Recent Publications

Gozem, S.; Krylov, A. I.; Olivucci, M. Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods. J. Chem. Theory Comput. 2013, 9, 284-292.

Wang, Y.; Sevinc, P. C.; Belchik, S. M.; Fredrickson, J.; Shi, L.; Lu, H. Peter. Single-Cell Imaging and Spectroscopic Analyses of Cr(VI) Reduction on the Surface of Bacterial Cells. Langmuir 2013, 29, 950-956.

Xu, X.; Gozem, S.; Olivucci, M.; Truhlar, D. G. Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry.
J. Phys. Chem. Lett. 2013, 4, 253-258.

Nilov, D. I.; Komarov, D.; Panov, M. S.; Karabaeva, K. E.; Mereshchenko, A.; Tarnovsky, A. N.; Wilson, R. M. Oxidation of Adenosine and Inosine: The Chemistry of 8-Oxo-7,8-dihydropurines, Purine Iminoquinones and Purine Quinones as Observed by Ultrafast Spectroscopy. J. Am. Chem. Soc.  2013, 135, 3423-3438.

Liu, Y.; Minami, T.; Nishiyabu, R.; Wang, Z.; Anzenbacher, P., Jr. Sensing of Carboxylate Drugs in Urine by a Supramolecular Sensor Array. J. Am. Chem. Soc. 2013, 135, 7705-7712.

Khon, E.; Lambright, K.; Khnayzer, R. S.; Moroz, P.; Perera, D.; Butaeva, E.; Lambright, S.; Castellano, F. N.; Zamkov, M. Improving the Catalytic Activity of Semiconductor Nanocrystals through Selective Domain Etching. Nano Lett. 2013, 13, 2016-2023.

Deng, F.; Blumhoff, J.; Castellano, F. N. Annihilation Limit of a Visible-to-UV Photon Upconversion Composition Ascertained from Transient Absorption Kinetics. J. Phys. Chem. A 2013, 117, 4412-4419.

Wilke, B. M.; Castellano, F. N. Photochemical Upconversion: A Physical or Inorganic Chemistry Experiment for Undergraduates Using a Conventional Fluorimeter. J. Chem. Educ.  2013, 90, 786-789.

Yang, X.; Walpita, J.; Zhou, D.; Luk, H. L.; Vyas, S.; Khnayzer, R. S.; Tiwari, S. C.; Diri, K.; Hadad, C. M.; Castellano, F. N.; Krylov, A. I.; Glusac, K. D. Toward Organic Photohydrides: Excited-State Behavior of 10-Methyl-9-phenyl-9,10-dihydroacridine. J. Phys. Chem. B 2013.

Liu, R.; Azenkeng, A.; Zhou, D.; Li, Y.; Glusac, K. D.; Sun, W. Tuning Photophysical Properties and Improving Nonlinear Absorption of Pt(II) Diimine Complexes with Extended -Conjugation in the Acetylide Ligands. J. Phys. Chem. A 2013, 117, 1907-1917.

Bernini, C.; Andruniow, T.; Olivucci, M.; Pogni, R.; Basosi, R.; Sinicropi, A. Effects of the Protein Environment on the Spectral Properties of Tryptophan Radicals in Pseudomonas aeruginosa Azurin. J. Am. Chem. Soc. 2013, 135, 4822-4833.

Khatmullin, R.; Zhou, D.; Corrigan, T.; Mirzakulova, E.; Glusac, K. D. Thermolysis and Photolysis of 2-ethyl-4-nitro-1(2H)-isoquinolinium hydroperoxide. J. Phys. Org. Chem.  2013, 26, 440-450.

He, Y.; Lu, M.; Lu, H. P. Single-Molecule Photon Stamping FRET Spectroscopy Study of Enzymatic Conformational Dynamics. Phys. Chem. Chem. Phys. 2013, 15, 770-775.

Wang, Q.; Wang, Y.; Lu, H. P. Revealing the Secondary Structural Changes of Amyloid Peptide by Probing the Spectral Fingerprint Characters. J. Raman Spectroscopy 2013, 44, 670-674.

Rajapaksha, S. P.; He, Y.; Lu, H. P. Combined Topographic, Spectroscopic, and Model Analyses of Inhomogeneous Energetic Coupling of Linear Light Harvesting Complex II Aggregates in Native Photoynthetic Membrane. Phys. Chem. Chem. Phys. 2013, 15, 5636-5647.

Chakraborty, A.; Deaton, J. C.; Haefele, A.; Castellano, F. N. Charge-Transfer and Ligand-Localized Photophysics in Luminescent Cyclometalated Pyrazolate-Bridged Dinuclear Platinum(II) Complexes. Organometallics 2013, 32, 3819-3829.

El-Ballouli, A. O.; Khnayzer, R. S.; Khalife, J. C.; Fonari, A.; Hallal, K. M.; Timofeeva, T. V.; Patra, D.; Castellano, F. N. Wex, B.; Kaafarani, B. R. J. Photochem. Photobiol. A: Chem. 2013, in press.

McCusker, C. E.; Castellano, F. N. Orange-to-Blue and Red-to-Green Photon Upconversion with a Broadband Absorbing Copper(I) MLCT Sensitizer. Chem. Commun. 2013, 49, 3537-3539.

Donato, L.; McCusker, C. E.; Castellano, F. N. Zysman-Colman, E. Mono- and Dinuclear Cationic Iridium(III) Complexes Bearing a 2,5-Dipyridylpyrazine (2,5-dpp) Bridging Ligand. Inorg. Chem. 2013, 52, 8495-8504.

Chirdon, D. N.; McCusker, C. E.; Castellano, F. N.; Bernhard, S. Tracking of Tuning Effects in Bis-Cyclometallated Iridium Complexes: A Combined TRIR, Electrochemical, and Computational Study. Inorg. Chem. 2013, 52, 8795-8804.

Nippe, M.; Khnayzer, R. S.; Panetier, J. A.; Zee, D. Z.; Olaiya, B. S.; Head-Gordon, M.; Chang, C. J.; Castellano, F. N.; Long, J. R. Transition Metal Complexes of the Redox-Active Ligand bpy2py and their Evaluation for Catalytic Proton Reduction. Chem. Sci. 2013, 4, 3934-3945.

McCusker, C. E.; Castellano, F. N. Design of a Long-Lifetime, Earth-Abundant, Aqueous Compatible Cu(I) Photosensitizer Using Cooperative Steric Effects. Inorg. Chem. 2013, 52, 8114-8120.

Deng, F.; Sommer, J. R.; Myahkostupov, M.; Schanze, K. S.; Castellano, F. N. Near-IR Phosphorescent Metalloporphyrin as a Photochemical Upconversion Sensitizer. Chem. Commun. 2013, 49, 7406-7408.

Frath, D.; Yarnell, J. E.; Ulrich, G.; Castellano, F. N.; Ziessel, R. Ultrafast Photoinduced Electron Transfer in Viologen-linked BODIPY Dyes. ChemPhysChem 2013, 14, 3348-3354.

Myahkostupov, M.; Prusakova, V.; Oblinsky, D. G.; Scholes, G. D.; Castellano, F. N. Structural Refinement of Ladder-Type Perylenediimide Dimers: A Classical Tale of Conformational Dynamics. J. Org. Chem. 2013, 78, 8634-8644.

Khnayzer, R. S.; McCusker, C. E.; Olaiya, B. S.; Castellano, F. N. Robust Cuprous Phenanthroline Sensitizer for Solar Hydrogen Photocatalysis. J. Am. Chem. Soc. 2013, 135, 14068-14070.

Minami, T.; Esipenko, N. A.; Akdeniz, A.; Zhang, B.; Isaacs, L.; Anzenbacher, P., Jr. Multianalyte Sensing of Addictive Over-the-Counter (OTC) Drugs. J. Am. Chem. Soc. 2013, 135, 15238-15243.

Berka, K.; Paloncyová, M.; Anzenbacher, P., Jr.; Otyepka, M. Behavior of Human Cytochromes P450 on Lipid Membranes. J. Phys. Chem. B 2013, 117, 11556-11564.

Rajapaksha, S. P.; Wang, X.; Lu, H. P. Suspended Lipid Bilayer for Optical and Electrical Measurements of Single Ion Channel Proteins. Anal. Chem. 2013, 85, 8951-8955.

Huix-Rotllant, M.; Filatov, M.; Gozem, S.; Schapiro, I.; Olivucci, M.; Ferré, N. Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model. J. Chem. Theory Comput. 2013, 9, 3917-3932.

Gozem, S.; Melaccio, F.; Lindh, R.; Krylov, A. I.; Granovsky, A. A.; Angeli, C.; Olivucci, M. Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods. J. Chem. Theory Comput. 2013, 9, 4495-4506.

Huntress, M. M.; Gozem, S.; Malley, K. R.; Jailaubekov, A. E.; Vasileiou, C.; Vengris, M.; Geiger, J. H.; Borhan, B.; Schapiro, I.; Larsen, D. S.; Olivucci, M. Toward an Understanding of the Retinal Chromophore in Rhodopsin Mimics. J. Phys. Chem. B 2013, 117, 10053-10070.

Perrier, A.; Aloise, S.; Olivucci, M.; Jacquemin, D. Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction. J. Phys. Chem. Lett. 2013, 4,

El-Khoury, P. Z.; Joseph, S.; Schapiro, I.; Gozem, S.; Olivucci, M.; Tarnovsky, A. N. Probing Vibrationally Mediated Ultrafast Excited State Reaction Dynamics with Multireference (CASPT2) Trajectories. J. Phys. Chem. A 2013.

Moroz, P.; Kholmicheva, N.; Mellott, B.; Liyanage, G.; Rijal, U.; Bastola, E.; Huband, K.; Khon, E.; McBride, K.; Zamkov, M. Suppressed Carrier Scattering in CdS-Encapsulated PbS Nanocrystal Film. ACS Nano 2013, 7, 6964-6977.