Publications: 2016


387.  Li, A.; White, J. K.; Arora, K.; Herroon, M. K.; Martin, P. D.; Schlegel, H. B.; Podgorski, I.; Turro, C.; Kodanko, J. J.; Selective Release of Aromatic Heterocycles from Ruthenium Tris(2-pyridylmethyl) amine with Visible Light.  Inorg. Chem. 2016, 55, 10-12 (10.1021/acs.inorgchem.5b02600).

388.  Basu, D.; Mazumder, S.; Niklas, J.; Baydoun, H.; Wanniarachchi, D.; Shi, X.; Staples, R. J.; Poluektov, O.; Schlegel, H. B.; Verani, C. N.; Evaluation of the Coordination Preferences and Catalytic Pathways of Heteroaxial Cobalt Oximes towards Hydrogen Generation. Chem. Sci. 2016, 7, 3264-78 (10.1039/C5SC04214C).

389.  Shi, X.; Thapa, B.; Li, W.; Schlegel, H. B.; Controlling Chemical Reactions by Short, Intense Mid-Infrared Laser Pulses: Comparison of Linear and Circularly Polarized Light in Simulations of ClCHO+ Fragmentation.  J. Phys. Chem. A 2016, 120, 1120-26 (10.1021/acs.jpca.5b12327).

390.  Birkholz, A. B.; Schlegel, H. B. Exploration of Some Refinements to Geometry Optimization Methods Theor. Chem. Acc. 2016, 135, 84 (10.1007/s00214-016-1847-3).

391.  Hebert, S.; Cha, J. K.; Brash, A. R.; Schlegel, H. B.; Investigation into 9(S)-HPODE-derived allene oxide to cyclopentenone cyclization mechanism via diradical oxyallyl intermediates. Org. Biomol. Chem. 2016, 14, 3544-57 (10.1039/c6ob00204h).

392.  Birkholz, A. B.; Schlegel, H. B. Path Optimization by a Variational Reaction Coordinate Method II. Improved Computational Efficiency Through Internal Coordinates and Surface Interpolation. J. Chem. Phys.2016, 144, 184101 (10.1063/1.4948439)

393.  Liao, Q.; Li, W.; Schlegel, H. B.; Angle-Dependent Strong Field Ionization of Triple Bonded Systems Calculated by Time-Dependent Configuration Interaction, with an Absorbing Potential. Can. J. Chem. 2016, 94, 989-97 (10.1139/cjc-2016-0185).

394.  Wickramasinghe, L. D.; Mazumder, S.;Kpogo, K. K.; Staples, R. J.; Schlegel, H. B.; Verani, C. N.; Electronic Modulation of the SOMO-HOMO Energy Gap in Iron(III) Complexes towards Unimolecular Current Rectification. Chem. Eur. J. 2016, 22, 10786-90 (10.1002/chem.201602444)

395.  Arora, K.; Sharma, R.; White, J.; Mazumder, S.; Martin, P.; Schlegel, H. B.; Turro, C.; Kodanko, J.; Effects of Methyl Substitution in Ruthenium Tris(2-pyridylmethyl)amine Photocaging Groups for Nitriles. Inorg. Chem. 2016, 55, 6968-79 (10.1021/acs.inorgchem.6b00650).

396.  Tsai, C. N.; Mazumder, S.; Zhang, X. Z.; Schlegel, H. B.; Chen, Y. J.; Endicott, J. F.; Are Very Small Emission Quantum Yields Characteristic of Pure Metal-to-Ligand-Charge-Transfer Excited States of Ruthenium(II)-(Acceptor Ligand) Chromophores? Inorg. Chem. 2016, 55, 7341-55 (10.1021/acs.inorgchem.6b00374).

397.  Thapa, B; Schlegel, H. B.; DFT Calculation of pKa’s of Thiols in Aqueous Solution using Explicit Water Molecules and Polarizable Continuum Model. J. Phys. Chem. A 2016, 120, 5726-35 (10.1021/acs.jpca.6b05040).

398.  Shi, X.; Li, W.; Schlegel, H. B.; Computational Simulations of Hydrogen Circular Migration in Protonated Acetylene Induced by Circularly Polarized Light. J. Chem. Phys. 2016, 145, 084309 (10.1063/1.4961644).

399.  Kankanamalage, P. H. A.; Mazumder, S.; Tiwari, V.;Kpogo, K. K.;Schlegel, H. B.; Verani, C. V.; Efficient electro/photocatalytic water reduction using a [NiII(N2Py3)] complex. Chem. Commun. 2016, 52, 13357-13360 (10.1039/C6CC06629A).

400.  Thapa, B; Schlegel, H. B.; Munk, B. H.; Burrows, C. J.; Computational Study of the Radical Mediated Mechanism of the Formation of C8, C5 and C4 Guanine:Lysine Adducts in Presence of the Benzophenone Photosensitizer. Chem. Res. Tox. 2016, 29, 1396-1409 (10.1021/acs.chemrestox.6b00057).

401.  Thapa, B; Schlegel, H. B.; Theoretical Calculation of pKa’s of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules. J. Phys. Chem. A 2016, 120, 8916-22 (10.1021/acs.jpca.6b09520).