Nonadiabatic events and conical intersections

Annual Review of Physical Chemistry

Volumn 62, Issue , 2011, Pages 621-643

  Matsika, Spiridoula ^a   Krause, Pascal ^a  

^a Temple University   (United States)

Author keywords

amino acids; nuclear dynamics; nucleobases; photochemistry; photophysics; quantum chemistry; radiationless transitions

Indexed keywords

BIOMOLECULES;

AMINO-ACIDS; BASIC THEORY; BORN-OPPENHEIMER APPROXIMATION; BREAK DOWN; CONICAL INTERSECTION; NON-ADIABATIC; NUCLEAR DYNAMICS; NUCLEOBASES; PHOTOPHYSICS; RADIATIONLESS TRANSITION;

QUANTUM CHEMISTRY;

EID: 79953752974     PISSN: 0066426X     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev-physchem-032210-103450     Document Type: Article

References (147)

1. Born M, Oppenheimer R. 1927. Zur Quantentheorie der Molekeln. Ann. Phys. 84:457-84.
2. Von Neumann J, Wigner EP. 1929. On the behaviour of eigenvalues in adiabatic processes. Phys. Z. 30:467-70.
3. Teller E. 1937. The crossing of potential surfaces. J. Phys. Chem. 41:109-16.
4. Bernardi F, Olivucci M, Robb MA. 1990. Predicting forbidden and allowed cycloaddition reactions: potential surface topology and its rationalization. Acc. Chem. Res. 23:405-12.
5. Yarkony DR. 1996. Current issues in nonadiabatic chemistry. J. Phys. Chem. 100:18612-28.
6. Yarkony DR. 1996. Diabolical conical intersections. Rev. Mod. Phys. 68:985-1013. (Pubitemid 126332625)
7. Bernardi F, Olivucci M, Robb MA. 1996. Potential energy surface crossings in organic photochemistry. Chem. Soc. Rev. 25:321-28.
8. YarkonyDR. 1998. Conical intersections: diabolical and oftenmisunderstood. Acc. Chem. Res. 31:511-18.
9. Barckholtz TA, Miller TA. 1998. Quantitative insights about molecules exhibiting Jahn-Teller and related effects. Int. Rev. Phys. Chem. 17:435-524 . (Pubitemid 128441595)
10. Yarkony DR. 2001. Conical intersections: the new conventional wisdom. J. Phys. Chem. A 105:6277-93. (Pubitemid 35378103)
11. Jasper AW, Zhu C, Nangia S, Truhlar DG. 2004. Introductory lecture: nonadiabatic effects in chemical dynamics. Faraday Discuss. 127:1-22. (Pubitemid 39369435)
12. Robb MA, Garavelli M, Olivucci M, Bernardi F. 2000. A computational strategy for organic photochemistry. In Reviews of Computational Chemistry, Vol. 15, ed. KB Lipkowitz, DB Boyd, pp. 87-146. New York:Wiley .
13. Domcke W, Yarkony DR, K̈ oppel H, eds. 2004. Conical Intersections: Electronic Structure, Dynamics and Spectroscopy. Singapore: World Sci.
14. Matsika S. 2007. Conical intersections in molecular systems. In Reviews of Computational Chemistry, Vol. 23, ed. KB Lipkowitz, TR Cundari, pp. 83-124. New York: Wiley.
15. Bersuker IB. 2006. The Jahn-Teller Effect. Cambridge, UK: Cambridge Univ. Press.
16. Stolow A. 2003. Femtosecond time-resolved photoelectron spectroscopy of polyatomicmolecules. Annu. Rev. Phys. Chem. 54:89-119.
17. Ashfold MNR, Cronin B, Devine AL, Dixon RN, Nix MGD. 2007. The role of πσ excited states in the photodissociation of heteroaromatic molecules. Science 312:1637-40.
18. Robinson GW, Frosch RP. 1962. Theory of electronic energy relaxation in the solid phase. J. Chem. Phys. 37:1962-73.
19. Bixon M, Jortner J. 1968. Intramolecular radiationless transitions. J. Chem. Phys. 48:715-26.
20. Freed KF. 1978. Radiationless transitions in molecules. Acc. Chem. Res. 11:74-80.
21. Born M, Huang K. 1954. Dynamical Theory of Crystal Lattices. Oxford, UK: Oxford Univ. Press.
22. LichtenW. 1963. Resonant charge exchange in atomic collisions. Phys. Rev. 131:229-38.
23. Smith FT. 1969. Diabatic and adiabatic representations for atomic collision problems. Phys. Rev. 179:111-23.
24. Pacher T, Cederbaum LS, K̈ oppel H. 1993. Adiabatic and quasidiabatic states in a gauge theoretical framework. Adv. Chem. Phys. 84:293-391.
25. O'Malley TF. 1971. Diabatic states of molecules: quasistationary electronic states. Adv. Atom.Mol. Phys. 7:223-49.
26. K̈ oppel H. 2004. Diabatic representation: methods for the construction of diabatic electronic states. See Ref. 13, pp. 175-204.
27. Mead CA, Truhlar DG. 1982. Conditions for the definition of a strictly diabatic electronic basis for molecular systems. J. Chem. Phys. 77:6090-98.
28. Atchity GJ, Xantheas SS, Ruedenberg K. 1991. Potential energy surfaces near intersections. J. Chem. Phys. 95:1862-76.
29. Longuet-Higgins HC, Opik U, Pryce MHL, Sack RA. 1958. Studies of the Jahn-Teller effect. II. The dynamical problem. Proc. R. Soc. Lond. Ser. A 244:1-16.
30. Herzberg G, Longuet-Higgins HC. 1963. Intersection of potential energy surfaces in polyatomic molecules. Discuss. Faraday Soc. 35:77-82.
31. Mead CA, Truhlar DG. 1979. On the determination of Born-Oppenheimer nuclear motion wave functions including complications due to conical intersection and identical nuclei. J. Chem. Phys. 70:2284-96.
32. Berry MV. 1984. Quantal phase factors accompanying adiabatic changes. Proc. R. Soc. Lond. Ser. A 392:45-57.
33. Mead CA. 1980. Superposition of reactive and nonreactive scattering amplitudes in the presence of a conical intersection. J. Chem. Phys. 72:3839-40.
34. Kendrick BK. 2003. Geometric phase effects in chemical reaction dynamics and molecular spectra. J. Phys. Chem. A 107:6739-56.
35. Kuppermann A. 1996. The geometric phase in reaction dynamics. In Dynamics of Molecules and Chemical Reactions, ed. RE Wyatt, JZH Zhang, pp. 411-72. New York: Marcel Dekker.
36. Engleman R. 1972. The Jahn-Teller Effect in Molecules and Crystals. New York:Wiley Intersci.
37. Bersuker IB, Polinger VZ. 1989. Vibronic Interactions in Molecules and Crystals. Berlin: Springer-Verlag.
38. Katriel J,Davidson ER. 1980. The non-crossing rule: triply degenerate ground-state geometries ofCH+4 . Chem. Phys. Lett. 76:259-62.
39. Matsika S, Yarkony DR. 2002. Accidental conical intersections of three states of the same symmetry. I. Location and relevance. J. Chem. Phys. 117:6907-10. (Pubitemid 35354136)
40. Keating SP, Mead CA. 1985. Conical intersections in a system of four identical nuclei. J. Chem. Phys. 82:5102-17.
41. Manolopoulos DE, Child MS. 1999. Cyclic phases at an n-fold degeneracy. Phys. Rev. Lett. 82:2223-27. (Pubitemid 129576105)
42. Han S, Yarkony DR. 2003. Conical intersections of three states: energies, derivative couplings, and the geometric phase effect in the neighborhood of degeneracy subspaces. Application to the allyl radical. J. Chem. Phys. 119:11561-69.
43. Han S, Yarkony DR. 2003. Nonadiabatic processes involving three electronic states. I. Branch cuts and linked pairs of conical intersections. J. Chem. Phys. 119:5058-68.
44. Kistler KA, Matsika S. 2008. Three-state conical intersections in cytosine and pyrimidinone bases. J. Chem. Phys. 128:215102.
45. Coe JD, Martinez TJ. 2005. Competitive decay at two- and three-state conical intersections in excited-state intramolecular proton transfer. J. Am. Chem. Soc. 127:4560-61. (Pubitemid 40489597)
46. Coe JD, OngMT, Levine BG,Martinez TJ. 2008. On the extent and connectivity of conical intersection seams and the effects of three-state intersections. J. Phys. Chem. A 112:12559-67.
47. K̈ oppel H, Domcke W, Cederbaum LS. 1984. Multimode molecular dynamics beyond the Born- Oppenheimer approximation. Adv. Chem. Phys. 57:59-246.
48. Domcke W, Stock G. 1997. Theory of ultrafast nonadiabatic excited-state processes and their spectroscopic detection in real time. Adv. Chem. Phys. 100:1-170. (Pubitemid 127066738)
49. Yarkony DR. 2001. Nuclear dynamics near conical intersections in the adiabatic representation. I. The effects of local topography on interstate transition. J. Chem. Phys. 114:2601-13. (Pubitemid 32873877)
50. Ben-Nun M, Molnar F, Schulten K, Martinez TJ. 2002. The role of intersection topography in bond selectivity of cis-trans photoisomerization. Proc. Natl. Acad. Sci. USA 99:1769-73. (Pubitemid 34168965)
51. Migani A, Sinicropi A, FerŕeN,Cembran A, Garavelli M, Olivucci M. 2004. Structure of the intersection space associated with Z/E photoisomerization of retinal in rhodopsin proteins. Faraday Discuss. 127:179-91. (Pubitemid 39369445)
52. Dempsey LP, Sechler TD, Murray C, LesterMI, Matsika S. 2009. State-resolved distribution of OH X 2 products arising from electronic quenching of OH A 2+ by N2. J. Chem. Phys. 130:104307.
53. AsturiolD, Lasorne B, Worth GA, Robb MA, Blancafort L. 2010. Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations. Phys. Chem. Chem. Phys. 12:4949-58.
54. Paterson MJ, Bearpark MJ, Robb MA, Blancafort LJ. 2004. The curvature of the conical intersection seam: an approximate second-order analysis. J. Chem. Phys. 121:11562-71. (Pubitemid 40044259)
55. Paterson MJ, Bearpark MJ, Robb MA, Blancafort LJ, Worth GA. 2005. Conical intersections: a perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate intersection space. Phys. Chem. Chem. Phys. 7:2100-15. (Pubitemid 40758450)
56. Sicilia F, Blancafort L, Bearpark MJ, Robb MA. 2007. Quadratic description of conical intersections: characterization of critical points on the extended seam. J. Phys. Chem. A 111:2182-92. (Pubitemid 46543219)
57. YarkonyDR. 2005. Escape from the double cone: optimized descriptions of the seam space using gateway modes. J. Chem. Phys. 123:134106.
58. Yarkony DR. 2005. On the connectivity of seams of conical intersections: seam curvature. J. Chem. Phys. 123:204101.
59. Lischka H, Dallos M, Szalay PG, Yarkony DR, Shepard R. 2004. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism. J. Chem. Phys. 120:7322-29.
60. Dallos M, Lischka H, Shepard R, Yarkony DR, Szalay PG. 2004. Analytic evaluation of nonadiabatic coupling terms at theMR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene. J. Chem. Phys. 120:7330-39.
61. Lengsfield BH, Yarkony DR. 1992. Nonadiabatic interactions between potential energy surfaces: theory and applications. In Advances in Chemical Physics: State-Selected and State-to-State Ion-Molecule Reaction Dynamics, Part 2, Theory, ed. M Baer, C-Y Ng, pp. 1-71. New York: Wiley.
62. Laikov D, Matsika S. 2007. Inclusion of second-order correlation effects for the ground and singly-excited states suitable for the study of conical intersections: the CIS(2) model. Chem. Phys. Lett. 448:132-37. (Pubitemid 350001355)
63. Levine BG, Ko C, Quenneville J, Martinez TJ. 2006. Conical intersections and double excitations in time-dependent density functional theory. Mol. Phys. 104:1039-51.
64. Toniolo A, Granucci G, Martinez TJ. 2003. Conical intersections in solution: a QM/MM study using floating occupation semiempirical configuration interaction wave functions. J. Phys. Chem. A 107:3822-30.
65. Keal TW, Koslowski A, Thiel W. 2007. Comparison of algorithms for conical intersection optimisation using semiempirical methods. Theor. Chem. Acc. 118:837-44.
66. Virshup AM, Punwong C, Pogorelov TV, Lindquist BA, Ko C, Martinez TJ. 2009. Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. J. Phys. Chem. B 113:3280-91.
67. Koga N, Morokuma K. 1985. Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient. Chem. Phys. Lett. 119:371-74.
68. Yarkony DR. 1990. On the characterization of regions of avoided surface crossings using an analytic gradient based method. J. Chem. Phys. 92:2457-63.
69. Farazdel A, DupuisM. 1991.Onthe determination of theminimum on the crossing seam of two potential energy surfaces. J. Comput. Chem. 12:276-82.
70. Ragazos IN, Robb MA, Bernardi F, Olivucci M. 1992. Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian. Chem. Phys. Lett. 119:217-23.
71. Manaa MR, Yarkony DR. 1993. On the intersection of two potential energy surfaces of the same symmetry: systematic characterization using a Lagrange multiplier constrained procedure. J. Chem. Phys. 99:5251-56.
72. Bearpark MJ, Robb MA, Schlegel HB. 1994. A direct method for the location of the lowest energy point on a potential surface crossing. Chem. Phys. Lett. 223:269-74.
73. Anglada JM, Bofill JM. 1997. A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces. J. Comput. Chem. 18:992-1003. (Pubitemid 127596024)
74. Zilberg S,Hass Y. 1999. Molecular photochemistry: a generalmethod for localizing conical intersections using the phase-change rule. Chem. Eur. J. 5:1755-65.
75. Ciminelli C, Granucci G, Persico M. 2004. The photoisomerization mechanism of azobenzene: a semiclassical simulation of nonadiabatic dynamics. Chem. Eur. J. 10:2327-41.
76. De Vico L, Olivucci M, Lindh R. 2005. New general tools for constrained geometry optimizations. J. Chem. Theory Comput. 1:1029-37.
77. Levine BG, Coe JD, Martinez TJ. 2008. Optimizing conical intersections without derivative coupling vectors: application tomultistatemultireference second-order perturbation theory (MS-CASPT2). J. Phys. Chem. B 112:405-13. (Pubitemid 351184614)
78. Yarkony DR. 2004. Marching along ridges: efficient location of energy-minimized conical intersections of two states using extrapolatable functions. J. Phys. Chem. A 108:3200-5.
79. Worth GA, Cederbaum LS. 2004. Beyond Born-Oppenheimer: molecular dynamics through a conical intersection. Annu. Rev. Phys. Chem. 55:127-55.
80. Mahapatra S. 2009. Excited electronic states and nonadiabatic effects in contemporary chemical dynamics. Acc. Chem. Res. 42:1004-15.
81. Tannor DJ. 2007. Introduction to Quantum Dynamics: A Time-Dependent Perspective. Sausalito, CA: Univ. Sci. Books.
82. Meyer HD,Gatti F, WorthGA, eds. 2009. Multidimensional QuantumDynamics:MCTDHTheory and Application. Weinheim: Wiley-VCH.
83. Feit MD, Fleck JA. 1983. Solution of the Schr ̈ odinger equation by a spectral method II: vibrational energy levels of triatomic molecules. J. Chem. Phys. 78:301-8.
84. Park TJ, Light JC. 1983. Unitary quantum time evolution by iterative Lanczos reduction. J. Chem. Phys. 85:5870-76.
85. Press WH, Teukolsky SA, Vetterling WT, Flannery BP. 1992. Numerical Recipes. Cambridge, UK: Cambridge Univ. Press.
86. Basler M, Gindensperger E, Meyer H-D, Cederbaum LS. 2008. Quantum dynamics through conical intersections in macrosystems: combining effective modes and time-dependent Hartree. Chem. Phys. 347:78-96.
87. MeyerHD, ManteU,Cederbaum LS. 1990. Themulti-configuration time-dependentHartree approach. Chem. Phys. Lett. 165:73-78.
88. Christopher PS, Shapiro M, Brumer P. 2006. Quantum control of internal conversion in 24-vibrationalmode pyrazine. J. Chem. Phys. 125:124310.
89. Heller EJ. 1975. Time-dependent approach to semiclassical dynamics. J. Chem. Phys. 62:1544-55.
90. Hack MD, Truhlar DG. 2000. Nonadiabatic trajectories at an exhibition. J. Phys. Chem. A 104:7917-26 .
91. Worth GA, Robb MA, Lasborne B. 2008. Solving the time-dependent Schr ̈ odinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems. Mol. Phys. 106:2077-91.
92. Martinez TJ, Ben-NunM, Levine RD. 1996. Multi-electronic-statemolecular dynamics: a wave function approach with applications. J. Phys. Chem. 100:7884-95. (Pubitemid 126804520)
93. Ben-NunM,Martinez TJ. 1998. Nonadiabatic molecular dynamics: validation of the multiple spawning method for a multidimensional problem. J. Chem. Phys. 108:7244-57.
94. Ben-NunM,Martinez TJ. 2002. Ab initio quantum molecular dynamics. Adv. Chem. Phys. 121:439-512.
95. Sobolewski AL, Domcke W. 2010. Molecular mechanisms of the photostability of life. Phys. Chem. Chem. Phys. 12:4897-98.
96. Crespo-Hernandez CE, Cohen B, Hare PM, Kohler B. 2004. Ultrafast excited-state dynamics in nucleic acids. Chem. Rev. 104:1977-2020.
97. Kistler KA, Matsika S. 2009. Quantum mechanical studies of the photophysics of DNA and RNA bases. In Multi-Scale Quantum Models for Biocatalysis, ed. DM York, T-S Lee, pp. 285-339. Amsterdam: Springer-Verlag.
98. Matsika S. 2005. Three-state conical intersections in nucleic acid bases. J. Phys. Chem. A 109:7538-45. (Pubitemid 41321594)
99. Blancafort L, Robb MA. 2004. Key role of a threefold state crossing in the ultrafast decay of electronically excited cytosine. J. Phys. Chem. A 108:10609-14.
100. Kang H, Lee KT, Jung B, Ko YJ, Kim SK. 2002. Intrinsic lifetimes of the excited state of DNA and RNA bases. J. Am. Chem. Soc. 124:12958-59. (Pubitemid 35247102)
101. Perun S, Sobolewski AL, Domcke W. 2006. Conical intersections in thymine. J. Phys. Chem. A 110:13238-44. (Pubitemid 46074924)
102. Merch́an M, Gonzalez-Luque R, Climent T, Serrano-Andŕes L, Rodriguez E, et al. 2006. Unified model for the ultrafast decay of pyrimidine nucleobases. J. Phys. Chem. B 110:26471-76. (Pubitemid 46133367)
103. Matsika S. 2004. Radiationless decay of excited states of uracil through conical intersections. J. Phys. Chem. A 108:7584-90.
104. He Y, Wu C, Kong W. 2003. Decay pathways of thymine and methyl-substituted uracil and thymine in the gas phase. J. Phys. Chem. A 107:5145-48.
105. Hare PM, Crespo-Hernandez CE, Kohler B. 2007. Internal conversion to the electronic ground state occurs via two distinct pathways for the pyrimidine bases in aqueous solution. Proc. Natl. Acad. Sci. USA 104:435-40. (Pubitemid 46123044)
106. ZgierskiMZ, Patchkovskii S, Fujiwara T, LimEC. 2005.Onthe origin of the ultrafast internal conversion of electronically excited pyrimidine bases. J. Phys. Chem. A 109:9384-87. (Pubitemid 41598521)
107. Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, et al. 2006. Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives. J. Am. Chem. Soc. 128:607-19. (Pubitemid 43157553)
108. Hudock HR, Levine BG, Thompson AL, Satzger H, Townsend D, et al. 2007. Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine. J. Phys. Chem. A 111:8500-8. (Pubitemid 47388003)
109. Szymczak JJ, Barbatti M, Hoo JTS, Adkins JA, Windus TL, et al. 2009. Photodynamics simulations of thymine: relaxation into the first excited singlet state. J. Phys. Chem. A 113:12686-93.
110. Improta R, Barone V, Lami A, Santoro F. 2009. Quantum dynamics of the ultrafast ππ/nπ population transfer in uracil and 5-fluoro-uracil in water and acetonitrile. J. Phys. Chem. B 113:14491-503.
111. Asturiol D, Lasorne B, Robb MA, Blancafort L. 2009. Photophysics of the π,π and n,π states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly dynamics. J. Phys. Chem. A 113:10211-18.
112. Kistler KA, Matsika S. 2007. Radiationless decay mechanism of cytosine: an ab initio study with comparisons to the fluorescent analogue 5-methyl-2-pyrimidinone. J. Phys. Chem. A 111:2650-61. (Pubitemid 46713276)
113. Zgierski MZ, Patchkovskii S, Lim EC. 2005. Ab initio study of a biradical radiationless decay channel of the lowest excited electronic state of cytosine and its derivatives. J. Chem. Phys. 123:081101.
114. Tomíc K, J̈ org T, Marian CM. 2005. Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine. J. Phys. Chem. A 109:8410-18. (Pubitemid 41396252)
115. Blancafort L. 2007. Energetics of cytosine singlet excited-state decay paths: a difficult case for CASSCF and CASPT2. Photochem. Photobiol. 83:603-10. (Pubitemid 46860287)
116. Ismail N, Blancafort L, Olivucci M, Kohler B, Robb MA. 2002. Ultrafast decay of electronically excited singlet cytosine via π,π to n,π state switch. J. Am. Chem. Soc. 124:6818-19. (Pubitemid 34633570)
117. Merch́an M, Serrano-Andŕes L, Robb M, Blancafort L. 2005. Ultrafast internal conversion of excited cytosine via the lowest ππ electronic singlet state. J. Am. Chem. Soc. 127:1820-25.
118. Hudock HR, Martinez TJ. 2008. Excited-state dynamics of cytosine revealmultiple intrinsic subpicosecond pathways. Chem. Phys. Chem. 9:2486-90.
119. KistlerKA, Matsika S. 2007. Cytosine in context: a theoretical study of substituent effects on the excitation energies of 2-pyrimidinone derivatives. J. Phys. Chem. A 111:8708-16.
120. Mburu E, Matsika S. 2008. An ab initio study of substituent effects on the excited states of purine derivatives. J. Phys. Chem. A 112:12485-91.
121. Delchev VB, Sobolewski AL, Domcke W. 2010. Comparison of the non-radiative decay mechanisms of 4-pyrimidinone and uracil: an ab initio study. Phys. Chem. Chem. Phys. 12:5007-15.
122. Nachtigallova D, LischkaH, Szymczak JJ, Barbatti M, Hobza P, et al. 2010. The effect of C5 substitution on the photochemistry of uracil. Phys. Chem. Chem. Phys. 12:4924-33.
123. Shukla MK, Leszczynski J. 2002. A theoretical investigation of excited-state properties of the adenineuracil base pair. J. Phys. Chem. A 106:1011-18. (Pubitemid 35275906)
124. Sobolewski AL, Domcke W. 2003. Ab initio study of the excited-state coupled electron-proton-transfer process in the 2-aminopyridine dimer. Chem. Phys. 294:73-83.
125. Sobolewski AL, Domcke W. 2004. Ab initio studies on the photophysics of the guanine-cytosine base pair. Phys. Chem. Chem. Phys. 6:2763-71.
126. SchultzT, Samoylova E, Radloff W,Hertel IV, Sobolewski AL, Domcke W. 2004. Efficient deactivation of a model base pair via excited-state hydrogen transfer. Science 306:1765-68. (Pubitemid 39601391)
127. Sobolewski AL, Domcke W, Ḧattig C. 2005. Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes. Proc. Natl. Acad. Sci. USA 102:17903-6. (Pubitemid 41798474)
128. Sobolewski AL, Domcke W. 2006. Role of electron-driven proton-transfer processes in the excited-state deactivation adenine-thymine base pair. J. Phys. Chem. A 110:9031-38. (Pubitemid 44187325)
129. Sobolewski AL, Domcke W. 2007. Computational studies of the photophysics of hydrogen-bonded molecular systems. J. Phys. Chem. A 111:11725-35. (Pubitemid 350247191)
130. Markwick PRL, Doltsinis NL, Schlitter J. 2007. Probing irradiation induced DNA damage mechanisms using excited state Car-Parrinello molecular dynamics. J. Chem. Phys. 126:045104.
131. Groenhof G, Scḧafer LV, Boggio-Pasqua M, Goette M, Grubm̈ uller H, Robb MA. 2007. Ultrafast deactivation of an excited cytosine-guanine base pair in DNA. J. Am. Chem. Soc. 129:6812-19. (Pubitemid 46847523)
132. Markwick PRL, Doltsinis NL. 2007. Ultrafast repair of irradiated DNA: nonadiabatic ab initio simulations of the guanine-cytosine photocycle. J. Chem. Phys. 126:175102.
133. Sobolewski AL, Domcke W, Dedonder-Lardeux C, Jouvet C. 2002. Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ states: a new paradigm for nonradiative decay in aromatic biomolecules. Phys. Chem. Chem. Phys. 4:1093-100.
134. Nix MGD, Devine AL, Cronin B, Ashfold MNR. 2006. High resolution photofragment translational spectroscopy of the near UV photolysis of indole: dissociation via the 1πσ state. Phys. Chem. Chem. Phys. 8:2610-18.
135. Lan Z, Domcke W, Vallet V, Sobolewski AL, Mahapatra S. 2005. Time-dependent quantum wavepacket description of the 1πσ photochemistry of phenol. J. Chem. Phys. 122:224315.
136. Abe M, Ohtsuki Y, Fujimura Y, Lan Z, Domcke W. 2006. Geometric phase effects in the coherent control of the branching ratio of photodissociation products of phenol. J. Chem. Phys. 124:224316.
137. Sobolewski AL, Domcke W. 2002. On the mechanism of nonradiative decay of DNA bases: ab initio and TDDFT results for the excited states of 9h-adenine. Eur. Phys. J. D 20:369-74. (Pubitemid 36185335)
138. Burghardt I, Cederbaum LS, Hynes JT. 2004. Environmental effects on a conical intersection: a model study. Faraday Discuss. 127:395-411. (Pubitemid 39369457)
139. Spezia R, Burghadt I, Hynes JT. 2006. Conical intersections in solution: non-equilibrium versus equilibrium solvation. Mol. Phys. 104:903-14.
140. Warshel A, Chu ZT. 2001. Nature of the surface crossing process in bacteriorhodopsin: computer simulations of the quantum dynamics of the primary photochemical event. J. Phys. Chem. B 105:9857-71. (Pubitemid 35338655)
141. Hayashi S, Tajkhorshid E, Schulten K. 2003. Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore. Biophys. J. 85:1440-49. (Pubitemid 37052230)
142. Toniolo A, Olsen S, Manohar L, Martinez TJ. 2004. Conical intersection dynamics in solution: the chromophore of green fluorescent protein. Faraday Discuss. 127:149-63. (Pubitemid 39369443)
143. Frutos LM,AndrunioT, Santoro F, Ferre N, Olivucci M. 2007. Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry. Proc. Natl. Acad. Sci. USA 104:7764-69. (Pubitemid 47185825)
144. Losa AM, Mart́n ME, Galv́an IF, Aguilar MA. 2007. Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method. Chem. Phys. Lett. 443:76-81. (Pubitemid 47042690)
145. Yamazaki S, Kato S. 2005. Locating the lowest free-energy point on conical intersection in polar solvent: reference interaction site model self-consistent field study of ethylene and CH2NH2+. J. Chem. Phys. 123:114510.
146. Kistler KA, Matsika S. 2010. Photophysical pathways of cytosine in aqueous solution. Phys. Chem. Chem. Phys. 12:5024-31.
147. Yoshikawa A, Matsika S. 2008. Excited electronic states and photophysics of uracil-water complexes. Chem. Phys. 347:393-404