Mercedes Rubio

发表

Electronic spectra of tetrathiafulvalene and its radical cation: analysis of the performance of the time-dependent DFT approach

E. Ortí, P. Viruela, R. Viruela, 2002 .

A theoretical study on the low-lying excited states of 2,2':5',2''-terthiophene and 2,2':5',2'':5'',2'''-quaterthiophene.

E. Ortí, M. Merchán, Mercedes Rubio, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

The low-lying excited states of 2,2'-bithiophene: a theoretical analysis.

E. Ortí, M. Merchán, R. Pou-Amérigo, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

A theoretical study of the electronic spectrum of terthiophene

B. Roos, E. Ortí, M. Merchán, 1996 .

Interpretation of the electronic absorption spectrum of free base porphin by using multiconfigurational second-order perturbation theory

Manuela Merchán, Luis Serrano-Andrés, Björn O. Roos, 1998 .

Theoretical study of the electronic spectrum of magnesium-porphyrin

B. Roos, L. Serrano-Andrés, M. Merchán, 1999 .

THEORETICAL SPECTROSCOPY OF ORGANIC SYSTEMS

B. Roos, L. Serrano-Andrés, M. Merchán, 1999 .

DNA nucleobase properties and photoreactivity: Modeling environmental effects

L. Serrano-Andrés, N. Ferré, D. Roca‐Sanjuán, 2009 .

A Theoretical Study of the Electronic Spectra of the Biphenyl Cation and Anion

E. Ortí, M. Merchán, B. Roos, 1995 .

A theoretical study of the electronic spectrum of bithiophene

B. Roos, E. Ortí, M. Merchán, 1995 .

Chemoenzymatic syntheses of new optically active C2-symmetrical macrocyclic polyazacyclophanes

I. Alfonso, V. Gotor, Mercedes Rubio, 2005 .

On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution.

D. Roca‐Sanjuán, A. Borrego-Sánchez, Mercedes Rubio, 2020, Physical chemistry chemical physics : PCCP.

CHEMOENZYMATIC SYNTHESES OF POLYAMINES AND TETRAAZAMACROCYCLES

C. Astorga, I. Alfonso, V. Gotor, 2002 .

A theoretical study of the electronic spectrum of naphthalene

B. Roos, E. Ortí, M. Merchán, 1994 .

A theoretical analysis of the excited states in 2-benzoylthiophene

B. Roos, L. Serrano-Andrés, M. Merchán, 2003 .

Excited states of the water molecule: analysis of the valence and Rydberg character.

L. Serrano-Andrés, M. Merchán, Mercedes Rubio, 2008, The Journal of chemical physics.

Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked water

D. Roca‐Sanjuán, P. B. Coto, M. Merchán, 2013 .

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

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2008, The Journal of chemical physics.

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

Daniel Roca-Sanjuán, Manuela Merchán, Luis Serrano-Andrés, 2006, The Journal of chemical physics.

Electronic transitions in tetrathiafulvalene and its radical cation: A theoretical contribution

Manuela Merchán, Enrique Ortí, Mercedes Rubio, 2002 .

A THEORETICAL STUDY OF THE ELECTRONIC SPECTRUM OF BIPHENYL

B. Roos, E. Ortí, M. Merchán, 1995 .

Determination of the lowest-energy oxidation site in nucleotides: 2'-deoxythymidine 5'-monophosphate anion.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2006, The journal of physical chemistry. B.

The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)

E. Ortí, M. Merchán, Mercedes Rubio, 1995 .

Theoretical studies of isomers of C3H2 using a multiconfigurational approach

Jonna C. Stålring, B. Roos, Anders Bernhardsson, 2000 .

AMYR 2: A new version of a computer program for pair potential calculation of molecular associations

F. Torrens, J. Sánchez-Marín, Mercedes Rubio, 1998 .

A study of coronene—coronene association using atom—atom pair potentials

E. Ortí, J. Sánchez-Marín, Mercedes Rubio, 1996 .

An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch

Christopher E. Dateo, B. Roos, Timothy J. Lee, 2003 .

On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2012, Journal of chemical theory and computation.

A theoretical study of the electronic spectrum of s-tetrazine

B. Roos, Mercedes Rubio, 1999 .

Electronic Spectra of 2,2‘-Bithiophene and 2,2‘:5‘,2‘ ‘-Terthiophene Radical Cations: A Theoretical Analysis

E. Ortí, M. Merchán, Mercedes Rubio, 2001 .

Are most of the stationary points in a molecular association minima? Application of Fraga's potential to benzene–benzene

Francisco Torrens, José Sánchez-Marín, Mercedes Rubio, 1993, J. Comput. Chem..

Theoretical Study of the Electronic Spectra of the Biphenyl Cation and Anion.

E. Ortí, M. Merchán, B. Roos, 1996 .

Theoretical description of the fluoranthene-fluoranthene association using atom-atom pair potentials

E. Ortí, J. Sánchez-Marín, Mercedes Rubio, 1994 .