Publications: 2015


375.  Basu, D.; Mazumder, S.; Shi, X.; Baydoun, H.; Niklas, J.; Poluektov, O.; Schlegel, H. B.; Verani, C. N.; Ligand Transformations and Efficient Proton/Water Reduction with Cobalt Catalysts Based on Pentadentate Pyridine-Rich Environments. Angew. Chem., Int. Ed.  2015, 54, 2105-10 (10.1002/anie.201409813)

376.  Thapa, B; Schlegel, H. B.; Calculations of pKa’s and Redox Potentials of Nucleobases with Explicit Waters and Polarizable Continuum Solvation. J. Phys. Chem. A 2015, 44, 3454-66. (10.1021/jp5088866)

377.  Basu, D.; Allard, M. M.; Xavier, F. R.; Heeg, M. J.; Schlegel, H. B.; Verani, C. N.; Modulation of electronic and redox properties in phenolate-rich cobalt(III) complexes and their implications for catalytic proton reduction. Dalton Trans.  2015, 44, 3454-66 (10.1039/c4dt03337j)

378.  Thomas, R. A.; Tsai, C. N.; Mazumder, S.; Lu, I. C.; Lord, R. L.; Schlegel, H. B.; Endicott, J. F.; Energy dependence of the ruthenium(II)-bipyridine metal-to-ligand-charge-transfer excited state radiative lifetimes: Effects of pp*(bipyridine) mixing. J. Phys. Chem. B 2015, 119, 7393-7406 (10.1021/jp510949x).

379.  Birkholz, A. B.; Schlegel, H. B. Using Bonding to Guide Transition State Optimization. J. Comput. Chem. 2015, 36, 1157-66 (10.1002/jcc.23910).

380.  Basu, D.; Mazumder, S.; Shi, X.; Staples, R. J.; Schlegel, H. B.; Verani, C. N.; Distinct Proton and Water Reduction Behavior with a Cobalt(III) Electrocatalyst Based on Pentadentate Oximes, Angew. Chem., Int. Ed. 2015, 54, 7139-43 (10.1002/anie.201501410).

381.  Krause, P; Schlegel, H. B. Angle-dependent ionization of small molecules by time-dependent configuration interaction and an absorbing potential. J. Phys. Chem. Lett. 2015, 6, 2140-46 (10.1021/acs.jpclett.5b00929).

382.  Tsai, C. N.; Mazumder, S.; Zhu Zhang, X. Z.; Schlegel, H. B.; Chen, Y. J.; Endicott, J. F. Metal-to-Ligand Charge-Transfer Emissions of Ruthenium(II) Pentaammine Complexes with Monodentate Aromatic Acceptor Ligands and Distortion Patterns of their Lowest Energy Triplet Excited States. Inorg. Chem. 2015, 54, 8495–8508 (10.1021/acs.inorgchem.5b01193).

383.  Tu,Y.-J.; Mazumder, S.; Endicott, J. F.; Turro, C.; Kodanko, J. J.; Schlegel, H. B. Selective Photodissociation of Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory. Inorg. Chem. 2015, 54, 8003–11 (10.1021/acs.inorgchem.5b01202).

384.  Krause, P; Schlegel, H. B. Angle-Dependent Ionization of Hydrides AHn Calculated by Time-Dependent Configuration Interaction with an Absorbing Potential. J. Phys. Chem. A 2015, 119, 10212-20 (10.1021/acs.jpca.5b06481).

385.  Theilacker, K.; Schlegel, H. B.; Kaupp, M.; Schwerdtfeger, P. Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution. Inorg. Chem. 2015, 54, 9869-75 (10.1021/acs.inorgchem.5b01632).

386.  Birkholz, A. B.; Schlegel, H. B. Path Optimization by a Variational Reaction Coordinate Method I. Development of Formalism and Algorithms. J. Chem. Phys. 2015, 143, 244101 (10.1063/1.4937764)