Publications

Recent Publications

2009






• Reichardt, C.; Vogt, R. A.; Crespo-Hernández, C. E.; “On the Origin of Ultrafast Nonradiative Transitions in Nitro-PAHs: Excited-State Dynamics in 1-Nitronaphthalene”, J. Chem. Phys. 2009, in press.
  
  

  

• de La Harpe, K.; Crespo-Hernández, C. E.; Kohler, B.; “Deuterium Isotope Effect on Excited-State Dynamics in an Alternating GC Oligonucleotide”, J. Am. Chem. Soc. 2009, in press.
  
  
• Vogt, R. A.; Rahman, S.; Crespo-Hernández, C. E., “Structure-Activity Relationships in Nitro-Aromatic Compounds”, In Practical Aspects of Computational Chemistry. Methods, Concepts and Applications, Leszczynski, J.; Shukla, M. K., eds., Springer, Netherlands, 2009, pp. 217-240.
  
  

  

• de La Harpe, K.; Crespo-Hernández, C. E.; Kohler, B., “The Excited-State Lifetimes in a G•C DNA Duplex are Nearly Independent of Helix Conformation and Base-Pairing Motif”, ChemPhysChem (Special Issue in Biophysics) 2009, 10, 1421-1425. Access article






• Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; Crespo-Hernández, C. E.; Kohler, B., “DNA Excited-State Dynamics: From Single Bases to the Double Helix”, Annu. Rev. Phys. Chem. 2009, 60, 217-239. Access article




2008






• Close, D. M.; C. E. Crespo-Hernández; L. Gorb; J. Leszczynski, “Ionization Energy Thresholds of Microhydrated Adenine and Its Tautomers”, J. Phys. Chem. A 2008, 112, 12702-12706. Access article






• C. E. Crespo-Hernández; K. de La Harpe; B. Kohler; “Ground-State Recovery Following UV Excitation is Much Slower in G·C-DNA Duplexes and Hairpins Than in Mononucleotides”, J. Am. Chem. Soc. 2008, 130, 10844-10845. Access article






• C. E. Crespo-Hernández; Burdzinski, G.; Arce, R.; “Environmental Photochemistry of Nitro-PAHs: Direct Observation of Ultrafast Intersystem Crossing in 1-Nitropyrene”, J. Phys. Chem. A 2008, 112, 6313-6319. Access article






• T. Takaya; C. Su; K. de La Harpe; C. E. Crespo-Hernández; B. Kohler; “UV Excitation of DNA and RNA Strands Produces High yields of exciplex states between two stacked bases”, Proc. Natl. Acad. Sci. USA 2008, 105, 10285-10290. Access article






• Close, D. M.; C. E. Crespo-Hernández; L. Gorb; J. Leszczynski, “Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine”, J. Phys. Chem. A 2008, 112, 4405-4409. (SELECTED AS A HIGH-IMPACT LETTER)Access article






• Y. K. Law; J. Azadi; C. E. Crespo-Hernández; E. Olmon; B. Kohler; “Prediction of Thymine Dimerization Yields from Molecular Dynamics Simulations”, Biophysical J. 2008, 94, 3590-3600. Access article




2007



• C. E. Crespo-Hernández; C. N. J. Marai, “Vertical Singlet Excitations on Adenine Dimer: A Time Dependent Density Functional Study”, AIP Conference Proceedings, 2007, 963, 607-610. Access article
• C. E. Crespo-Hernández; D. M. Close; L. Gorb; J. Leszczynski, “Determination of Redox Potentials for the Watson-Crick Base Pairs, DNA Nucleosides, and Relevant Nucleosides Analogs”, J. Phys. Chem. B 2007, 111, 5386-5395. Access article
• W. J. Schreier; T. E. Schrader; F. O. Koller; P. Gilch; C. E. Crespo-Hernández; V. N. Swaminathan; T. Carell; W. Zinth; B. Kohler, “Thymine Dimerization in DNA is an Ultrafast Photoreaction”, Science 2007, 315, 625-629. Access article
• P. M. Hare; C. E. Crespo-Hernández; B. Kohler, “Internal Conversion to the Electronic Ground State Occurs via Two Distinct Pathways for Pyrimidine Bases in Aqueous Solution”, Proc. Natl. Acad. Sci. USA 2007, 104, 435-440. Access article




2006



• P. M. Hare; C. E. Crespo-Hernández; B. Kohler, “Solvent-Dependent Photophysics of 1-cyclohexyluracil: Ultrafast Branching in the Initial Bright State Leads Nonradiatively to the Electronic Ground State and a Long-Lived 1np State”, J. Phys. Chem. B 2006, 110, 18641-18650. Access article
• L. Colón; C. E. Crespo-Hernández; R. Oyola; C. García; R. Arce, “Photochemical and Photophysical Properties of the A·T Sequence Isomers: An Experimental and Theoretical Approach”, J. Phys. Chem. B 2006, 110, 15589-15596. Access article
• C. E. Crespo-Hernández; B. Cohen; B. Kohler, “Molecular spectroscopy: Complexity of Excited-State Dynamics in DNA (Reply)”, Nature (Brief Communications Arising) 2006, 441, E7-E8. Access article
• D. M. Close; C. E. Crespo-Hernández; L. Gorb; J. Leszczynski, “The Influence of Microhydration on the Ionization Energy Thresholds of Thymine: Comparisons of Theoretical Calculations with Experimental Values”, J. Phys. Chem. A 2006, 110, 7485-7490. Access article




2005



• D. M. Close; C. E. Crespo-Hernández; L. Gorb; J. Leszczynski, “The Influence of Microhydration on the Ionization Energy Thresholds of Uracil and Thymine”, J. Phys. Chem. A 2005, 109, 9279-9283. Access article
• C. E. Crespo-Hernández; B. Cohen; B. Kohler, “Base Stacking Controls Excited-State Dynamics in A·T-containing DNA”, Nature 2005, 436, 1141-1144. Access article




2004



• B. Cohen; C. E. Crespo-Hernández; B. Kohler, “Strickler-Berg Analysis of Excited Singlet State Dynamics in DNA and RNA Nucleosides”, J. Chem. Soc., Faraday Discuss. 2004, 127, 137-147. Access article
• C. E. Crespo-Hernández; B. Kohler, “Influence of Secondary Structure on Electronic Energy Relaxation in Adenine Homopolymers”, J. Phys. Chem. B 2004, 108, 11182-11188. Access article
• C. E. Crespo-Hernández; R. Arce; Y. Ishikawa; L. Gorb; J. Leszczynski; D. M. Close, “Ab initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and in Aqueous Solution”, J. Phys. Chem. A 2004, 108, 6373-6377. Access article
• B. Cohen; C. E. Crespo-Hernández; P. M. Hare; B. Kohler, “Ultrafast Excited-State Dynamics in DNA and RNA Polymers”, In Femtochemistry and Femtobiology: Ultrafast Events in Molecular Science; Martin, M.; Hynes, J. T.; Elsevier: Amsterdam, 2004, p. 463-470.
• C. E. Crespo-Hernández; B. Cohen; P. M. Hare; B. Kohler, “Ultrafast Excited-State Dynamics in Nucleic Acids”, Chem. Rev. 2004, 104, 1977-2019. Access article
• C. E. Crespo-Hernández; R. Arce, “Formation of Formamidopyrimidine Nucleobase and Nucleoside as Major Products in the 254 nm Low-Intensity and 266 nm High-Intensity Irradiation of the Guanine Derivatives in Unbuffered Aqueous Solution”, J. Photochem. Photobiol. B: Biol. 2004, 73, 167-175. Access article




2003



• C. Crespo-Hernández; R. Arce; E. Quiñones, “Magnetic Field Enhancement of the 6-Methylpurine Photoionization Yield”, Chem. Phys. Lett. 2003, 382, 661-664. Access article
• C. E. Crespo-Hernández; R. Arce, “Near Threshold Photo-Oxidation of Dinucleotides Containing Purines upon 266 nm Nanosecond Laser Excitation. The Role of Bases Stacking, Conformation, and Sequence”, J. Phys. Chem. B 2003, 107, 1062-1070. Access article




2002



• C. E. Crespo-Hernández; R. Arce, “Photoinization of DNA and RNA Bases, Nucleosides and Nucleotides through a Combination of One- and Two-photon Pathways upon 266 nm Nanosecond Laser Excitation”, Photochem. Photobiol. 2002, 76, 259-267. Access article
• C. E. Crespo-Hernández; L. Martínez; A. E. González-Sierra; A. Díaz-Vázquez; R. Arce, “The 254 nm Low Intensity and 266 nm Laser Photochemistry of Adenosine. Effect of pH and Concentration on the Reactive Precursors of the Principal Products, Adenine and FAPyAde”, J. Photochem. Photobiol. A: Chem. 2002, 152, 123-133. Access article
• C. E. Crespo-Hernández, “Photochemical studies of DNA and RNA Bases, Nucleosides, Nucleotides, and Dinucleotides”, Dissertation, University of Puerto Rico, Río Piedras, Puerto Rico, UMI, Order No. DA3083759, 2002, CAN 141:309127, AN 2004:104500.




2001



• E. E. Méndez; C. Crespo-Hernández; R. Figueroa; R. Arce; E. Quiñones, “Water Photoreduction Through the Direct Photoexcitation of Methylviologen”, J. Photochem. Photobiol. A: Chem. 2001, 142, 19-24.Access article




2000



• C. E. Crespo-Hernández; R. Arce, “Part II. Mechanisms of Formation of Guanine as One of the Major Products in the 254 nm Photolysis of Guanine Derivatives: The Concentration and pH Effect”, Photochem. Photobiol. 2000, 71, 544-550. Access article
• C. E. Crespo-Hernández; S. Flores; C. Torres; I. Negrón-Encarnación; R. Arce, “Part I. Photochemical and Photophysical Studies of Guanine Derivatives: Intermediates Contributing to its Photodestruction Mechanism in Aqueous Solution and the Participation of the Electron Adduct”, Photochem. Photobiol. 2000, 71, 534-543. Access article
• C. A. Reyes; M. Medina; C. E. Crespo-Hernández; M. Z. Cedeño; R. Arce; O. Rosario; M. E. Sigman; R. Dabestani, “The Photochemistry of Pyrene in Nonactivated Silica Gel Surfaces as a Model of Atmospheric Particulate”, Environ. Sci. Technol. 2000, 34, 415-421. Access article