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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

Optomechanical Control of Quantum Yield in Trans–Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

  • Valentini, A.
  • Rivero, D.
  • Zapata, F.
  • García-Iriepa, C.
  • Marazzi, M.
  • Palmeiro, R.
  • Fdez. Galván, I.
  • Sampedro, D.
  • Olivucci, M.
  • Frutos, L.M.
... View more Collapse

Angewandte Chemie International (p. 3842-3846) - 2017

10.1002/anie.201611265 View at source

  • ISSN/ISBN 1433-7851

OpenMolcas: From Source Code to Insight

  • Fdez. Galván, I.
  • Vacher, M.
  • Alavi, A.
  • Angeli, C.
  • Aquilante, F.
  • Autschbach, J.
  • Bao, J.J.
  • Bokarev, S.I.
  • Bogdanov, N.A.
  • Carlson, R.K.
  • Chibotaru, L.F.
  • Creutzberg, J.
  • Dattani, N.
  • Delcey, M.G.
  • Dong, S.S.
  • Dreuw, A.
  • Freitag, L.
  • Frutos, L.M.
  • Gagliardi, L.
  • Gendron, F.
  • Giussani, A.
  • González, L.
  • Grell, G.
  • Guo, M.
  • Hoyer, C.E.
  • Johansson, M.
  • Keller, S.
  • Knecht, S.
  • Kovačević, G.
  • Källman, E.
  • Li Manni, G.
  • Lundberg, M.
  • Ma, Y.
  • Mai, S.
  • Malhado, J.P.
  • Malmqvist, P.Å.
  • Marquetand, P.
  • Mewes, S.A.
  • Norell, J.
  • Olivucci, M.
  • Oppel, M.
  • Phung, Q.M.
  • Pierloot, K.
  • Plasser, F.
  • Reiher, M.
  • Sand, A.M.
  • Schapiro, I.
  • Sharma, P.
  • Stein, C.J.
  • Sørensen, L.K.
  • Truhlar, D.G.
  • Ugandi, M.
  • Ungur, L.
  • Valentini, A.
  • Vancoillie, S.
  • Veryazov, V.
  • Weser, O.
  • Wesołowski, T.A.
  • Widmark, P.-O.
  • Wouters, S.
  • Zech, A.
  • Zobel, J.P.
  • Lindh, R.
... View more Collapse

Journal of Chemical Theory and Computation (p. 5925-5964) - 2019

Editor: American Chemical Society

10.1021/acs.jctc.9b00532 View at source

  • ISSN/ISBN 1549-9626

On the mechanism of the photocyclization of azadienes

  • Marazzi, M.
  • Blanco-Lomas, M.
  • Rodríguez, M.A.
  • Campos, P.J.
  • Castaño, O.
  • Sampedro, D.
  • Frutos, L.M.
... View more Collapse

Tetrahedron (p. 730-736) - 2012

10.1016/j.tet.2011.10.101 View at source

  • ISSN/ISBN 0040-4020

Olefin isomerisation versus hydrozirconation: A case of a stable β-hydrogen-containing Zr-alkyl derivative

  • Petrisor, C.E.
  • Frutos, L.M.
  • Castaño, O.
  • Mosquera, M.E.G.
  • Royo, E.
  • Cuenca, T.

Dalton Transactions (p. 2670-2673) - 2008

10.1039/b803419m View at source

  • ISSN/ISBN 1477-9226

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

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

Molecular Switching by Electron Holes

  • García-Iriepa, C.
  • Frutos, L.M.

Chem (p. 1488-1489) - 2018

Editor: Elsevier Inc

10.1016/j.chempr.2018.06.010 View at source

  • ISSN/ISBN 2451-9294

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

  • Aquilante, F.
  • Autschbach, J.
  • Carlson, R.K.
  • Chibotaru, L.F.
  • Delcey, M.G.
  • De Vico, L.
  • Fdez. Galván, I.
  • Ferré, N.
  • Frutos, L.M.
  • Gagliardi, L.
  • Garavelli, M.
  • Giussani, A.
  • Hoyer, C.E.
  • Li Manni, G.
  • Lischka, H.
  • Ma, D.
  • Malmqvist, P.Å.
  • Müller, T.
  • Nenov, A.
  • Olivucci, M.
  • Pedersen, T.B.
  • Peng, D.
  • Plasser, F.
  • Pritchard, B.
  • Reiher, M.
  • Rivalta, I.
  • Schapiro, I.
  • Segarra-Martí, J.
  • Stenrup, M.
  • Truhlar, D.G.
  • Ungur, L.
  • Valentini, A.
  • Vancoillie, S.
  • Veryazov, V.
  • Vysotskiy, V.P.
  • Weingart, O.
  • Zapata, F.
  • Lindh, R.
... View more Collapse

Journal of Computational Chemistry (p. 506-541) - 2016

Editor: John Wiley and Sons Inc.

10.1002/jcc.24221 View at source

  • ISSN/ISBN 1096-987X

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