|
|
LLUÍS BLANCAFORT GROUP EXCITED STATES AND NON-ADIABATIC PROCESSES |
|
|||||
|
|
LLUÍS BLANCAFORT GROUP EXCITED STATES AND NON-ADIABATIC PROCESSES |
|
|||||
|
1. "Disaggregation-induced fluorescence enhancement
of NIAD-4 for the optical imaging of amyloid-beta fibrils" Peccati, F.;
Hernando, J.; Blancafort, L.; Solans, X.; Sodupe, M. Phys. Chem. Chem. Phys. 2015,
17, 19718-19725. |
|
2. "Polarizable QM/MM multiconfiguration
self-consistent field approach with state-specific corrections: Environment effects
on cytosine absorption spectrum. J. Chem. Theory Comput. 2015, 11, 1674-1682. |
|
3. "Conical intersection optimization using composed
stepsinside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with
microiterations" Ruiz-Barragan, S.; Morokuma, K.; Blancafort, L. J.
Chem. Theory Comput. 2015, 11,
1585-1594. |
|
4. "Photochemistry and Photophysics at Extended
Seams of Conical Intersection" Blancafort, L. ChemPhysChem 2014, 15, 3166-3181. |
|
5. "On the performance of the Kohn–Sham orbital
approach in the calculation of electron transfer parameters. The three state
model" Butchosa, C.; Simon, S.; Blancafort, L.; Voityuk, A. A.; Phys.
Chem. Chem. Phys. 2014, 16,
1754-1762. |
|
6. "Exciton delocalization, charge transfer, and
electronic coupling for singlet excitation energy transfer between stacked
nucleobases in DNA: An MS-CASPT2 study" Blancafort, L.; Voityuk, A. A.
J. Chem. Phys. 2014, 140,
095102. |
|
7. "The response of the electronic structure to
electronic excitation and double bond torsion in fulvene: a combined QTAIM,
stress tensor and MO perspective" Jenkins, S.; Blancafort, L.; Kirk, S.
R.; Bearpark, M. J. Phys. Chem. Chem. Phys. 2014, 16, 7115-7126. |
|
8. “A conical intersection model to explain aggregation induced
emission in diphenyl dibenzofulvene” Li, Q.; Blancafort, L. Chem. Comm. 2013, 49, 5966-5968. |
|
9. “Ultrafast above-threshold dynamics of the radical
anion of a prototypical quinone electron acceptor” Horke, D. A.; Li, Q.; Blancafort,
L.; Verlet, J. R. R. Nat. Chem. 2013,
5, 711-717. |
|
10. “Photochemistry and photophysics of the amino and
imino tautomers of 1-methylcytosine: tautomerisation as a side product of the
radiationless decay” Photoch. Photobio.
Sci. 2013, 12, 1401-1408. |
|
11. “Photophysics of fulvene under the non-resonant Stark
effec. Shaping the conical intersection seam” Ruiz-Barragan, S.; Blancafort,
L. Faraday Discuss. 2013, 163, 497-512. |
|
12. “Conical intersection optimization based on a double
Newton-Raphson algorithm using composed steps” Ruiz-Barragan, S.; Robb, M.
A.; Blancafort, L. J. Chem. Theory
Comput. 2013, 9,
1433-1442. |
|
13. “Role of hyperconjugation in the 2,2-shift reactivity of
bicyclo[2.1.0]pentane and cyclopropane radical cations: A computational
study” Blancafort, L.; Williams, F. J.
Phys. Chem. A 2012, 116,
10607-10614. |
|
14. “A Valence bond description of the prefulvene extended
conical intersection seam of benzene” Blancafort, L.; Robb, M. A. J. Chem. Theor. Comput. 2012, 8, 4922-4930. |
|
15. “MS-CASPT2 study of hole transfer in guanine-indole
complexes using the generalized Mulliken-Hush method: Effective two-state
treatment” Butchosa, C.; Simon, S.; Blancafort, L.; Voityuk, A. A. J. Phys. Chem. B 2012, 116, 7815-7820. |
|
16. “Wave packet dynamics at an extended seam of conical
intersection: Mechanism of the light-induced Wolff rearrangement” Li, Q.;
Migani, A.; Blancafort, L. J. Phys.
Chem. Lett. 2012, 3,
1056-1061. |
|
17. “Irreversible phototautomerization of o-phthalaldehyde
through electronic relocation” Li, Q.; Migani, A.; Blancafort, L. Phys. Chem. Chem. Phys 2012, 14, 6561-6568. |
|
18. “Quantum dynamics study of fulvene double bond photoisomerization:
the role of intramolecular vibrational energy redistribution and excitation
energy” Blancafort, L.; Gatti, F.; Meyer, H.-D. J. Chem. Phys. 2011, 135,
134303. |
|
19. “A non-adiabatic
quantum-classical dynamics study of the intramolecular excited state hydrogen
transfer in ortho-Nitrobenzaldehyde”
Leyva, V.; Corral, I.; Feixas, F.; Migani, A.; Blancafort, L.;
González-Vázquez, J.; González, L. Phys. Chem. Chem. Phys. 2011, 13,
14685 – 14693. |
|
20. “Local Excitation of the 5-Bromouracil Chromophore in
DNA. Computational and UV Spectroscopic Studies” Storoniak, P.; Rak, J.;
Polska, K.; Blancafort, L. J. Phys.
Chem. B 2011, 115,
4532-4537. |
|
21.
“Ultrafast Irreversible Phototautomerization of
ortho-Nitrobenzaldehyde” Migani, A.; Leyva, V.; Feixas, F.; Schmierer, T.;
Gilch, P.; Corral, I.; González, L.; Blancafort, L. Chem. Comm. 2011, 47,
6383-6385. |
|
22.
“A global picture of the S1/S0 conical intersection
seam of benzene” Li, Q.; Mendive-Tapia, D.;
Paterson, M. J.; Migani, A. Bearpark, M. J.; Robb, M. A.; Blancafort, L. Chem. Phys. 2010, 377, 60-65. |
|
23.
“Exploring the sloped-to-peaked S2/S1 seam of
intersection of thymine with electronic structure and direct quantum dynamics
calculations” Asturiol, D.; Lasorne, B.;
Worth, G. A.; Robb, M. A.; Blancafort, L. Phys.
Chem. Chem. Phys. 2010, 12,
4949-4958. |
|
24.
“Tuning aromaicity in trigonal alkaline earth metal clusters and their alkali
metal salts” Jiménez-Halla, J. O. C.; Matito, E.; Blancafort, L.; Robles, J.;
Solà, M. J. Comp. Chem. 2009, 30, 2764-2776. |
|
25.
"Photophysics of the p,p* and n,p*
states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly
dynamics" Asturiol, D.; Lasorne, B.;
Robb, M. A.; Blancafort, L. J Phys Chem A 2009, 113,
10211-10218. |
|
26.
"MS-CASPT2
Assignment of the UV/Vis Absorption Spectrum of Diazoquinones Undergoing the
Photoinduced Wolff Rearrangement" Li, Q. S.; Migani, A.;
Blancafort, L. J. Phys. Chem. A 2009, 113, 9413-9417. |
|
27.
"Benign
Decay vs. Photolysis in the Photophysics and Photochemistry of 5-Bromouracil.
A Computational Study" Kobylecka, M.; Migani, A.; Asturiol, D.; Rak, J.;
Blancafort, L. J. Phys. Chem. A 2009, 113, 5489-5495. |
|
28.
"Excess
charge delocalization in organic and biological molecules: some theoretical
notions" Blancafort, L.;
Duran, M.; Poater, J.; Salvador, P.; Simon, S.; Sola, M.; Voityuk, A. A. Theor.
Chem. Acc. 2009, 123, 29-40. |
|
29.
“Electronic
states of o-nitrobenzaldehyde: a
combined experimental and theoretical study” Leyva, V.; Corral, |
|
30.
“Automatic
generation of active coordinates for quantum dynamics calculations:
Application to the dynamics of benzene photochemistry” Lasorne, B.; Sicilia,
F.; Bearpark, M. J.; Robb, M. A.; Worth, G. A.; Blancafort, L. J. Chem. Phys. 2008, 128, 124307. |
|
31.
“New
Algorithms for Optimizing and Linking Conical Intersection Points” Sicilia,
F.; Blancafort, L.; Bearpark, M. J.; Robb, M. A. J. Chem. Theory and Comput. 2008, 4, 257-266. |
|
32.
“An
extended conical intersection seam associated with a manifold of decay paths:
excited-state intramolecular proton transfer in o-hydroxybenzaldehyde” Migani, A.; Blancafort, L.; Robb, M. A.;
DeBellis, A. D. J. Am. Chem. Soc. 2008,
130, 6932-6933. |
|
33.
“Water
effect on the excited-state decay paths of singlet excited cytosine” Blancafort,
L.; Migani, A. J. Photochem. Photobiol.
A: Chem. 2007, 190,
283-290. |
|
34.
“Modeling
thymine photodimerizations in DNA: Mechanism and correlation diagrams”
Blancafort, L.; Migani, A. J. Am. Chem.
Soc. 2007, 129,
14540-14541. |
|
35.
“Quadratic
description of conical intersections: Characterization of critical point on
the extended seam” Sicilia, F.; Blancafort, L.; Bearpark, M. J.; Robb, M. A. J. Phys. Chem. A 2007, 111, 2182-2192. |
|
36.
“An analytical second-order description of
the S0/S1 intersection seam: fulvene
revisited” Sicilia, F.; Blancafort, L.; Bearpark,
M. J.; Robb, M. A. Theor. Chem. Acc. 2007, 118, 241-251. |
|
37.
“Energetics
of cytosine singlet excited-state decay paths - A difficult case for CASSCF
and CASPT2” Blancafort, L. Photochem. Photobiol.
2007, 83, 603-610. |
|
38.
“MS-CASPT2
Calculation of excess electron transfer in stacked DNA nucleobases”
Blancafort, L.; Voityuk, A. A. J. Phys.
Chem. A 2007, 111,
4714-4719. |
|
39.
“Excited-state
potential energy surface for the photophysics of adenine”, L. Blancafort, J. Am. Chem. Soc. 2006, 128, 210-219. |
|
40.
“Pseudo-Jahn-Teller
effect as the origin of the exalted frequency of the b2u Kekule
mode in the 11B2u excited state of benzene” Blancafort,
L.; Solà, M. J. Phys. Chem. A 2006,
110, 11219-11222. |
|
41.
“Ring
puckering of cyclooctatetraene and cyclohexane is induced by
pseudo-Jahn-Teller coupling” Blancafort, L.; Bearpark, M. J.; Robb, M. A. Mol. Phys. 2006, 104, 2007-2010. |
|
42.
“CASSCF/CAS-PT2
study of hole transfer in stacked nucleobases”, L. Blancafort, A. Voityuk, J. Phys. Chem. A 2006, 110, 6426-6432. |
|
43.
Mapping
the intersection space of the ground and first excited states of
fulvene", M. J. Bearpark, L. Blancafort, M. J. Paterson, Mol. Phys. 2006, 104, 1033-1038. |
|
44.
"Canonical
Watson–Crick base pair interactions in p,p*
type triplet states", M. Noguera, L. Blancafort, M. Sodupe, J. Bertran, Mol. Phys. 2006, 104, 925-931. |
|
45.
“Mechanism
of an exceptional class of photostabilizers: A seam of conical intersection
parallel to excited state intramolecular proton transfer (ESIPT) in
o-hydroxyphenyl-(1,3,5)-triazine”, M. J. Paterson, M. A. Robb, L. Blancafort, A. D. Debellis,
J. Phys. Chem. A 2005, 109, 7527-7537. |
|
46.
“Singlet
excited-state dynamics of 5-fluorocytosine and cytosine: an experimental and
theoretical study”, L. Blancafort, B. Cohen, P. M. Hare, B. Kohler, M. A.
Robb, J. Phys. Chem. A 2005, 109, 4431-4436. |
|
47.
“Conical
intersections: A perspective on the computation of spectroscopic Jahn-Teller
parameters and the degenerate intersection space”, M. J. Paterson, M. J.
Bearpark, M. A. Robb, L. Blancafort, G. Worth, Phys. Chem. Chem. Phys.
2005, 7, 2100-2115. |
|
48.
“Intramolecular
electron transfer in bis(methylene) adamantyl radical cation: a case study of
diabatic trapping”, L. Blancafort, P. Hunt, M. A. Robb, J. Am. Chem. Soc.
2005, 127, 3391-3399. |
|
49.
“Triplet-state
formation along the ultrafast decay of excited singlet cytosine”, M. Merchán,
L. Serrano-Andrés, M. A. Robb, L. Blancafort, J. Am. Chem. Soc. 2005, 127, 1820-1825. |
|
50.
“Key
role of a three-state intersection in the ultrafast decay of singlet excited
cytosine”, L. Blancafort, M. A. Robb, J. Phys. Chem. A, 2004, 108, 10609-10614. |
|
51.
“The
curvature of the conical intersection seam: An approximate second-order
analysis”, M. Paterson, M. J. Bearpark, M. A. Robb, L. Blancafort, J.
Chem. Phys. 2004, 121, 11562-11571. |
|
52.
"Triplet
(p,p*) reactivity of the guanine-cytosine DNA base pair:
Benign deactivation versus double tautomerization via intermolecular hydrogen
transfer”, L. Blancafort, J. Bertran, M. Sodupe, J. Am. Chem. Soc. 2004, 126, 12770-12771. |
|
53.
"Theoretical
study of benzotriazole UV photostability: Ultrafast deactivation through
coupled proton and electron transfer triggered by a charge-transfer
state", M. J. Paterson, M. A. Robb, L. Blancafort, A. D. DeBellis, J.
Am. Chem. Soc. 2004, 126, 2912-2922. |
|
54.
“Evaluation
of the analogy between exceptions to the generalized maximum hardness
principle for non-totally-symmetric vibrations and the pseudo-Jahn-Teller
effect”, L. Blancafort, M. Torrent-Sucarrat, J. M. Luis, M. Duran, M. Solà, J. Phys. Chem. A 2003, 107, 7337-7339. |
|
55.
“A
new efficient approach to the direct restricted active space self-consistent
field method”, M. Klene, M. A. Robb, L. Blancafort, M. J. Frisch, J. Chem. Phys. 2003, 119, 713-728. |
|
56.
“A valence-bond-based
complete-active-space self-consistent-field method for the evaluation of
bonding in organic molecules”, L. Blancafort, P. Celani, M. J. Bearpark, M.
A. Robb, Theor. Chem. Acc. 2003,
110, 92-99. |
|
57.
“Photoinduced electron transfer in squaraine dyes: Sensitization of
large band gap semiconductors”, M. J. Paterson, L. Blancafort, S. Wilsey, M.
A. Robb, J. Phys. Chem. A 2002,
106, 11431-11439. |
|
58.
"The Pseudo-Jahn-Teller
Effect: A CASSCF Diagnostic", M. J. Bearpark, L. Blancafort, M. A. Robb,
Molec. Phys. 2002, 100, 1735-1739. |
|
59.
"Quenching of Tryptophan
1(p,p*) Fluorescence Induced by Intramolecular Hydrogen Abstraction via an
Aborted Decarboxylation Mechanism", L. Blancafort, D. González, M.
Olivucci, M. A. Robb, J. Am. Chem. Soc.
2002, 124, 6398-6406. |
|
60.
"Ultrafast Decay of
Electronically Excited Singlet Cytosine via a p,p* to nO,p* State Switch", N.
Ismail, L. Blancafort, M. Olivucci, B. Kohler, M. A. Robb, J. Am. Chem. Soc. 2002, 124, 6818-6819. |
|
61.
"Potential Energy
Surface Crossings and the Mechanistic Spectrum for Intramolecular Electron
Transfer in Organic Radical Cations", L. Blancafort, F. Jolibois, M.
Olivucci, M. A. Robb, J. Am. Chem. Soc.
2001, 123, 722-732. |
|
62.
"The Valence Isomerization of Cyclooctatetraene to
Semibullvalene", O. Castaño, L. M. Frutos, R. Palmeiro, R. Notario, J.
L. Andrés, R. Gomperts, L. Blancafort, M. A. Robb, Angew. Chem. Int. Ed. 2000, 39, 2095-2097. |
|
63.
"Intramolecular Electron
Transfer: Independent (Ground State) Adiabatic (Chemical) and Nonadiabatic
Reaction Pathways in Bis(hydrazine) Radical Cations", E. Fernández, L.
Blancafort, M. Olivucci, M. A. Robb, J.
Am. Chem. Soc. 2000, 122, 7528-7533. |
|
1999 |
|
64.
"Theoretical Study of the Rearrangement of Housane
Radical Cations: Key Role of a Transient Cyclopentane-1,3-diyl
Intermediate", L. Blancafort, W. Adam, D. González, M. Olivucci, T.
Vreven, M. A. Robb, J. Am. Chem. Soc.
1999, 121, 10583-10590. |
|
1997 |
|
65.
"Kinetic Resolution of Racemic
Halohydrins, Precursors of Optically Active Di- and Trialkyl-Substituted
Epoxides, with Lipase from Pseudomonas
sp.", W. Adam, L. Blancafort, C. R. Saha-Möller, Tetrahedron: Asymmetry 1997, 8, 3189-3192. |
|
66.
"Reaction of a-Peroxy Lactones with C, N, P
and S Nucleophiles: Adduct Formation and Nucleophile Oxidation by
Nucleophilic Attack at and Biphilic Insertion into the Peroxide Bond",
W. Adam, L. Blancafort, J. Org. Chem.
1997, 62, 1623-1629. |
|
1996 |
|
67.
"Stereoselective
Cycloaddition and Epoxidation of Enol Ethers by a-Peroxy Lactone as a Function
of Steric and Stereoelectronic Effects", W. Adam, L. Blancafort, J. Org. Chem. 1996, 61, 8432-8438. |
|
68.
"Steric and
Stereoelectronic Control of the Mode Selectivity as a Function of Alkene Structure
in the Reaction with Dimethyl a-Peroxy Lactone: Cycloadducts and Ene Products versus Epoxides", W.
Adam, L. Blancafort, J. Am. Chem. Soc. 1996, 118, 4478-4487. |
