Department of Chemistry

Current Group Research



Ground- and Excited-State Electronic-Structure Calculations

Our group, in collaboration with others, uses a variety of quantum-chemical levels of theory, semi-empirical, and molecular dynamics methods to assist in the interpretation of the experimental results.

Recent Publications

  • Martínez-Fernández, L.; Granucci, G.; Pollum, M.; Crespo-Hernández, C. E.; Persico, M.; Corral, I., "Decoding the Molecular Basis for the Population Mechanism of the Triplet Phototoxic Precursors in UVA Light-Activated Pyrimidine Anticancer Drugs", Chem. Eur. J. 2017, 23, 2619-2627. Access article
  • Mai, S.; Pollum, M.; Martínez-Fernández, L.; Dunn, N.; Marquetand, P.; Corral, I.; Crespo-Hernández, C. E.; González, L., "The Origin of Efficient Triplet State Population in Sulfur-Substituted Nucleobases", Nature Commun. 2016, 7, 13077 (DOI: 10.1038/ncomms13077). Access article
  • Crespo-Hernández, C. E.; Martínez-Fernández, L.; Rauer, C.; Reichardt, C.; Mai, S.; Pollum, M.; Marquetand, P.; González, L.; Corral, I. "Electronic and Structural Elements that Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives", J. Am. Chem. Soc. 2015, 137, 4368-4381. Access article
  • Isayev, O.; Crespo-Hernández, C. E.;Gorb, L.; Hill, F. C.; Leszczynski, J.; "In Silico Structure-Function Analysis of E. cloacae Nitroreductase", Proteins 2012, 80, 2728-2741.Access article
  • 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.Access article
  • Law, Y. K.; Azadi, J.; Crespo-Hernández, C. E.; Olmon, E.; Kohler, B.; "Prediction of Thymine Dimerization Yields from Molecular Dynamics Simulations", Biophysical J. 2008, 94, 3590-3600. Access article
  • 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
  • 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
  • Crespo-Hernández, C. E.; Close, D. M.; Gorb, L.; Leszczynski, J.;"Determination of Redox Potentials for the Watson-Crick Base Pairs, DNA Nucleosides, and Revelant Nucleoside Analogues", J. Phys. Chem. B 2007, 111, 5386-5395.Access article
  • Crespo-Hernández, C. E.; Marai; C. N. J., "Vertical Singlet Excitations on Adenine Dimer: A Time Dependent Density Functional Study", AIP Conference Proceedings, 2007, 963, 607-610. Access article