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Recent Publications

Zen, A.; Coccia, E.; Gozem, S.; Olivucci, M.; Guidoni, L. Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model. Journal of Chemical Theory and Computation 2015, 11, 992–1005. DOI:10.1021/ct501122z.

Xu, K.; Xie, Y.; Cui, X.; Zhao, J.; Glusac, K. D. DiiodoBodipy-Rhodamine Dyads: Preparation and Study of the Acid-Activatable Competing Intersystem Crossing and Energy Transfer Processes. The Journal of Physical Chemistry B 2015, 119, 4175–4187. DOI:10.1021/jp509858t.

Xie, Y.; Luk, H. L.; Yang, X.; Glusac, K. D. Excited-State Hydroxide Ion Transfer from a Model Xanthenol Photobase. The Journal of Physical Chemistry B 2015, 119, 2498–2506. DOI:10.1021/jp5080169.

Schapiro, I.; Roca-Sanjuán, D.; Lindh, R.; Olivucci, M. A Surface Hopping Algorithm for Nonadiabatic Minimum Energy Path Calculations. Journal of Computational Chemistry 2015, 36, 312–320. DOI:10.1002/jcc.23805.

Marchand, G.; Eng, J.; Schapiro, I.; Valentini, A.; Frutos, L. M.; Pieri, E.; Olivucci, M.; Léonard, J.; Gindensperger, E. Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center. J. Phys. Chem. Lett. 2015, 6, 599-604. DOI:10.1021/jz502644h

Brega, V.; Zeller, M.; He, Y.; Lu, H. P.; Klosterman, J. K. Multi-responsive metal–organic lantern cages in solution. Chem. Comm., 2015, 51, 5077 - 5080. DOI: 10.1039/c5cc00698h

Zheng, D.; Lu, H. P. Single-Molecule Enzymatic Conformational Dynamics: Spilling Out the Product Molecules. The Journal of Physical Chemistry B 2014, 118, 9128–9140. DOI:10.1021/jp5014434.

Yoshizawa, M.; Klosterman, J. K. Molecular Architectures of Multi-Anthracene Assemblies. Chemical Society Reviews 2014, 43, 1885–1898. DOI:10.1039/c3cs60315f.

Yang, X.; Walpita, J.; Mirzakulova, E.; Oottikkal, S.; Hadad, C. M.; Glusac, K. D. Mechanistic Studies of Electrode-Assisted Catalytic Oxidation by Flavinium and Acridinium Cations. ACS Catalysis 2014, 4, 2635–2644. DOI:10.1021/cs5005135.

Schapiro, I.; Fusi, S.; Olivucci, M.; Andruniów, T.; Sasidharanpillai, S.; Loppnow, G. R. Initial Excited-State Dynamics of an N-Alkylated Indanylidene–Pyrroline (NAIP) Rhodopsin Analog. The Journal of Physical Chemistry B 2014, 118, 12243–12250. DOI:10.1021/jp508060z.

Sasmal, D. K.; Lu, H. P. Single-Molecule Patch-Clamp FRET Microscopy Studies of NMDA Receptor Ion Channel Dynamics in Living Cells: Revealing the Multiple Conformational States Associated with a Channel at Its Electrical Off State. Journal of the American Chemical Society 2014, 136, 12998–13005. DOI:10.1021/ja506231j.

Rinaldi, S.; Melaccio, F.; Gozem, S.; Fanelli, F.; Olivucci, M. Comparison of the Isomerization Mechanisms of Human Melanopsin and Invertebrate and Vertebrate Rhodopsins. Proceedings of the National Academy of Sciences 2014, 111, 1714–1719. DOI:10.1073/pnas.1309508111.

Reilly, N.; Wehrung, M.; O’Dell, R. A.; Sun, L. Ultrasmall Colloidal PbS Quantum Dots. Materials Chemistry and Physics 2014, 147, 1–4. DOI:10.1016/j.matchemphys.2014.04.026.

Rao, V. G.; Dhital, B.; He, Y.; Lu, H. P. Single-Molecule Interfacial Electron Transfer Dynamics of Porphyrin on TiO 2 Nanoparticles: Dissecting the Complex Electronic Coupling Dependent Dynamics. The Journal of Physical Chemistry C 2014, 118, 20209–20221. DOI:10.1021/jp506199w.

Moroz, P.; Liyanage, G.; Kholmicheva, N. N.; Yakunin, S.; Rijal, U.; Uprety, P.; Bastola, E.; Mellott, B.; Subedi, K.; Sun, L.; Kovalenko, M. V.; Zamkov, M. Infrared Emitting PbS Nanocrystal Solids through Matrix Encapsulation. Chemistry of Materials 2014, 26, 4256–4264. DOI:10.1021/cm501739h.

Lu, M.; Lu, H. P. Probing Protein Multidimensional Conformational Fluctuations by Single-Molecule Multiparameter Photon Stamping Spectroscopy. The Journal of Physical Chemistry B 2014, 118, 11943–11955. DOI:10.1021/jp5081498.

Lu, H. P. Sizing up Single-Molecule Enzymatic Conformational Dynamics. Chem. Soc. Rev. 2014, 43, 1118–1143. DOI:10.1039/C3CS60191A.

Lu, H. P. Single-Molecule Interfacial Electron-Transfer Dynamics. In Handbook of Spectroscopy; Gauglitz, G.; Moore, D. S., Eds.; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2014; pp. 877–910.

Guo, Q.; He, Y.; Lu, H. P. Manipulating and Probing Enzymatic Conformational Fluctuations and Enzyme–substrate Interactions by Single-Molecule FRET-Magnetic Tweezers Microscopy. Physical Chemistry Chemical Physics 2014, 16, 13052. DOI:10.1039/c4cp01454e.

Gozem, S.; Mirzakulova, E.; Schapiro, I.; Melaccio, F.; Glusac, K. D.; Olivucci, M. A Conical Intersection Controls the Deactivation of the Bacterial Luciferase Fluorophore. Angewandte Chemie International Edition 2014, 53, 9870–9875. DOI:10.1002/anie.201404011.

Gozem, S.; Melaccio, F.; Valentini, A.; Filatov, M.; Huix-Rotllant, M.; Ferré, N.; Frutos, L. M.; Angeli, C.; Krylov, A. I.; Granovsky, A. A.; Lindh, R.; Olivucci, M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection. Journal of Chemical Theory and Computation 2014, 10, 3074–3084. DOI:10.1021/ct500154k.

Gozem, S.; Melaccio, F.; Luk, H. L.; Rinaldi, S.; Olivucci, M. Learning from Photobiology How to Design Molecular Devices Using a Computer. Chemical Society Reviews 2014, 43, 4019. DOI:10.1039/c4cs00037d.

Filatov, M.; Olivucci, M. Designing Conical Intersections for Light-Driven Single Molecule Rotary Motors: From Precessional to Axial Motion. The Journal of Organic Chemistry 2014, 79, 3587–3600. DOI:10.1021/jo5004289.

Bhandari, G. B.; Subedi, K.; He, Y.; Jiang, Z.; Leopold, M.; Reilly, N.; Lu, H. P.; Zayak, A. T.; Sun, L. Thickness-Controlled Synthesis of Colloidal PbS Nanosheets and Their Thickness-Dependent Energy Gaps. Chemistry of Materials 2014, 26, 5433–5436. DOI:10.1021/cm502524z.

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, 2190-2196.

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.