Výsledky vyhledávání - "Olleta, Adriana C."

Akademický článek

Ab initio study of hydrated potassium halides KX(H2O)1–6 (X=F,Cl,Br,I).

Autor: Olleta, Adriana C., Lee, Han Myoung, Kim, Kwang S.

Publikováno v: Journal of Chemical Physics; 4/14/2007, Vol. 126 Issue 14, p144311, 11p, 1 Diagram, 7 Charts, 4 Graphs

Akademický článek

Study of interactions of various ionic species with solvents toward the design of receptors.

Autor: Singh, N. Jiten¹, Olleta, Adriana C.¹, Kumar, Anupriya¹, Park, Mina¹, Hai-Bo Yi¹, Bandyopadhyay, Indrajit¹, Han Myoung Lee¹, Tarakeshwar, P.¹, Kim, Kwang S.¹ kim@postech.ac.kr

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Mar2006, Vol. 115 Issue 2/3, p127-135. 9p. 13 Diagrams, 5 Charts, 4 Graphs.

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Akademický článek

Ab initio study of hydrated sodium halides NaX(H2O)1–6 (X=F, Cl, Br, and I).

Autor: Olleta, Adriana C., Han Myoung Lee, Kim, Kwang S.

Publikováno v: Journal of Chemical Physics; 1/14/2006, Vol. 124 Issue 2, p024321, 13p, 2 Diagrams, 7 Charts, 5 Graphs

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Akademický článek

Experimental and theoretical study of the reactions of O(³P) with 3-chloropropene and 2-chloropropene between 298 and 359 K.

Autor: Olleta, Adriana C.¹, Cometto, Pablo M.², Taccone, Raúl A.², Dalmasso, Pablo R.², Lane, Silvia I.² s-lane@mail.fcq.unc.edu.ar

Publikováno v: Chemical Physics Letters. Nov2009, Vol. 483 Issue 1-3, p55-61. 7p.

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Periodical

Transition-state-theory calculations for reactions of O3P with halogenated olefinsElectronic supplementary information (ESI) available: Table 1S: Electronic energies and zero-point vibrational energies. Table 2S: Optimized geometry parameters at the various levels of theory here used for reactants, adducts, transition states and products. Table 3S: Optimized frequencies for the reactants, transition states and products. Table 4S: Partition functions (translational, rotational, vibrational, electronic, vibrational corrected for hindered rotation, and hindered rotor). Product of the moments of inertia and the reduced moment of inertia. Hindered rotational barriers, optimized at the various levels of theory, for the species involved in the O(3P) + CF2R addition reactions. See http://www.rsc.org/suppdata/cp/b4/b409689d/

Autor: Olleta, Adriana C., Lane, Silvia I., Smith, Sean C.

Publikováno v: Physical Chemistry Chemical Physics (PCCP); 2004, Vol. 6 Issue: 23 p5362-5369, 8p

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Periodical

A theoretical study of hydrogen and chlorine transfer reactions from fluorine- and chlorine-substituted methanes by F₃C&z.rad; radicals

Autor: Olleta, Adriana C., Lane, Silvia I.

Publikováno v: Physical Chemistry Chemical Physics (PCCP); July 1, 2002, Vol. 4 Issue: 14 p3341-3349, 9p

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Periodical

Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals

Autor: Olleta, Adriana C., Lane, Silvia I.

Publikováno v: Physical Chemistry Chemical Physics (PCCP); March 7, 2001, Vol. 3 Issue: 5 p811-818, 8p

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Akademický článek

Ab initio study of hydrated sodium halides NaX(H2O)(1-6) (X=F, Cl, Br, and I).

Autor: Olleta AC; National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea., Lee HM, Kim KS

Publikováno v: The Journal of chemical physics [J Chem Phys] 2006 Jan 14; Vol. 124 (2), pp. 024321.

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