Merchán, Manuela: search on Z-Library

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1

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2−6)

Segarra-Martí, Javier, Merchán, Manuela, Roca-Sanjuán, Daniel

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.61 MB

english, 2012

2

Singlet−Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces

González-Luque, Remedios, Climent, Teresa, González-Ramírez, Israel, Merchán, Manuela, Serrano-Andrés, Luis

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 1.81 MB

english, 2010

3

Deciphering Intrinsic Deactivation/Isomerization Routes in a Phytochrome Chromophore Model

Altoè, Piero, Climent, Teresa, De Fusco, Giulia C., Stenta, Marco, Bottoni, Andrea, Serrano-Andrés, Luis, Merchán, Manuela, Orlandi, Giorgio, Garavelli, Marco

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 1.99 MB

english, 2009

4

A theoretical study of the electronic spectrum of bithiophene

Rubio, Mercedes, Merchán, Manuela, Ortí, Enrique, Roos, Björn O.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 381 KB

english, 1995

5

Photophysics of 1-Aminonaphthalene: A Theoretical and Time-Resolved Experimental Study

Montero, Raúl, Longarte, Asier, Conde, Álvaro Peralta, Redondo, Carolina, Castaño, Fernando, González-Ramírez, Israel, Giussani, Angelo, Serrano-Andrés, Luis, Merchán, Manuela

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.03 MB

english, 2009

6

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 - ()] AIP Conference Proceedings - Ultrafast Electron Transfer in Photosynthesis: Reduced Pheophytin and Quinone Interaction Mediated by Conical Intersections

Olaso-González, Gloria, Merchán, Manuela, Serrano-Andrés, Luis, Simos, Theodore E., Maroulis, George

Year:

2007

File:

PDF, 712 KB

2007

7

A combined theoretical and experimental determination of the electronic spectrum of acetone

Merchán, Manuela, Roos, Björn O., McDiarmid, Ruth, Xing, Xing

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 459 KB

english, 1996

8

Computation of conical intersections by using perturbation techniques

Serrano-Andrés, Luis, Merchán, Manuela, Lindh, Roland

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 351 KB

english, 2005

9

The Role of Adenine Excimers in the Photophysics of Oligonucleotides

Olaso-González, Gloria, Merchán, Manuela, Serrano-Andrés, Luis

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.20 MB

english, 2009

10

Theoretical study of the electronic spectrum of p-benzoquinone

Pou-Amérigo, Rosendo, Merchán, Manuela, Ortı́, Enrique

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 411 KB

english, 1999

11

Determination of the Electron-Detachment Energies of 2′-Deoxyguanosine 5′-Monophosphate Anion: Influence of the Conformation

Rubio, Mercedes, Roca-Sanjuán, Daniel, Serrano-Andrés, Luis, Merchán, Manuela

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 322 KB

english, 2009

12

Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers

Roca-Sanjuán, Daniel, Olaso-González, Gloria, González-Ramírez, Israel, Serrano-Andrés, Luis, Merchán, Manuela

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 1.97 MB

english, 2008

13

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 - ()] AIP Conference Proceedings - Toward an Understanding of the Spectral Tuning in Rhodopsin

Olaso-González, Gloria, Tomasello, Gaia, Altoè, Piero, Stenta, Marco, Serrano-Andrés, Luis, Merchán, Manuela, Garavelli, Marco, Simos, Theodore E., Maroulis, George

Year:

2007

Language:

english

File:

PDF, 990 KB

english, 2007

14

Theoretical study of the electronic spectrum of magnesium-porphyrin

Rubio, Mercedes, Roos, Björn O., Serrano-Andrés, Luis, Merchán, Manuela

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 347 KB

english, 1999

15

[AIP Computational Methods in Science and Engineering - ()] AIP Conference Proceedings - Bioexcimers as Precursors of Charge Transfer and Reactivity in Photobiology

Serrano-Andrés, Luis, Merchán, Manuela, Roca-Sanjuán, Daniel, Olaso-González, Gloria, Rubio, Mercedes, Maroulis, George, Simos, Theodore E.

Year:

2007

Language:

english

File:

PDF, 1.81 MB

english, 2007

16

The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory

Pou-Amérigo, Rosendo, Merchán, Manuela, Nebot-Gil, Ignacio, Malmqvist, Per-Åke, Roos, Björn O.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.05 MB

english, 1994

17

A theoretical insight into the photophysics of psoralen

Serrano-Pérez, Juan José, Serrano-Andrés, Luis, Merchán, Manuela

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 418 KB

english, 2006

18

Theoretical Insight into the Intrinsic Ultrafast Formation of Cyclobutane Pyrimidine Dimers in UV-Irradiated DNA: Thymine versus Cytosine

Serrano-Pérez, Juan José, González-Ramírez, Israel, Coto, Pedro B., Merchán, Manuela, Serrano-Andrés, Luis

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 601 KB

english, 2008

19

Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene

Serrano-Andrés, Luis, Merchán, Manuela, Nebot-Gil, Ignacio, Lindh, Roland, Roos, Björn O.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.37 MB

english, 1993

20

Excited states of the water molecule: Analysis of the valence and Rydberg character

Rubio, Mercedes, Serrano-Andrés, Luis, Merchán, Manuela

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 727 KB

english, 2008

21

Cyclobutane Pyrimidine Photodimerization of DNA/RNA Nucleobases in the Triplet State

Climent, Teresa, González-Ramírez, Israel, González-Luque, Remedios, Merchán, Manuela, Serrano-Andrés, Luis

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.79 MB

english, 2010

22

Ab initio determination of the electron affinities of DNA and RNA nucleobases

Roca-Sanjuán, Daniel, Merchán, Manuela, Serrano-Andrés, Luis, Rubio, Mercedes

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 524 KB

english, 2008

23

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 - ()] AIP Conference Proceedings - Ultrafast Electron Transfer in Photosynthesis: Reduced Pheophytin and Quinone Interaction Mediated by Conical Intersections

Olaso-González, Gloria, Merchán, Manuela, Serrano-Andrés, Luis, Simos, Theodore E., Maroulis, George

Year:

2007

Language:

english

File:

PDF, 712 KB

english, 2007

24

Photoreactivity of Furocoumarins and DNA in PUVA Therapy: Formation of Psoralen−Thymine Adducts

Serrano-Pérez, Juan José, Merchán, Manuela, Serrano-Andrés, Luis

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 1.25 MB

english, 2008

25

A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π[sup ∗] triplet donors to 1,3,5,7-cyclooctatetraene

Frutos, Luis Manuel, Castaño, Obis, Andrés, José Luis, Merchán, Manuela, Acuña, A. Ulises

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 596 KB

english, 2004

26

Electrostatic Control of the Photoisomerization Efficiency and Optical Properties in Visual Pigments: On the Role of Counterion Quenching

Tomasello, Gaia, Olaso-González, Gloria, Altoè, Piero, Stenta, Marco, Serrano-Andrés, Luis, Merchán, Manuela, Orlandi, Giorgio, Bottoni, Andrea, Garavelli, Marco

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.80 MB

english, 2009

27

Communication: Electronic UV-Vis transient spectra of the [middle dot]OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2∕∕CASSCF) theory

Francés-Monerris, Antonio, Merchán, Manuela, Roca-Sanjuán, Daniel

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 410 KB

english, 2013

28

On the photophysics and photochemistry of the water dimer

Segarra-Martí, Javier, Roca-Sanjuán, Daniel, Merchán, Manuela, Lindh, Roland

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.15 MB

english, 2012

29

A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene

Schmalz, Thomas G., Serrano-Andrés, Luis, Sauri, Vicenta, Merchán, Manuela, Oliva, Josep M.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 665 KB

english, 2011

30

The electronic spectra of aryl olefins: A theoretical study of phenylacetylene

Serrano-Andrés, Luis, Merchán, Manuela, Jabłoński, Mirosław

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 526 KB

english, 2003

31

Theoretical characterization of the lowest-energy absorption band of pyrrole

Roos, Björn O., Malmqvist, Per-Åke, Molina, Vincent, Serrano-Andrés, Luis, Merchán, Manuela

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 365 KB

english, 2002

32

Ab initio determination of the ionization potentials of DNA and RNA nucleobases

Roca-Sanjuán, Daniel, Rubio, Mercedes, Merchán, Manuela, Serrano-Andrés, Luis

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 345 KB

english, 2006

33

Ab initio study on the low-lying excited states of retinal

Merchán, Manuela, González-Luque, Remedios

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 414 KB

english, 1997

34

Origin of the Absorption Maxima of the Photoactive Yellow Protein Resolved via Ab Initio Multiconfigurational Methods

Coto, Pedro B., Martí, Sergio, Oliva, Mónica, Olivucci, Massimo, Merchán, Manuela, Andrés, Juan

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 420 KB

english, 2008

35

A CI study of the CuCO and CuCO+ complexes

Merchán, Manuela, Nebot-Gil, Ignacio, González-Luque, Remedios, Ortí, Enrique

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 1.11 MB

english, 1987

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