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Frutos Gaite, Luis Manuel

Química Analítica,Quím.Física e Ing.Quím / Universidad de Alcalá

Publications

Organic thermochemistry at high ab initio levels. 2. Meeting the challenge: Standard heats of formation of gaseous norbornane, 2-norbornene, 2,5-norbornadiene, cubane, and adamantane at the G2 level

  • Castaño, O.
  • Notario, R.
  • Abboud, J.-L.M.
  • Gomperts, R.
  • Palmeiro, R.
  • Frutos, L.-M.

Journal of Organic Chemistry (p. 9015-9018) - 1999

10.1021/jo9908997 View at source

  • ISSN/ISBN 0022-3263

Organic thermochemistry at high ab initio levels. 1. A G2(MP2) and G2 study of cyclic saturated and unsaturated hydrocarbons (including aromatics)

  • Notario, R.
  • Castaño, O.
  • Abboud, J.-L.M.
  • Gomperts, R.
  • Frutos, L.M.
  • Palmeiro, R.

Journal of Organic Chemistry (p. 9011-9014) - 1999

10.1021/jo990898e View at source

  • ISSN/ISBN 0022-3263

The valence isomerization of cyclooctatetraene to semibullvalene

  • Castaño, O.
  • Frutos, L.-M.
  • Palmeiro, R.
  • Notario, R.
  • Andrés, J.-L.
  • Gomperts, R.
  • Blancafort, L.
  • Robb, M.A.
... View more Collapse

Angewandte Chemie - International Edition (p. 2095-2097) - 2000

10.1002/1521-3773(20000616)39:12<2095::aid-anie2095>3.0.co;2-l View at source

  • ISSN/ISBN 1433-7851

Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics)

  • Notario, R.
  • Castaño, O.
  • Gomperts, R.
  • Frutos, L.M.
  • Palmeiro, R.

Journal of Organic Chemistry (p. 4298-4302) - 2000

10.1021/jo000089r View at source

  • ISSN/ISBN 0022-3263

Ab initio based exploration of the potential energy surface for the double proton transfer in the first excited singlet electronic state of the 7-azaindole dimer

  • Moreno, M.
  • Douhal, A.
  • Lluch, J.M.
  • Castaño, O.
  • Frutos, L.M.

Journal of Physical Chemistry A (p. 3887-3893) - 2001

Editor: American Chemical Society

10.1021/jp003797p View at source

  • ISSN/ISBN 1089-5639

Role of bifurcation in the bond shifting of cyclooctatetraene

  • Castaño, O.
  • Palmeiro, R.
  • Frutos, L.M.
  • Luisandrés, J.

Journal of Computational Chemistry (p. 732-736) - 2002

10.1002/jcc.10013 View at source

  • ISSN/ISBN 0192-8651

Cyclooctatetraene computational photo- and thermal chemistry: A reactivity model for conjugated hydrocarbons

  • Garavelli, M.
  • Bernardi, F.
  • Cembran, A.
  • Castaño, O.
  • Frutos, L.M.
  • Merchán, M.
  • Olivucci, M.
... View more Collapse

Journal of the American Chemical Society (p. 13770-13789) - 2002

10.1021/ja020741v View at source

  • ISSN/ISBN 0002-7863

Note on the theory of bifurcation of chemical reactions

  • Palmeiro, R.
  • Manuel Frutos, L.
  • Castaño, O.

International Journal of Quantum Chemistry (p. 422-425) - 2002

10.1002/qua.1109 View at source

  • ISSN/ISBN 0020-7608

Theoretical determination of the singlet → singlet and singlet → triplet electronic spectra, lowest ionization potentials, and electron affinity of cyclooctatetraene

  • Frutos, L.-M.
  • Castaño, O.
  • Merchán, M.

Journal of Physical Chemistry A (p. 5472-5478) - 2003

10.1021/jp030193n View at source

  • ISSN/ISBN 1089-5639

Monocyclopentadienyl and ansa-monocyclopentadienylalkoxo complexes of titanium containing the 2,2′-methylenebis(6-tert-butyl-4-methylphenoxo) ligand. Synthesis, characterization, and polymerization catalyst behavior. Molecular structure of Ti(η5-C5H5)(η2-MBMP)Cl, Ti(η5-C5Me5) (η2-MBMP)Cl

  • González-Maupoey, M.
  • Cuenca, T.
  • Frutos, L.M.
  • Castaño, O.
  • Herdtweck, E.

Organometallics (p. 2694-2704) - 2003

10.1021/om030010j View at source

  • ISSN/ISBN 0276-7333

This researcher has no books.

This researcher has no book chapters.

The role of intersection space segments in photochemical reactions

  • Castaño, O.
  • Sancho, U.
  • Garavelli, M.
  • Olivucci, M.
  • Frutos, L.M.

AIP Conference Proceedings (p. 594-597) - 2007

10.1063/1.2836151 View at source

  • ISSN/ISBN 0094-243X

New computational approaches in the study of nonvertical triplet energy transfer

  • Frutos, L.M.
  • Acuña, A.U.
  • Castaño, O.

AIP Conference Proceedings (p. 623-626) - 2007

10.1063/1.2836160 View at source

  • ISSN/ISBN 0094-243X

First principles study of photostability within hydrogen-bonded amino acids

  • Marazzi, M.
  • Sancho, U.
  • Castaño, O.
  • Frutos, L.M.

Physical Chemistry Chemical Physics (p. 7805-7811) - 2011

10.1039/c0cp02554b View at source

  • ISSN/ISBN 1463-9076

Efecto de la radiación ultravioleta sobre proteínas: un estudio computacional

  • M. Marazzi
  • U. Sancho
  • Obis Dionisio Castaño González
  • Luis Manuel Frutos Gaite

Terceras Jornadas de Jóvenes Investigadores de la Universidad de Alcalá (p. 319-328) - 2011

Editor: Editorial Universidad de Alcalá

  • ISSN/ISBN 978-84-8138-925-8

This researcher has no working papers.

This researcher has no technical reports.

This researcher has no research projects.

This researcher has no supervised thesis.

This researcher has no patents or software licenses.

Last data update: 9/21/23 1:32 PM