@article{seaman_pedrick_tsuchiya_wu_jakubikova_hayton_2013, title={Comparison of the Reactivity of 2-Li-C6H4CH2NMe2 with MCl4 ( M = Th, U): Isolation of a Thorium Aryl Complex or a Uranium Benzyne Complex}, volume={52}, ISSN={["1521-3773"]}, DOI={10.1002/anie.201303992}, abstractNote={Why do U react like that? Reaction of 2-Li-C6H4CH2NMe2 with [MCl4(DME)n] (M=Th, n=2; M=U, n=0) results in the formation of a thorium aryl complex, [Th(2-C6H4CH2NMe2)4] or a uranium benzyne complex, [Li][U(2,3-C6H3CH2NMe2)(2-C6H4CH2NMe2)3]. A DFT analysis suggests that the formation of a benzyne complex with U but not with Th is a kinetic and not thermodynamic effect.}, number={40}, journal={ANGEWANDTE CHEMIE-INTERNATIONAL EDITION}, author={Seaman, Lani A. and Pedrick, Elizabeth A. and Tsuchiya, Takashi and Wu, Guang and Jakubikova, Elena and Hayton, Trevor W.}, year={2013}, month={Sep}, pages={10589–10592} }
 @article{bowman_blew_tsuchiya_jakubikova_2013, title={Elucidating Band-Selective Sensitization in Iron(II) Polypyridine-TiO2 Assemblies}, volume={52}, ISSN={["1520-510X"]}, DOI={10.1021/ic4007839}, abstractNote={Iron(II) polypyridines represent a cheaper and nontoxic alternative to analogous Ru(II) polypyridine dyes successfully used as photosensitizers in dye-sensitized solar cells (DSSCs). We employ density functional theory (DFT) and time-dependent DFT (TD-DFT) to study ground and excited state properties of [Fe(bpy)(CN)4](2-), [Fe(bpy-dca)(CN)4](2-), and [Fe(bpy-dca)2(CN)2] complexes, where bpy = 2,2'-bipyridine and dca = 4,4'-dicarboxylic acid. Quantum dynamics simulations are further used to investigate the interfacial electron transfer (IET) between the excited Fe(II) dyes and a TiO2 nanoparticle. All three dyes investigated display two bands in the visible region of the absorption spectrum, with the major transitions corresponding to the metal-to-ligand charge transfer states. The calculated IET rates from the particle states created by the excitation of the lower-energy absorption band are comparable to or slower than the rate of the excited state decay into the nonemissive, metal-centered states of the Fe(II) dyes (∼100 fs), indicating that the IET upon the excitation of this band is unlikely. Several particle states in the higher-energy absorption band display IET rates at or below 100 fs, suggesting the possibility of the IET between the Fe(II)-sensitizer and TiO2 nanoparticle upon excitation with visible light. Our results are consistent with the previous experimental work on Fe(II) sensitizers (Ferrere, S. Chem. Mater. 2000, 12, 1083) and elucidate the band-selective nature of the IET in these compounds.}, number={15}, journal={INORGANIC CHEMISTRY}, author={Bowman, David N. and Blew, James H. and Tsuchiya, Takashi and Jakubikova, Elena}, year={2013}, month={Aug}, pages={8621–8628} }
 @article{tsuchiya_shrestha_jakubikova_2013, title={Orbital Analysis and Excited-State Calculations in an Energy-Based Fragmentation Method}, volume={9}, ISSN={["1549-9626"]}, DOI={10.1021/ct400025a}, abstractNote={Covalently bound molecular arrays composed of porphyrins or related pigments have gained a lot of interest as components of artificial light-harvesting systems and molecular photonic devices. The large size of these arrays, however, makes their theoretical investigation employing the ab initio or density functional methodologies difficult. Energy-based fragmentation methods (EBF) represent a set of conceptually simple approaches to theoretical investigation of large systems and were therefore chosen as a tool to study these systems. Here a new approach to EBF, EBF-MO, is introduced that enables one to obtain orbitals and orbital energies and to perform population analysis and excited-state calculations of large systems composed of hundreds of atoms. This approach was implemented into a parallel program, JETT, and the benchmark calculations have shown its accuracy and applicability to the ground- and excited-state calculations of systems containing transition metals and extended π-conjugation. EBF-MO was then applied to the density functional theory (DFT) and the time-dependent density functional theory (TDDFT) calculations of ground- and excited-state properties of a porphyrin-based molecular photonic wire composed of 472 atoms and 4265 basis functions at the B3LYP/LANL08,6-31G* level. The TDDFT calculations have revealed the character of the excited states, and the unidirectionality of the excitation energy transfer across the array relevant to its signal transfer function. The computational approaches introduced here have widened the applicability of the ab initio and density functional methodologies to calculations of extended systems such as natural and artificial light-harvesting systems and molecular photonic devices.}, number={8}, journal={JOURNAL OF CHEMICAL THEORY AND COMPUTATION}, author={Tsuchiya, Takashi and Shrestha, Kushal and Jakubikova, Elena}, year={2013}, month={Aug}, pages={3350–3363} }
 @article{tsuchiya_jakubikova_2012, title={Role of Noncoplanar Conformation in Facilitating Ground State Hole Transfer in Oxidized Porphyrin Dyads}, volume={116}, ISSN={["1520-5215"]}, DOI={10.1021/jp307285z}, abstractNote={We employ density functional theory to investigate ground state hole transfer in covalently linked oxidized zinc-zinc porphyrin ([ZnZn](+)) and zinc-free-base porphyrin ([ZnFb](+)) dyads in both coplanar and noncoplanar (tilted) conformations. We obtain reactant, product, and transition state (TS) for the hole transfer reaction in the [ZnZn](+) system. The hole is localized on a single porphyrin unit in the reactant and product states while delocalized in the TS, implying the dominance of superexchange mechanism in the hole transfer reaction. A metastable as well as stable states are located for the [ZnFb](+) system while no TS is found, indicating a barrierless hole transfer reaction. The hole lifetimes are calculated to be 15.80 and 0.034 ns for [ZnZn](+) in the coplanar and tilted conformation, respectively, and 14.45 and 0.313 ns for [ZnFb](+). The hole transfer rates are found to be several orders of magnitude faster in the tilted conformation than in the coplanar conformation for both dyads, showing the importance of noncoplanar conformation between the two porphyrin pigments in facilitating the hole transfer process. We also show that inclusion of solvent effects in calculations plays an important role in the proper ground state hole localization in oxidized dyads. These results provide an unconventional insight into the hole transfer mechanism in porphyrin arrays and are relevant to design of artificial photoharvesting materials.}, number={41}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, author={Tsuchiya, Takashi and Jakubikova, Elena}, year={2012}, month={Oct}, pages={10107–10114} }
 @article{tsuchiya_whitten_2011, title={Configuration interaction study of the ground and excited states of TiO2 ring structures}, volume={134}, number={11}, journal={Journal of Chemical Physics}, author={Tsuchiya, T. and Whitten, J. L.}, year={2011} }
 @article{tsuchiya_whitten_2011, title={Theoretical Study of the Molecular and Electronic Structures of TiO4H4, Ti2O7H6, and Ti2O6H4}, volume={115}, ISSN={["1932-7455"]}, DOI={10.1021/jp109393x}, abstractNote={State-of-the-art multistate configuration interaction (CI) calculations were performed for a series of titanium complexes, namely, TiO 4 H 4 , Ti 2 O 7 H 6 , and Ti 2 O 6 H 4 , which were chosen to identify features present in titanium oxide nanoclusters and titanium dioxide surfaces. All electrons were included in the calculations, and transformation methods were employed to achieve high accuracy for the excitations of interest. The electronic structures of the ground and excited states are discussed, and excitation energies are reported for different molecular conformations. Of particular interest is the extent of localization of the electron-hole pair formed upon excitation from the oxygen 2p molecular orbitals. Singlet and triplet excited states were resolved, and energies of electronic states are reported as a function of molecular geometry.}, number={5}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Tsuchiya, Takashi and Whitten, Jerry L.}, year={2011}, month={Feb}, pages={1635–1642} }