells
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Chemistries for patterning robust DNA microbarcodes enable multiplex assays of cytoplasm proteins from single cancer cells. Chemphyschem. 2010 Oct 04; 11(14):3063-9.
Shin YS, Ahmad H, Shi Q, Kim H, Pascal TA, Fan R, Goddard WA, Heath JR. PMID: 20715281; PMCID: PMC3681607.
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PubMed Mentions:
23 Fields:
Translation:
HumansCells
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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.
Pascal TA, Abrol R, Mittal R, Wang Y, Prasadarao NV, Goddard WA. PMID: 20851887; PMCID: PMC2988380.
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PubMed Mentions:
11 Fields:
Translation:
HumansCells
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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.
Wang S, Amornwittawat N, Juwita V, Kao Y, Duman JG, Pascal TA, Goddard WA, Wen X. PMID: 19746966; PMCID: PMC2760095.
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PubMed Mentions:
15 Fields:
Translation:
AnimalsCells
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Mechanisms of base selection by human single-stranded selective monofunctional uracil-DNA glycosylase. J Biol Chem. 2009 Jun 05; 284(23):15835-46.
Darwanto A, Theruvathu JA, Sowers JL, Rogstad DK, Pascal T, Goddard W, Sowers LC. PMID: 19324873; PMCID: PMC2708880.
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PubMed Mentions:
27 Fields:
Translation:
HumansCells
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Mechanisms of base selection by the Escherichia coli mispaired uracil glycosylase. J Biol Chem. 2008 Apr 04; 283(14):8829-36.
Liu P, Theruvathu JA, Darwanto A, Lao VV, Pascal T, Goddard W, Sowers LC. PMID: 18208817; PMCID: PMC2276368.
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PubMed Mentions:
13 Fields:
Translation:
Cells
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Understanding DNA based nanostructures. J Nanosci Nanotechnol. 2007 Jun; 7(6):1712-20.
Maiti PK, Pascal TA, Goddard WA. PMID: 17654928.
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PubMed Mentions:
2 Fields:
Translation:
Cells
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Atomic-level simulations of seeman DNA nanostructures: the paranemic crossover in salt solution. Biophys J. 2006 Mar 01; 90(5):1463-79.
Maiti PK, Pascal TA, Vaidehi N, Heo J, Goddard WA. PMID: 16478709; PMCID: PMC1367300.
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PubMed Mentions:
11 Fields:
Translation:
Cells
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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.
Maiti PK, Pascal TA, Vaidehi N, Goddard WA. PMID: 15550565; PMCID: PMC534617.
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PubMed Mentions:
17 Fields:
Translation:
Cells