QCEXVAL Most Quoted Publications

Updated November 2013

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1. "Multiconfigurational Perturbation Theory - Applications in Electronic Spectroscopy".
   B. O. Roos, K. Andersson, M. P. Fülscher, P.-A. Malmqvist, L. Serrano-Andrés, K. Pierloot, and M. Merchán,
   Advances in Chemical Physics: New Methods in Computational Quantum Mechanics.
   Ed. I. Prigogine and S. Rice, John Wiley, New York (1996). Vol. 93, p. 219-331.
   
   Times cited: 459
   
   
   
2. "The Multi-State CASPT2 Method".
   J. Finley, P.-A. Malmqvist, B. O. Roos, and L. Serrano-Andrés,
   Chemical Physics Letters, 288, 299-306 (1998).
   
   Times cited: 449
   
   
   
3. "Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?".
   D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andrés,
   Molecular Physics, 97, 859-868 (1999).
   
   Times cited: 372
   
   
   
4. "Towards an Accurate Molecular Orbital Theory for Excited States: Ethene, Butadiene, and Hexatriene".
   L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, R. Lindh, and B. O. Roos,
   Journal of the Chemical Physics, 98, 3151-3162 (1993).
   
   Times cited: 342
   
   
   
5. "Software News and Update MOLCAS 7: The Next Generation".
   F. Aquilante, L. De Vico, N. Ferré, G. Ghigo, P.-A. Malmqvist, P. Neogrady, T. B. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andrés, M. Urban, V. Veryazov, and R. Lindh,
   Journal of Computationa Chemistry, 31, 224-247 (2010).
   
   Times cited: 324
   
   
   
6. "Density-Matrix Averaged Atomic Natural Orbital (ANO) Basis-Sets for Correlated Molecular Wave-Functions. 3. First-Row Transition-Metal Atoms".
   R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.-O. Widmark, and B. O. Roos,
   Theoretical Chimica Acta, 92, 149-181 (1995).
   
   Times cited: 223
   
   
   
7. "Computational Evidence in Favor of a Two-State, Two-Mode Model of the Retinal Chromophore Photoisomerization".
   R. González-Luque, M. Garavelli, F. Bernardi, M. Merchán, M. A. Robb, and M. Olivucci,
   Proceedings of the National Academy of Sciences of the United States of America, 97, 9379-9384 (2000).
   
   Times cited: 198
   
   
   
8. "Ultrafast Internal Conversion of Excited Cytosine via the Lowest pipi* Electronic Singlet State".
   M. Merchán and L. Serrano-Andrés,
   Journal of the American Chemical Society, 125, 8108-8109 (2003)
   
   Times cited: 160
   
   
9. "Adenine and 2-Aminopurine: Paradigms of Modern Theoretical Photochemistry".
   L. Serrano-Andrés, M. Merchán, and A. C. Borin,
   Proceedings of the National Academy of Sciences USA, 103, 8691-8696 (2006).
   
   Times cited: 152
   
   
   
10. "A Theoretical Study of the Electronic Spectra of Adenine and Guanine".
    M. P. Fülscher, L. Serrano-Andrés, and B. O. Roos,
    Journal of the American Chemical Society, 119, 6168-6176 (1997).
    
    Times cited: 143
    
    
    
11. "Theoretical Study of the Absorption and Emission Spectra of Indole in Gas Phase and Solvent".
    L. Serrano-Andrés and B. O. Roos,
    Journal of the American Chemical Society, 118, 185-195 (1996).
    
    Times cited: 142
    
    
    
12. "Theoretical Study of the Electronic Spectra of Cyclopentadiene, Pyrrole, and Furan".
    L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, B. O. Roos, and M. P. Fülscher,
    Journal of the American Chemical Society, 115, 6184-6197 (1993).
    
    Times cited: 139
    
    
    
13. "Theoretical Study of the Internal Charge Transfer in Aminobenzonitriles".
    L. Serrano-Andrés, M. Merchán, R. Lindh, and B. O. Roos,
    Journal of the American Chemical Society, 117, 3189-3202 (1995).
    
    Times cited: 130
    
    
    
14. "Unified model for the ultrafast decay of pyrimidine nucleobases".
    M. Merchán, R. González, T. Climent, L. Serrano-Andrés, E. Rodriguez, M. Reguero, and D. Pelaez,
    Journal of Physical Chemistry B, 110, 22471-22476 (2006)
    
    Times cited: 117
    
    
15. "Theoretical Study of the Electronic Spectrum of all-trans-1,3,5,7-Octatetraene".
    L. Serrano-Andrés, R. Lindh, B. O. Roos, and M. Merchán,
    Journal of the Physical Chemistry, 97, 9360-9368 (1993).
    
    Times cited: 114