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Material Type: Artigo
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Accurate Prediction of Enthalpies of Formation of Organic Azides by Combining G4 Theory Calculations with an Isodesmic Reaction SchemeDorofeeva, Olga V ; Ryzhova, Oxana N ; Suntsova, Marina AThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (31), p.6835-6845 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Yakov Syrkin: On the 125th anniversary of his birthdayPlotkin, S. S. ; Dorokhov, A. V. ; Flid, V. R.Tonkie himičeskie tehnologii (Online), 2020-02, Vol.14 (6), p.48-55 [Periódico revisado por pares]MIREA - Russian Technological UniversityTexto completo disponível |
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Material Type: Artigo
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Photo-Orientation of Azobenzene-Containing Liquid-Crystalline Materials by Means of Domain Structure RearrangementBogdanov, Alexey V ; Vorobiev, Andrey KhThe journal of physical chemistry. B, 2013-11, Vol.117 (44), p.13936-13945 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Trace gas monitoring with infrared laser-based detection schemesSigrist, M.W. ; Bartlome, R. ; Marinov, D. ; Rey, J.M. ; Vogler, D.E. ; Wächter, H.Applied physics. B, Lasers and optics, 2008-02, Vol.90 (2), p.289-300 [Periódico revisado por pares]Berlin/Heidelberg: Springer-VerlagTexto completo disponível |
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Material Type: Artigo
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A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(1 1 1)-based polymer electrolyte membrane fuel cellde Morais, Rodrigo Ferreira ; Sautet, Philippe ; Loffreda, David ; Franco, Alejandro A.Electrochimica acta, 2011-12, Vol.56 (28), p.10842-10856 [Periódico revisado por pares]Kidlington: Elsevier LtdTexto completo disponível |
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Material Type: Artigo
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The effect of pore shape on hydrocarbon selectivity on UiO-66(Zr), HKUST-1 and MIL-125(Ti) metal organic frameworks: Insights from molecular simulations and chromatographyRamsahye, Naseem A. ; Trens, Philippe ; Shepherd, Céline ; Gonzalez, Philippe ; Trung, Thuy Khuong ; Ragon, Florence ; Serre, ChristianMicroporous and mesoporous materials, 2014-05, Vol.189, p.222-231 [Periódico revisado por pares]San Diego, CA: Elsevier IncTexto completo disponível |
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Material Type: Artigo
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On the Characterization of Inhomogeneity of the Density Distribution in Supercritical Fluids via Molecular Dynamics Simulation and Data Mining AnalysisIdrissi, Abdenacer ; Vyalov, Ivan ; Georgi, Nikolaj ; Kiselev, MichaelThe journal of physical chemistry. B, 2013-10, Vol.117 (40), p.12184-12188 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Filamentation “remote” sensing of chemical and biological agents/pollutants using only one femtosecond laser sourceChin, S. L. ; Xu, H. L. ; Luo, Q. ; Théberge, F. ; Liu, W. ; Daigle, J. F. ; Kamali, Y. ; Simard, P. T. ; Bernhardt, J. ; Hosseini, S. A. ; Sharifi, M. ; Méjean, G. ; Azarm, A. ; Marceau, C. ; Kosareva, O. ; Kandidov, V. P. ; Aközbek, N. ; Becker, A. ; Roy, G. ; Mathieu, P. ; Simard, J. R. ; Châteauneuf, M. ; Dubois, J.Applied physics. B, Lasers and optics, 2009-04, Vol.95 (1), p.1-12 [Periódico revisado por pares]Berlin/Heidelberg: Springer-VerlagTexto completo disponível |
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Material Type: Artigo
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Laser selective spectromicroscopy of myriad single molecules: tool for far-field multicolour materials nanodiagnosticsNaumov, Andrei ; Eremchev, Ivan Yu ; Gorshelev, Aleksei A.The European physical journal. D, Atomic, molecular, and optical physics, 2014-11, Vol.68 (11), Article 348 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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Material Type: Artigo
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Detailed insight into the hydrogen bonding interactions in acetone-methanol mixtures. A molecular dynamics simulation and Voronoi polyhedra analysis studyIDRISSI, Abdenacer ; POLOK, Kamil ; GADOMSKI, W ; VYALOV, Ivan ; AGAPOV, Alexander ; KISELEV, M ; BARJ, Mohamed ; JEDLOVSZKY, PálPhysical chemistry chemical physics : PCCP, 2012-05, Vol.14 (17), p.5979-5987 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |