Nonadiabatic events and conical intersections.
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[1] S. Matsika,et al. State-resolved distribution of OH X 2Pi products arising from electronic quenching of OH A 2Sigma+ by N2. , 2009, The Journal of chemical physics.
[2] T. Martínez,et al. Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem , 1998 .
[3] F. Smith,et al. DIABATIC AND ADIABATIC REPRESENTATIONS FOR ATOMIC COLLISION PROBLEMS. , 1969 .
[4] D. Yarkony. Nuclear dynamics near conical intersections in the adiabatic representation: I. The effects of local topography on interstate transitions , 2001 .
[5] W. Domcke,et al. Comparison of the non-radiative decay mechanisms of 4-pyrimidinone and uracil: an ab initio study. , 2010, Physical chemistry chemical physics : PCCP.
[6] D. Yarkony. Diabolical conical intersections , 1996 .
[7] D. Manolopoulos,et al. CYCLIC PHASES AT AN N-FOLD DEGENERACY , 1999 .
[8] M. Barbatti,et al. The effect of C5 substitution on the photochemistry of uracil. , 2010, Physical chemistry chemical physics : PCCP.
[9] W. Heisenberg,et al. Zur Quantentheorie der Molekeln , 1924 .
[10] William H. Press,et al. Numerical recipes , 1990 .
[11] B. Kendrick. Geometric phase effects in chemical reaction dynamics and molecular spectra , 2003 .
[12] Eugene P. Wigner,et al. ON THE BEHAVIOUR OF EIGENVALUES IN ADIABATIC PROCESSES , 2000 .
[13] Mitchell T. Ong,et al. On the extent and connectivity of conical intersection seams and the effects of three-state intersections. , 2008, The journal of physical chemistry. A.
[14] Wolfgang Domcke,et al. On the mechanism of nonradiative decay of DNA bases: ab initio and TDDFT results for the excited states of 9H-adenine , 2002 .
[15] Joshua Jortner,et al. Intramolecular Radiationless Transitions , 1968 .
[16] Todd J. Martínez,et al. Conical intersections and double excitations in time-dependent density functional theory , 2006 .
[17] E. C. Lim,et al. Ab initio study of a biradical radiationless decay channel of the lowest excited electronic state of cytosine and its derivatives. , 2005, The Journal of chemical physics.
[18] Potential energy surface crossings in organic photochemistry , 1996 .
[19] S. Mahapatra. Excited electronic states and nonadiabatic effects in contemporary chemical dynamics. , 2009, Accounts of chemical research.
[20] H. C. Longuet-Higgins,et al. Studies of the Jahn-Teller effect .II. The dynamical problem , 1958, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[21] P. Markwick,et al. Ultrafast repair of irradiated DNA: nonadiabatic ab initio simulations of the guanine-cytosine photocycle. , 2007, The Journal of chemical physics.
[22] Serhiy Perun,et al. Role of electron-driven proton-transfer processes in the excited-state deactivation of the adenine-thymine base pair. , 2006, The journal of physical chemistry. A.
[23] Michel Dupuis,et al. On the determination of the minimum on the crossing seam of two potential energy surfaces , 1991 .
[24] D. Yarkony,et al. Accidental conical intersections of three states of the same symmetry. I. Location and relevance , 2002 .
[25] U. Manthe,et al. The multi-configurational time-dependent Hartree approach , 1990 .
[26] I. Hertel,et al. Efficient Deactivation of a Model Base Pair via Excited-State Hydrogen Transfer , 2004, Science.
[27] L. Cederbaum,et al. Adiabatic and quasidiabatic states in a Gauge theoretical framework , 2007 .
[28] B. A. Lindquist,et al. Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. , 2009, The journal of physical chemistry. B.
[29] K. Kistler,et al. Photophysical pathways of cytosine in aqueous solution. , 2010, Physical chemistry chemical physics : PCCP.
[30] V. Barone,et al. Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives. , 2006, Journal of the American Chemical Society.
[31] Gerhard Stock,et al. Theory of Ultrafast Nonadiabatic Excited‐State Processes and their Spectroscopic Detection in Real Time , 2007 .
[32] S. Kato,et al. Locating the lowest free-energy point on conical intersection in polar solvent: reference interaction site model self-consistent field study of ethylene and CH2NH2(+). , 2005, The Journal of chemical physics.
[33] D. Truhlar,et al. Introductory lecture: nonadiabatic effects in chemical dynamics. , 2004, Faraday discussions.
[34] L. Serrano-Andrés,et al. Unified model for the ultrafast decay of pyrimidine nucleobases. , 2006, The journal of physical chemistry. B.
[35] M. E. Martín,et al. Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method , 2007 .
[36] K. Schulten,et al. Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore. , 2003, Biophysical journal.
[37] Wolfgang Domcke,et al. Ab initio studies on the photophysics of the guanine?cytosine base pair , 2004 .
[38] C. Mead,et al. Conical intersections in a system of four identical nuclei , 1985 .
[39] E. Davidson,et al. The non-crossing rule: triply degenerate ground-state geometries of CH4+ , 1980 .
[40] W. Domcke,et al. Computational studies of the photophysics of hydrogen-bonded molecular systems. , 2007, The journal of physical chemistry. A.
[41] H. Meyer,et al. Quantum dynamics through conical intersections in macrosystems: Combining effective modes and time-dependent Hartree , 2008 .
[42] John D. Dow,et al. The Jahn-Teller effect in molecules and crystals , 1972 .
[43] Todd J. Martínez,et al. Ab Initio Quantum Molecular Dynamics , 2002 .
[44] A. Stolow. Femtosecond time-resolved photoelectron spectroscopy of polyatomic molecules. , 2003, Annual review of physical chemistry.
[45] Jerzy Leszczynski,et al. A Theoretical Investigation of Excited-State Properties of the Adenine-Uracil Base Pair , 2002 .
[46] Roland Lindh,et al. New General Tools for Constrained Geometry Optimizations. , 2005, Journal of chemical theory and computation.
[47] D. Yarkony,et al. Conical Intersections: Electronic Structure, Dynamics and Spectroscopy , 2004 .
[48] D. Yarkony. Escape from the double cone: optimized descriptions of the seam space using gateway modes. , 2005, The Journal of chemical physics.
[49] Manuela Merchán,et al. Ultrafast internal conversion of excited cytosine via the lowest pipi electronic singlet state. , 2003, Journal of the American Chemical Society.
[50] J. Neumann,et al. Uber merkwürdige diskrete Eigenwerte. Uber das Verhalten von Eigenwerten bei adiabatischen Prozessen , 1929 .
[51] Isaac B. Bersuker,et al. The Jahn-Teller Effect , 2006 .
[52] S. Matsika. Three-state conical intersections in nucleic acid bases. , 2005, The journal of physical chemistry. A.
[53] G. W. Robinson,et al. Theory of Electronic Energy Relaxation in the Solid Phase , 1962 .
[54] Hans Lischka,et al. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism. , 2004, The Journal of chemical physics.
[55] E. Heller. Time‐dependent approach to semiclassical dynamics , 1975 .
[56] M. Robb,et al. Photophysics of the pi,pi* and n,pi* states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly dynamics. , 2009, The journal of physical chemistry. A.
[57] Michael J. Bearpark,et al. A direct method for the location of the lowest energy point on a potential surface crossing , 1994 .
[58] H. C. Longuet-Higgins,et al. Intersection of potential energy surfaces in polyatomic molecules , 1963 .
[59] Todd J Martinez,et al. The role of intersection topography in bond selectivity of cis-trans photoisomerization , 2002, Proceedings of the National Academy of Sciences of the United States of America.
[60] Edward Teller,et al. The Crossing of Potential Surfaces. , 1937 .
[61] W. Domcke,et al. Molecular mechanisms of the photostability of indigo. , 2011, Physical chemistry chemical physics : PCCP.
[62] Arieh Warshel,et al. Nature of the Surface Crossing Process in Bacteriorhodopsin: Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event , 2001 .
[63] S. Zilberg,et al. Molecular Photochemistry: A General Method for Localizing Conical Intersections Using the Phase‐Change Rule , 1999 .
[64] T. Martínez,et al. Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions , 2003 .
[65] M. Robb,et al. Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine , 2004 .
[66] M. Nix,et al. High resolution photofragment translational spectroscopy of the near UV photolysis of indole: Dissociation via the 1πσ* state , 2006 .
[67] F. Bernardi,et al. Predicting forbidden and allowed cycloaddition reactions: potential surface topology and its rationalization , 1990 .
[68] C. Crespo-Hernández,et al. Ultrafast excited-state dynamics in nucleic acids. , 2004, Chemical reviews.
[69] D. Yarkony. On the connectivity of seams of conical intersection: seam curvature. , 2005, The Journal of chemical physics.
[70] J. Hynes,et al. Conical intersections in solution: non-equilibrium versus equilibrium solvation , 2006 .
[71] Keiji Morokuma,et al. Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient , 1985 .
[72] Michael A. Robb,et al. Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems , 2008 .
[73] C. Mead,et al. Conditions for the definition of a strictly diabatic electronic basis for molecular systems , 1982 .
[74] D. Yarkony,et al. Conical Intersections: Diabolical and Often Misunderstood , 1998 .
[75] Z. Lan,et al. Time-dependent quantum wave-packet description of the 1πσ* photochemistry of phenol , 2005 .
[76] Photodynamics simulations of thymine: relaxation into the first excited singlet state. , 2009, The journal of physical chemistry. A.
[77] Lorenz S. Cederbaum,et al. Multimode Molecular Dynamics Beyond the Born‐Oppenheimer Approximation , 2007 .
[78] T. Martínez,et al. Conical intersection dynamics in solution: the chromophore of Green Fluorescent Protein. , 2004, Faraday discussions.
[79] S. Matsika. Conical Intersections in Molecular Systems , 2007 .
[80] G. Worth,et al. Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'. , 2005, Physical chemistry chemical physics : PCCP.
[81] W. Domcke,et al. Conical intersections in thymine. , 2006, The journal of physical chemistry. A.
[82] Wolfgang Domcke,et al. Ab initio study of the excited-state coupled electron proton-transfer process in the 2-aminopyridine dimer , 2003 .
[83] Serguei Patchkovskii,et al. On the origin of the ultrafast internal conversion of electronically excited pyrimidine bases. , 2005, The journal of physical chemistry. A.
[84] Helmut Grubmüller,et al. Ultrafast deactivation of an excited cytosine-guanine base pair in DNA. , 2007, Journal of the American Chemical Society.
[85] D. Yarkony,et al. On the characterization of regions of avoided surface crossings using an analytic gradient based method , 1990 .
[86] C. Marian,et al. Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine. , 2005, The journal of physical chemistry. A.
[87] M. Berry. Quantal phase factors accompanying adiabatic changes , 1984, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[88] D. Yarkony. Marching along ridges. Efficient location of energy-minimized conical intersections of two states using extrapolatable functions , 2004 .
[89] T. F. O'Malley. Diabatic States of Molecules- Quasistationary Electronic States , 1971 .
[90] Albert Stolow,et al. Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine. , 2007, The journal of physical chemistry. A.
[91] F. Bernardi,et al. A Computational Strategy for Organic Photochemistry , 2002 .
[92] W. Lichten. Resonant Charge Exchange in Atomic Collisions , 1963 .
[93] N. Ferré,et al. Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry , 2007, Proceedings of the National Academy of Sciences.
[94] K. Kistler,et al. Quantum Mechanical Studies of the Photophysics of DNA and RNA Bases , 2009 .
[95] K. Kistler,et al. Three-state conical intersections in cytosine and pyrimidinone bases. , 2008, The Journal of chemical physics.
[96] Fernando Bernardi,et al. Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian , 1992 .
[97] T. Martínez,et al. Competitive decay at two- and three-state conical intersections in excited-state intramolecular proton transfer. , 2005, Journal of the American Chemical Society.
[98] Wolfgang Domcke,et al. Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes. , 2005, Proceedings of the National Academy of Sciences of the United States of America.
[99] Donald G. Truhlar,et al. Nonadiabatic Trajectories at an Exhibition , 2000 .
[100] D. Yarkony,et al. Nonadiabatic processes involving three electronic states. I. Branch cuts and linked pairs of conical intersections , 2003 .
[101] R. Levine,et al. Multi-Electronic-State Molecular Dynamics: A Wave Function Approach with Applications , 1996 .
[102] S. Matsika. Radiationless Decay of Excited States of Uracil through Conical Intersections , 2004 .
[103] G. Worth,et al. Beyond Born-Oppenheimer: molecular dynamics through a conical intersection. , 2004, Annual review of physical chemistry.
[104] Klaus Ruedenberg,et al. Potential energy surfaces near intersections , 1991 .
[105] C. Mead. Superposition of reactive and nonreactive scattering amplitudes in the presence of a conical intersection , 1980 .
[106] L. Cederbaum,et al. Environmental effects on a conical intersection: a model study. , 2004, Faraday discussions.
[107] Hyuk Kang,et al. Intrinsic lifetimes of the excited state of DNA and RNA bases. , 2002, Journal of the American Chemical Society.
[108] M. Robb,et al. The curvature of the conical intersection seam: an approximate second-order analysis. , 2004, The Journal of chemical physics.
[109] Walter Thiel,et al. Comparison of algorithms for conical intersection optimisation using semiempirical methods , 2007 .
[110] D. Yarkony,et al. Nonadiabatic Interactions Between Potential Energy Surfaces: Theory and Applications , 2007 .
[111] K. Kistler,et al. Radiationless decay mechanism of cytosine: an ab initio study with comparisons to the fluorescent analogue 5-methyl-2-pyrimidinone. , 2007, The journal of physical chemistry. A.
[112] D. Yarkony,et al. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene. , 2004, The Journal of chemical physics.
[113] T. Park,et al. Unitary quantum time evolution by iterative Lanczos reduction , 1986 .
[114] D. Yarkony,et al. On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure , 1993 .
[115] A. Yoshikawa,et al. Excited electronic states and photophysics of uracil–water complexes , 2008 .
[116] P. Markwick,et al. Probing irradiation induced DNA damage mechanisms using excited state Car-Parrinello molecular dynamics. , 2007, The Journal of chemical physics.
[117] C. Hättig,et al. Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole. , 2006, The journal of physical chemistry. A.
[118] L. Serrano-Andrés,et al. Triplet-state formation along the ultrafast decay of excited singlet cytosine. , 2005, Journal of the American Chemical Society.
[119] D. Yarkony,et al. Conical intersections of three states: Energies, derivative couplings, and the geometric phase effect in the neighborhood of degeneracy subspaces. Application to the allyl radical , 2003 .
[120] Bern Kohler,et al. Internal conversion to the electronic ground state occurs via two distinct pathways for pyrimidine bases in aqueous solution , 2007, Proceedings of the National Academy of Sciences.
[121] G. Worth,et al. Multidimensional Quantum Dynamics , 2009 .
[122] G. Worth,et al. Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations. , 2010, Physical chemistry chemical physics : PCCP.
[124] Josep Maria Bofill,et al. A reduced‐restricted‐quasi‐Newton–Raphson method for locating and optimizing energy crossing points between two potential energy surfaces , 1997 .
[125] S. Matsika,et al. An ab initio study of substituent effects on the excited states of purine derivatives. , 2008, The journal of physical chemistry. A.
[126] D. Yarkony. Conical Intersections: The New Conventional Wisdom , 2001 .
[127] M. Feit,et al. Solution of the Schrödinger equation by a spectral method II: Vibrational energy levels of triatomic molecules , 1983 .
[128] Todd J Martínez,et al. Excited-state dynamics of cytosine reveal multiple intrinsic subpicosecond pathways. , 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.
[129] V. Barone,et al. Quantum dynamics of the ultrafast pi pi*/n pi* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile. , 2009, The journal of physical chemistry. B.
[130] K. Freed. Radiationless transitions in molecules , 1978 .
[131] D. Yarkony. Current Issues in Nonadiabatic Chemistry , 1996 .
[132] Lluís Blancafort,et al. Ultrafast Decay of Electronically Excited Singlet Cytosine via a π,π* to nO,π* State Switch , 2002 .
[133] Marco Garavelli,et al. Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins. , 2004, Faraday discussions.
[134] M. Robb,et al. Quadratic description of conical intersections: characterization of critical points on the extended seam. , 2007, The journal of physical chemistry. A.
[135] C. Mead,et al. On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei , 1979 .
[136] T. Barckholtz. Quantitative insights about molecules exhibiting Jahn-Teller and related effects , 1998 .
[137] Hans-Dieter Meyer,et al. Multidimensional quantum dynamics : MCTDH theory and applications , 2009 .
[138] M. Shapiro,et al. Quantum control of internal conversion in 24-vibrational-mode pyrazine. , 2006, The Journal of chemical physics.
[139] H. Köppel. DIABATIC REPRESENTATION: METHODS FOR THE CONSTRUCTION OF DIABATIC ELECTRONIC STATES , 2004 .
[140] Christophe Jouvet,et al. Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules , 2002 .
[141] Z. Lan,et al. Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of pyrrole. , 2004, Faraday discussions.
[142] M. Nix,et al. The Role of πσ* Excited States in the Photodissociation of Heteroaromatic Molecules , 2006, Science.
[143] G. Granucci,et al. The photoisomerization mechanism of azobenzene: a semiclassical simulation of nonadiabatic dynamics. , 2004, Chemistry.
[144] Todd J Martínez,et al. Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2). , 2008, The journal of physical chemistry. B.
[145] M. Born,et al. Dynamical Theory of Crystal Lattices , 1954 .
[146] L. Blancafort. Energetics of Cytosine Singlet Excited‐State Decay Paths—A Difficult Case for CASSCF and CASPT2 † , 2007, Photochemistry and photobiology.
[147] Z. Lan,et al. Geometric phase effects in the coherent control of the branching ratio of photodissociation products of phenol. , 2006, The Journal of chemical physics.
[148] Isaac B. Bersuker,et al. Vibronic interactions in molecules and crystals , 1989 .