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Page 1
Aromaticity-Photovoltaic Property Relationship of Triphenylamine-Based D-pi-A Dyes: Leads from DFT Calculations.
Venkatraman R, Panneer SVK, Varathan E, Subramanian V. Venkatraman R, et al. J Phys Chem A. 2020 Apr 30;124(17):3374-3385. doi: 10.1021/acs.jpca.9b10245. Epub 2020 Apr 15. J Phys Chem A. 2020. PMID: 32115951
D-pi-A-based dyes find a wide range of applications in molecular electronics and photovoltaics in general and dye-sensitized solar cells (DSSC) in particular. ...The qualitative aromaticity photovoltaic property relationship thus obtained may serve as a guide to tailor-des …
D-pi-A-based dyes find a wide range of applications in molecular electronics and photovoltaics in general and dye-sensitized solar ce …
Assessing aneuploidy with repetitive element sequencing.
Douville C, Cohen JD, Ptak J, Popoli M, Schaefer J, Silliman N, Dobbyn L, Schoen RE, Tie J, Gibbs P, Goggins M, Wolfgang CL, Wang TL, Shih IM, Karchin R, Lennon AM, Hruban RH, Tomasetti C, Bettegowda C, Kinzler KW, Papadopoulos N, Vogelstein B. Douville C, et al. Proc Natl Acad Sci U S A. 2020 Mar 3;117(9):4858-4863. doi: 10.1073/pnas.1910041117. Epub 2020 Feb 19. Proc Natl Acad Sci U S A. 2020. PMID: 32075918 Free PMC article.
Water balance in desert Drosophila: lessons from non-charismatic microfauna.
Gibbs AG. Gibbs AG. Comp Biochem Physiol A Mol Integr Physiol. 2002 Nov;133(3):781-9. doi: 10.1016/s1095-6433(02)00208-8. Comp Biochem Physiol A Mol Integr Physiol. 2002. PMID: 12443934 Review.
A laboratory analogue of desert Drosophila is provided by populations of D. melanogaster that have been subjected to selection for desiccation resistance. Selected populations resemble desert species in that they lose water slowly, relative to control populations, and are …
A laboratory analogue of desert Drosophila is provided by populations of D. melanogaster that have been subjected to selection for de …
H2 saturation on palladium clusters.
Pelzer AW, Jellinek J, Jackson KA. Pelzer AW, et al. J Phys Chem A. 2015 Apr 16;119(15):3594-603. doi: 10.1021/jp512643a. Epub 2015 Apr 3. J Phys Chem A. 2015. PMID: 25786090
The adsorption energy for each successive H2 addition is computed to determine the maximum number of molecules that can be stably added to a PdN at T = 0 K. The Gibbs free energy is then used to determine the saturation coverage at finite temperature. ...
The adsorption energy for each successive H2 addition is computed to determine the maximum number of molecules that can be stably added to a …
Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions.
Aquilanti V, Coutinho ND, Carvalho-Silva VH. Aquilanti V, et al. Philos Trans A Math Phys Eng Sci. 2017 Apr 28;375(2092):20160201. doi: 10.1098/rsta.2016.0201. Philos Trans A Math Phys Eng Sci. 2017. PMID: 28320904 Free PMC article.
Based on Tolman's theorem, the dependence of the reciprocal of the apparent activation energy as a function of reciprocal absolute temperature permits the introduction of a deviation parameter d covering uniformly a variety of rate processes, from those where quantum mecha …
Based on Tolman's theorem, the dependence of the reciprocal of the apparent activation energy as a function of reciprocal absolute temperatu …
Quantum Chemical Investigation of Perchloric Acid Decomposition Releasing Oxygen.
Chatterjee T, Thynell ST. Chatterjee T, et al. J Phys Chem A. 2021 Sep 2;125(34):7520-7533. doi: 10.1021/acs.jpca.1c04433. Epub 2021 Aug 24. J Phys Chem A. 2021. PMID: 34428052
The thermodynamic quantities of the species, such as Gibbs free energy and enthalpy, are calculated using a double-hybrid density functional theory method, B2PLYP, with Jensen's basis set, aug-pc2. For heavy atoms, such as chlorine, the basis set is augmented by adding 2 …
The thermodynamic quantities of the species, such as Gibbs free energy and enthalpy, are calculated using a double-hybrid density fun …
Origins of the Relative Stabilities of Anhydrous and Hydrated d-Mannitol Crystals.
Dierks TM, Korter TM. Dierks TM, et al. J Phys Chem A. 2016 Aug 25;120(33):6629-36. doi: 10.1021/acs.jpca.6b05244. Epub 2016 Aug 10. J Phys Chem A. 2016. PMID: 27463148
d-Mannitol, a common bulking agent used in the pharmaceutical and food industries, is known to crystallize in three anhydrous polymorphs (alpha, beta, and delta) and a hemihydrate form. ...The thermodynamic analyses of the anhydrous polymorphs identified enantiotropic tran …
d-Mannitol, a common bulking agent used in the pharmaceutical and food industries, is known to crystallize in three anhydrous polymor …
Quantum theory only makes sense in Lazare Carnot's participatory engineering thermodynamics, a development of Leibniz's dynamics.
Bristol T. Bristol T. Philos Trans A Math Phys Eng Sci. 2023 Oct 2;381(2256):20220287. doi: 10.1098/rsta.2022.0287. Epub 2023 Aug 14. Philos Trans A Math Phys Eng Sci. 2023. PMID: 37573883 Review.
In Part Three, I trace the precursors of Lazare Carnot's engineering thermodynamics to earlier insights of Huygens, d'Alembert, Leibniz and the Bernoullis. Leibniz brought these forth in his meta-paradigm shift from Statics to Dynamics. ...
In Part Three, I trace the precursors of Lazare Carnot's engineering thermodynamics to earlier insights of Huygens, d'Alembert, Leibn …
The Earth BioGenome Project 2020: Starting the clock.
Lewin HA, Richards S, Lieberman Aiden E, Allende ML, Archibald JM, Bálint M, Barker KB, Baumgartner B, Belov K, Bertorelle G, Blaxter ML, Cai J, Caperello ND, Carlson K, Castilla-Rubio JC, Chaw SM, Chen L, Childers AK, Coddington JA, Conde DA, Corominas M, Crandall KA, Crawford AJ, DiPalma F, Durbin R, Ebenezer TE, Edwards SV, Fedrigo O, Flicek P, Formenti G, Gibbs RA, Gilbert MTP, Goldstein MM, Graves JM, Greely HT, Grigoriev IV, Hackett KJ, Hall N, Haussler D, Helgen KM, Hogg CJ, Isobe S, Jakobsen KS, Janke A, Jarvis ED, Johnson WE, Jones SJM, Karlsson EK, Kersey PJ, Kim JH, Kress WJ, Kuraku S, Lawniczak MKN, Leebens-Mack JH, Li X, Lindblad-Toh K, Liu X, Lopez JV, Marques-Bonet T, Mazard S, Mazet JAK, Mazzoni CJ, Myers EW, O'Neill RJ, Paez S, Park H, Robinson GE, Roquet C, Ryder OA, Sabir JSM, Shaffer HB, Shank TM, Sherkow JS, Soltis PS, Tang B, Tedersoo L, Uliano-Silva M, Wang K, Wei X, Wetzer R, Wilson JL, Xu X, Yang H, Yoder AD, Zhang G. Lewin HA, et al. Proc Natl Acad Sci U S A. 2022 Jan 25;119(4):e2115635118. doi: 10.1073/pnas.2115635118. Proc Natl Acad Sci U S A. 2022. PMID: 35042800 Free PMC article. No abstract available.
154 results