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On Surface Hopping and Time-Reversal
Subotnik, Joseph E.,Rhee, Young Min American Chemical Society 2015 The Journal of physical chemistry A Vol.119 No.6
<P>While individual Tully-style fewest switches surface hopping (FSSH) trajectories are stochastic and cannot be inverted in time, it is possible to reverse in time the dynamics of a swarm of FSSH trajectories. Here we show exactly how to invert such dynamics, and we investigate the stability of such time-reversed surface hopping dynamics. We demonstrate that FSSH trajectories can be inverted successfully for short time periods, but the time-reversed dynamics become unstable for long times with multiple hopping events. We argue that this instability of FSSH going backward in time can be correlated with the stability of the FSSH algorithm going forward in time.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2015/jpcafh.2015.119.issue-6/jp512024w/production/images/medium/jp-2014-12024w_0004.gif'></P>
Ag Nanoparticle/Polydopamine-Coated Inverse Opals as Highly Efficient Catalytic Membranes
Choi, Gwan H.,Rhee, Do Kyung,Park, A. Reum,Oh, Min Jun,Hong, Sunghwan,Richardson, Joseph J.,Guo, Junling,Caruso, Frank,Yoo, Pil J. American Chemical Society 2016 ACS APPLIED MATERIALS & INTERFACES Vol.8 No.5
<P>Polymeric three-dimensional inverse-opal (JO) structures provide unique structural properties useful for various applications ranging from optics to separation technologies. Despite vast needs for IO functionalization to impart additional chemical properties, this task has been seriously challenged by the intrinsic limitation of polymeric porous materials that do not allow for the easy penetration of waterborne moieties or precursors. To overcome this restriction, we present a robust and straightforward method of employing a dipping-based surface modification with polydopamine (PDA) inside the IO structures, and demonstrate their application to catalytic membranes via synthetic incorporation of Ag nanoparticles. The PDA coating offers and successful creation of nucleation sites for a reduction of growth of the Ag nanoparticles. The resulting Ag nanoparticleincorporated IC) structures are utilized as catalytic membranes for the reduction of 4-nitrophenol to its amino derivatives in the presence of NaBH4. Synergistically combined characteristics of high reactivity of Ag nanoparticles along with a greatly enhanced internal surface area of IO structures enable the implementation of remarkably improved catalytic performance, exhibiting a good conversion efficiency greater than 99% while minimizing loss in the membrane permeability.</P>
( Dennis S. Chi ),( Nadeem R. Abu-Rustum ),( Yukio Sonoda ),( Joseph Ivy ),( Eunice Rhee B. A. ),( Kathleen Moore ),( Douglas A. Levine ),( Richard R. Barakat ) 대한산부인과학회 2007 서울심포지움 Vol.12 No.-
Objective: To compare the safety and efficacy of laparoscopic (LSC) staging of ovarian or fallopian tube cancers to staging via laparotomy (LAP) for epithelial ovarian carcinoma (EOC). Study Design: We performed a case-control study of all patients (pts) with apparent stage I adnexal cancers who had LSC staging from 10/00-3/03. The control group consisted of all pts with apparent stage I EOC who had staging via LAP during the same time period. Results: Staging was LSC in 20 pts and via LAP in 30.There were no differences in mean age and body mass index. There were also no differences in omental specimen size and number of lymph nodes removed. Estimated blood loss and hospital stay were lower for LSC, while operating time was longer. There were no conversions to LAP or complications in the LSC group compared with 3 minor complications in the LAP group. Conclusion: In this preliminary analysis, it appears that pts with apparent stage I ovarian or fallopian tube cancer can safely and adequately undergo LSC surgical staging.