QCEXVAL Most Quoted Publications
Updated November 2013
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"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
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"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
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"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
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"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
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"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
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"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
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"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
- "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
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"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
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"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
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"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
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"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
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"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
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"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
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"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