Advances in Chemical Physics Volume 159 by Paul Brumer, Stuart A. Rice, Aaron R. Dinner

By Paul Brumer, Stuart A. Rice, Aaron R. Dinner

This quantity of Advances in Chemical Physics is devoted, via the members, to Moshe Shapiro, previously Canada learn Chair in Quantum keep an eye on within the division of Chemistry on the collage of British Columbia and Jacques Mimran Professor of Chemical Physics on the Weizmann Institute, who gave up the ghost on December three, 2013. It focuses totally on the interplay of sunshine with molecules, one in every of Moshe’s longstanding medical loves. notwithstanding, the big variety of subject matters coated during this quantity constitutes yet a small a part of Moshe’s large diversity of clinical pursuits, that are good documented in over three hundred examine courses and books.

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A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene,” J. Chem. , 117: 4677–4683 (2002). 66. M. Wanko, M. Hoffmann, P. Strodel, A. Koslowski, W. Thiel, F. Neese, T. Frauenheim, and M. Elstner. “Calculating absorption shifts for retinal proteins: computational challenges,” J. Phys. Chem. B, 109: 3606–3615 (2005). 67. M. Hoffmann, M. Wanko, P. Strodel, P. H. Konig, T. Frauenheim, K. Schulten, W. Thiel, E. Tajkhorshid, M.

Phys. Chem. A, 116: 6068–6077 (2012). 42. D. Shemesh and R. B. Gerber. “Femtosecond timescale deactivation of electronically excited peroxides at ice surfaces,” Mol. , 110: 605–617 (2012). 43. D. Shemesh and R. B. Gerber. “Classical trajectory simulations of photoionization dynamics of tryptophan: intramolecular energy flow, hydrogen-transfer processes and conformational transitions,” J. Phys. Chem. A, 110: 8401–8408 (2006). 44. D. Shemesh and R. B. Gerber. “Different chemical dynamics for different conformers of biological molecules: photoionization of glycine,” J.

32] support most of the predicted reaction channels. 9 summarizes using a histogram the timescales observed in the unimolecular reactions in both bare pentanal and pentanal clusters, compared with the timescales of cross-molecular reactions in the pentanal cluster. The unimolecular reactions observed in the bare pentanal molecule occur almost uniformly over the whole timescale of 100 ps. In contrast, the same unimolecular reactions in the pentanal cluster are much more pronounced in the beginning of the simulation time window.

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