Publications: 2013

 

363. Lord, R. L.; Allard, M. M.; Thomas, R. A.; Odongo, O.S.; Schlegel, H.B.; Chen, Y.J.; Endicott, J.F.; Computational Modeling of the Triplet Metal-to-Ligand Charge-Transfer Excited-State Structures of Mono-Bipyridine-Ruthenium(II) Complexes and Comparisons to their 77 K Emission Band Shapes. Inorg. Chem. 2013, 52, 1185-98 (10.1021/ic300935k).

364. Schlegel, H. B.; Molecular dynamics in strong laser fields: a new algorithm for ab initio classical trajectories J. Chem. Theory Comput. 2013, 9, 329398 (10.1021/ct400388j).

365. Psciuk, B. T.; Schlegel, H. B.; Computational Prediction of One-Electron Reduction Potentials and Acid Dissociation Constants for Guanine Oxidation Intermediates and Products. J. Phys. Chem. B 2013, 117, 951831 (10.1021/jp4062412).

366. Tsai, C.-N.; Tian, Y.-H.; Shi, X.; Lord, R. L.; Schlegel, H. B.; Chen, Y.-J.; Endicott, J. F. Experimental and DFT Characterization of Metal-to-Ligand Charge Transfer Excited States of (Rutheniumammine)-(Mono-dentate Aromatic Ligand) Chromophores. Inorg. Chem. 2013, 52, 9774-90 (10.1021/ic4016614)

367. Lee, S. K.; Schlegel, H. B.; Li, W.; Bond Selective Dissociation of Polyatomic Ions in Mid-Infrared Strong Fields. J. Phys. Chem. A 2013, 117, 11202-9 (10.1021/jp4038649).