際際滷shows by User: jpcoffice / http://www.slideshare.net/images/logo.gif 際際滷shows by User: jpcoffice / Tue, 09 Oct 2012 08:28:37 GMT 際際滷Share feed for 際際滷shows by User: jpcoffice jz300841u Fleming Presentation /jpcoffice/jz300841u-fleming-presentation jz300841ufleming-121009082841-phpapp02
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300841u Determination of Excited-State Energies and Dynamics in the B Band of the Bacterial Reaction Center with 2D Electronic Spectroscopy ]]>

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300841u Determination of Excited-State Energies and Dynamics in the B Band of the Bacterial Reaction Center with 2D Electronic Spectroscopy ]]>
Tue, 09 Oct 2012 08:28:37 GMT /jpcoffice/jz300841u-fleming-presentation jpcoffice@slideshare.net(jpcoffice) jz300841u Fleming Presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300841u Determination of Excited-State Energies and Dynamics in the B Band of the Bacterial Reaction Center with 2D Electronic Spectroscopy <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jz300841ufleming-121009082841-phpapp02-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300841u Determination of Excited-State Energies and Dynamics in the B Band of the Bacterial Reaction Center with 2D Electronic Spectroscopy
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Jz3008408 Meech Presentation /slideshow/jz3008408-meech-presentation/14543238 jz3008408meech-121001125944-phpapp01
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz3008408 Ultrafast Studies of the Photophysics of Cis and Trans States of the Green Fluorescent Protein Chromophore ]]>

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Mon, 01 Oct 2012 12:59:44 GMT /slideshow/jz3008408-meech-presentation/14543238 jpcoffice@slideshare.net(jpcoffice) Jz3008408 Meech Presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz3008408 Ultrafast Studies of the Photophysics of Cis and Trans States of the Green Fluorescent Protein Chromophore <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jz3008408meech-121001125944-phpapp01-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz3008408 Ultrafast Studies of the Photophysics of Cis and Trans States of the Green Fluorescent Protein Chromophore
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jz300960b Xie Presentation /slideshow/j-chem-lett-2012-3-2310-2314/14539670 fastsynthesisofthiolatedau25ncsj-phys-chem-lett-201232310-2314-121001085830-phpapp01
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Mon, 01 Oct 2012 08:58:28 GMT /slideshow/j-chem-lett-2012-3-2310-2314/14539670 jpcoffice@slideshare.net(jpcoffice) jz300960b Xie Presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300960b Fast Synthesis of Thiolated Au25 Nanoclusters via ProtectionDeprotection Method <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/fastsynthesisofthiolatedau25ncsj-phys-chem-lett-201232310-2314-121001085830-phpapp01-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300960b Fast Synthesis of Thiolated Au25 Nanoclusters via ProtectionDeprotection Method
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Jpcl jz300541t Wojnarowska Presentation /slideshow/jpcl-jz300541t-wojnarowska-presentation/14374962 jpcljz300541twojnarowska-120921113108-phpapp01
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300541t Tracking of Proton Transfer Reaction in Supercooled RNA Nucleoside ]]>

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Fri, 21 Sep 2012 11:31:06 GMT /slideshow/jpcl-jz300541t-wojnarowska-presentation/14374962 jpcoffice@slideshare.net(jpcoffice) Jpcl jz300541t Wojnarowska Presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300541t Tracking of Proton Transfer Reaction in Supercooled RNA Nucleoside <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jpcljz300541twojnarowska-120921113108-phpapp01-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300541t Tracking of Proton Transfer Reaction in Supercooled RNA Nucleoside
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Jz301064w Guo Presentation /slideshow/jz301064w-guo-presentation/14347893 jz301064wguo0919-120919124730-phpapp02
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz301064w Quantum Dynamics of the HO + CO H + CO2 Reaction on an Accurate Potential Energy Surface ]]>

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Wed, 19 Sep 2012 12:47:27 GMT /slideshow/jz301064w-guo-presentation/14347893 jpcoffice@slideshare.net(jpcoffice) Jz301064w Guo Presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz301064w Quantum Dynamics of the HO + CO H + CO2 Reaction on an Accurate Potential Energy Surface <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jz301064wguo0919-120919124730-phpapp02-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz301064w Quantum Dynamics of the HO + CO H + CO2 Reaction on an Accurate Potential Energy Surface
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jz300725d_Ramirez_Presentation /slideshow/jz300725dramirezpresentation/14291326 slideshowidjz-2012-00725d-lmd-120914131223-phpapp01
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300725d Vibrational Circular Dichroism Shows Reversible Helical Handedness Switching in Peptidomimetic lValine Fibrils ]]>

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300725d Vibrational Circular Dichroism Shows Reversible Helical Handedness Switching in Peptidomimetic lValine Fibrils ]]>
Fri, 14 Sep 2012 13:12:21 GMT /slideshow/jz300725dramirezpresentation/14291326 jpcoffice@slideshare.net(jpcoffice) jz300725d_Ramirez_Presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300725d Vibrational Circular Dichroism Shows Reversible Helical Handedness Switching in Peptidomimetic lValine Fibrils <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/slideshowidjz-2012-00725d-lmd-120914131223-phpapp01-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300725d Vibrational Circular Dichroism Shows Reversible Helical Handedness Switching in Peptidomimetic lValine Fibrils
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Jpcl jz300766a_Stevenson_Presentation /slideshow/jpcl-jz300766a-stevensonpresentation-14238747/14238747 jpcljz300766astevensonpresentation-120910133811-phpapp02
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300766a Morphological Dependence of Lithium Insertion in Nanocrystalline TiO2(B) Nanoparticles and Nanosheets ]]>

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300766a Morphological Dependence of Lithium Insertion in Nanocrystalline TiO2(B) Nanoparticles and Nanosheets ]]>
Mon, 10 Sep 2012 13:38:10 GMT /slideshow/jpcl-jz300766a-stevensonpresentation-14238747/14238747 jpcoffice@slideshare.net(jpcoffice) Jpcl jz300766a_Stevenson_Presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300766a Morphological Dependence of Lithium Insertion in Nanocrystalline TiO2(B) Nanoparticles and Nanosheets <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jpcljz300766astevensonpresentation-120910133811-phpapp02-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300766a Morphological Dependence of Lithium Insertion in Nanocrystalline TiO2(B) Nanoparticles and Nanosheets
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Jz300754p rizzo presentation /slideshow/jz300754p-rizzo-presentation-14083813/14083813 jz300754prizzopresentation-120827092654-phpapp02
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300754p Bulk Heterojunction versus Diffused Bilayer: The Role of Device Geometry in Solution p-Doped Polymer-Based Solar Cells Anna Loiudice, Aurora Rizzo, Mariano Biasiucci, and Giuseppe Gigli J. Phys. Chem. Lett., 2012, 3 (14), pp 19081915 We exploit the effect of molecular p-type doping of P3HT in diffused bilayer (DB) polymer solar cells. In this alternative device geometry, the p-doping is accomplished in solution by blending the F4-TCNQ with P3HT. The p-doping both increases the film conductivity and reduces the potential barrier at the interface with the electrode. This results in an excellent power conversion efficiency of 4.02%, which is an improvement of 48% over the p-doped standard bulk heterojunction (BHJ) device. Combined VOClight intensity dependence measurements and Kelvin probe force microscopy reveal that the DB device configuration is particularly advantageous, if compared to the conventional BHJ, because it enables optimization of the donor and acceptor layers independently to minimize the effect of trapping and to fully exploit the improved transport properties.]]>

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300754p Bulk Heterojunction versus Diffused Bilayer: The Role of Device Geometry in Solution p-Doped Polymer-Based Solar Cells Anna Loiudice, Aurora Rizzo, Mariano Biasiucci, and Giuseppe Gigli J. Phys. Chem. Lett., 2012, 3 (14), pp 19081915 We exploit the effect of molecular p-type doping of P3HT in diffused bilayer (DB) polymer solar cells. In this alternative device geometry, the p-doping is accomplished in solution by blending the F4-TCNQ with P3HT. The p-doping both increases the film conductivity and reduces the potential barrier at the interface with the electrode. This results in an excellent power conversion efficiency of 4.02%, which is an improvement of 48% over the p-doped standard bulk heterojunction (BHJ) device. Combined VOClight intensity dependence measurements and Kelvin probe force microscopy reveal that the DB device configuration is particularly advantageous, if compared to the conventional BHJ, because it enables optimization of the donor and acceptor layers independently to minimize the effect of trapping and to fully exploit the improved transport properties.]]>
Mon, 27 Aug 2012 09:26:51 GMT /slideshow/jz300754p-rizzo-presentation-14083813/14083813 jpcoffice@slideshare.net(jpcoffice) Jz300754p rizzo presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300754p Bulk Heterojunction versus Diffused Bilayer: The Role of Device Geometry in Solution p-Doped Polymer-Based Solar Cells Anna Loiudice, Aurora Rizzo, Mariano Biasiucci, and Giuseppe Gigli J. Phys. Chem. Lett., 2012, 3 (14), pp 19081915 We exploit the effect of molecular p-type doping of P3HT in diffused bilayer (DB) polymer solar cells. In this alternative device geometry, the p-doping is accomplished in solution by blending the F4-TCNQ with P3HT. The p-doping both increases the film conductivity and reduces the potential barrier at the interface with the electrode. This results in an excellent power conversion efficiency of 4.02%, which is an improvement of 48% over the p-doped standard bulk heterojunction (BHJ) device. Combined VOClight intensity dependence measurements and Kelvin probe force microscopy reveal that the DB device configuration is particularly advantageous, if compared to the conventional BHJ, because it enables optimization of the donor and acceptor layers independently to minimize the effect of trapping and to fully exploit the improved transport properties. <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jz300754prizzopresentation-120827092654-phpapp02-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300754p Bulk Heterojunction versus Diffused Bilayer: The Role of Device Geometry in Solution p-Doped Polymer-Based Solar Cells Anna Loiudice, Aurora Rizzo, Mariano Biasiucci, and Giuseppe Gigli J. Phys. Chem. Lett., 2012, 3 (14), pp 19081915 We exploit the effect of molecular p-type doping of P3HT in diffused bilayer (DB) polymer solar cells. In this alternative device geometry, the p-doping is accomplished in solution by blending the F4-TCNQ with P3HT. The p-doping both increases the film conductivity and reduces the potential barrier at the interface with the electrode. This results in an excellent power conversion efficiency of 4.02%, which is an improvement of 48% over the p-doped standard bulk heterojunction (BHJ) device. Combined VOClight intensity dependence measurements and Kelvin probe force microscopy reveal that the DB device configuration is particularly advantageous, if compared to the conventional BHJ, because it enables optimization of the donor and acceptor layers independently to minimize the effect of trapping and to fully exploit the improved transport properties.
Jz300754p rizzo presentation from jpcoffice
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Jpcl 10.1021 jz3004014 swathi- thomas presentation /slideshow/jpcl-101021-jz3004014-swathi-thomas-presentation/13937238 jpcl10-1021-jz3004014swathi-thomaspresentation-120810110052-phpapp01
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz3004014 Ag@SiO2 CoreShell Nanostructures: Distance-Dependent Plasmon Coupling and SERS Investigation J. Phys. Chem. Lett., 2012, 3 (11), pp 14591464 Enhancement of Raman signals of pyrene due to the enhanced electric fields on the surface of silver nanoparticles has been investigated by controlling the thickness of the silica shell. Dimeric nanostructures having well-defined gaps between two silver nanoparticles were prepared, and the gap size (d) was varied from 1.5 to 40 nm. The molecules trapped at the dimeric junctions showed higher Raman signal enhancements when the gap was less than 15 nm due to the presence of amplified electric field, in agreement with our theoretical studies. The experimental Raman enhancement factors at the hot spots follow a 1/dn dependence, with n = 1.5, in agreement with the recent theoretical studies by Schatz and co-workers. Experimental results presented here on the distance dependence of surface enhanced Raman spectroscopy (SERS) enhancement at the hot spots can provide insight on the design of newer plasmonic nanostructures with optimal nanogaps.]]>

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz3004014 Ag@SiO2 CoreShell Nanostructures: Distance-Dependent Plasmon Coupling and SERS Investigation J. Phys. Chem. Lett., 2012, 3 (11), pp 14591464 Enhancement of Raman signals of pyrene due to the enhanced electric fields on the surface of silver nanoparticles has been investigated by controlling the thickness of the silica shell. Dimeric nanostructures having well-defined gaps between two silver nanoparticles were prepared, and the gap size (d) was varied from 1.5 to 40 nm. The molecules trapped at the dimeric junctions showed higher Raman signal enhancements when the gap was less than 15 nm due to the presence of amplified electric field, in agreement with our theoretical studies. The experimental Raman enhancement factors at the hot spots follow a 1/dn dependence, with n = 1.5, in agreement with the recent theoretical studies by Schatz and co-workers. Experimental results presented here on the distance dependence of surface enhanced Raman spectroscopy (SERS) enhancement at the hot spots can provide insight on the design of newer plasmonic nanostructures with optimal nanogaps.]]>
Fri, 10 Aug 2012 11:00:49 GMT /slideshow/jpcl-101021-jz3004014-swathi-thomas-presentation/13937238 jpcoffice@slideshare.net(jpcoffice) Jpcl 10.1021 jz3004014 swathi- thomas presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz3004014 Ag@SiO2 CoreShell Nanostructures: Distance-Dependent Plasmon Coupling and SERS Investigation J. Phys. Chem. Lett., 2012, 3 (11), pp 14591464 Enhancement of Raman signals of pyrene due to the enhanced electric fields on the surface of silver nanoparticles has been investigated by controlling the thickness of the silica shell. Dimeric nanostructures having well-defined gaps between two silver nanoparticles were prepared, and the gap size (d) was varied from 1.5 to 40 nm. The molecules trapped at the dimeric junctions showed higher Raman signal enhancements when the gap was less than 15 nm due to the presence of amplified electric field, in agreement with our theoretical studies. The experimental Raman enhancement factors at the hot spots follow a 1/dn dependence, with n = 1.5, in agreement with the recent theoretical studies by Schatz and co-workers. Experimental results presented here on the distance dependence of surface enhanced Raman spectroscopy (SERS) enhancement at the hot spots can provide insight on the design of newer plasmonic nanostructures with optimal nanogaps. <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jpcl10-1021-jz3004014swathi-thomaspresentation-120810110052-phpapp01-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz3004014 Ag@SiO2 CoreShell Nanostructures: Distance-Dependent Plasmon Coupling and SERS Investigation J. Phys. Chem. Lett., 2012, 3 (11), pp 14591464 Enhancement of Raman signals of pyrene due to the enhanced electric fields on the surface of silver nanoparticles has been investigated by controlling the thickness of the silica shell. Dimeric nanostructures having well-defined gaps between two silver nanoparticles were prepared, and the gap size (d) was varied from 1.5 to 40 nm. The molecules trapped at the dimeric junctions showed higher Raman signal enhancements when the gap was less than 15 nm due to the presence of amplified electric field, in agreement with our theoretical studies. The experimental Raman enhancement factors at the hot spots follow a 1/dn dependence, with n = 1.5, in agreement with the recent theoretical studies by Schatz and co-workers. Experimental results presented here on the distance dependence of surface enhanced Raman spectroscopy (SERS) enhancement at the hot spots can provide insight on the design of newer plasmonic nanostructures with optimal nanogaps.
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Jpcl 10.1021 jz300577 hern叩ndez presentation /slideshow/jpcl-101021-jz300577-hernndez-presentation/13905674 jpcl10-1021-jz300577hernndezpresentation-120807184510-phpapp01
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300577e The Effect of the -Electron Delocalization Curvature on the Two-Photon Circular Dichroism of Molecules with Axial Chirality Herein we report on the theoretical-experimental study of the effect of curvature of the -electron delocalization on the two-photon circular dichroism (TPCD) of a family of optically active biaryl derivatives (S-BINOL, S-VANOL, and S-VAPOL). The comparative analysis of the influence of the different transition moments to their corresponding TPCD rotatory strength reveals an enhanced contribution of the magnetic transition dipole moment on VAPOL. This effect is hereby attributed to the additional twist in the electron delocalization on this compound. TPCD measurements were done using the double L-scan technique in the picosecond regime. Theoretical calculations were completed using modern analytical response theory, within a time-dependent density functional theory (TD-DFT) approach, at both, B3LYP and CAM-B3LYP levels, with the aug-cc-pVDZ basis set for S-BINOL and S-VANOL, and 6-31G* for S-VAPOL. Solvent effects were included by means of the polarizable continuum model (PCM) in CH2Cl2.]]>

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300577e The Effect of the -Electron Delocalization Curvature on the Two-Photon Circular Dichroism of Molecules with Axial Chirality Herein we report on the theoretical-experimental study of the effect of curvature of the -electron delocalization on the two-photon circular dichroism (TPCD) of a family of optically active biaryl derivatives (S-BINOL, S-VANOL, and S-VAPOL). The comparative analysis of the influence of the different transition moments to their corresponding TPCD rotatory strength reveals an enhanced contribution of the magnetic transition dipole moment on VAPOL. This effect is hereby attributed to the additional twist in the electron delocalization on this compound. TPCD measurements were done using the double L-scan technique in the picosecond regime. Theoretical calculations were completed using modern analytical response theory, within a time-dependent density functional theory (TD-DFT) approach, at both, B3LYP and CAM-B3LYP levels, with the aug-cc-pVDZ basis set for S-BINOL and S-VANOL, and 6-31G* for S-VAPOL. Solvent effects were included by means of the polarizable continuum model (PCM) in CH2Cl2.]]>
Tue, 07 Aug 2012 18:45:08 GMT /slideshow/jpcl-101021-jz300577-hernndez-presentation/13905674 jpcoffice@slideshare.net(jpcoffice) Jpcl 10.1021 jz300577 hern叩ndez presentation jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300577e The Effect of the -Electron Delocalization Curvature on the Two-Photon Circular Dichroism of Molecules with Axial Chirality Herein we report on the theoretical-experimental study of the effect of curvature of the -electron delocalization on the two-photon circular dichroism (TPCD) of a family of optically active biaryl derivatives (S-BINOL, S-VANOL, and S-VAPOL). The comparative analysis of the influence of the different transition moments to their corresponding TPCD rotatory strength reveals an enhanced contribution of the magnetic transition dipole moment on VAPOL. This effect is hereby attributed to the additional twist in the electron delocalization on this compound. TPCD measurements were done using the double L-scan technique in the picosecond regime. Theoretical calculations were completed using modern analytical response theory, within a time-dependent density functional theory (TD-DFT) approach, at both, B3LYP and CAM-B3LYP levels, with the aug-cc-pVDZ basis set for S-BINOL and S-VANOL, and 6-31G* for S-VAPOL. Solvent effects were included by means of the polarizable continuum model (PCM) in CH2Cl2. <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jpcl10-1021-jz300577hernndezpresentation-120807184510-phpapp01-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300577e The Effect of the -Electron Delocalization Curvature on the Two-Photon Circular Dichroism of Molecules with Axial Chirality Herein we report on the theoretical-experimental study of the effect of curvature of the -electron delocalization on the two-photon circular dichroism (TPCD) of a family of optically active biaryl derivatives (S-BINOL, S-VANOL, and S-VAPOL). The comparative analysis of the influence of the different transition moments to their corresponding TPCD rotatory strength reveals an enhanced contribution of the magnetic transition dipole moment on VAPOL. This effect is hereby attributed to the additional twist in the electron delocalization on this compound. TPCD measurements were done using the double L-scan technique in the picosecond regime. Theoretical calculations were completed using modern analytical response theory, within a time-dependent density functional theory (TD-DFT) approach, at both, B3LYP and CAM-B3LYP levels, with the aug-cc-pVDZ basis set for S-BINOL and S-VANOL, and 6-31G* for S-VAPOL. Solvent effects were included by means of the polarizable continuum model (PCM) in CH2Cl2.
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Jpc lett 10.1021jz300574u-gates presentation on Atomically Resolved Site-Isolated Catalyst on MgO /slideshow/jpc-lett-101021jz300574ugates-presentation/13721437 jpclett-10-1021jz300574u-gatespresentation-120722202638-phpapp02
This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300574u Atomically Resolved Site-Isolated Catalyst on MgO: Mononuclear Osmium Dicarbonyls formed from Os3(CO)12 Abstract: Supported triosmium clusters, formed from Os3(CO)12 on MgO, were treated in helium at 548 K for 2 h, causing fragmentation of the cluster frame and the formation of mononuclear osmium dicarbonyls. The cluster breakup and the resultant fragmented species were characterized by infrared and X-ray absorption spectroscopies, and the fragmented species were imaged by scanning transmission electron microscopy. The spectra identify the surface osmium complexes as Os(CO)2{Osupport}n (n = 3 or 4) (where the braces denote support surface atoms). The images show site-isolated Os atoms in mononuclear osmium species on MgO. The intensity analysis on the images of the MgO(110) face showed that the Os atoms were located atop Mg columns. This information led to a model of the Os(CO)2 on MgO(110), with the distances approximated as those determined by EXAFS spectroscopy, which are an average over the whole MgO surface; the results imply that these complexes were located at Mg vacancies.]]>

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300574u Atomically Resolved Site-Isolated Catalyst on MgO: Mononuclear Osmium Dicarbonyls formed from Os3(CO)12 Abstract: Supported triosmium clusters, formed from Os3(CO)12 on MgO, were treated in helium at 548 K for 2 h, causing fragmentation of the cluster frame and the formation of mononuclear osmium dicarbonyls. The cluster breakup and the resultant fragmented species were characterized by infrared and X-ray absorption spectroscopies, and the fragmented species were imaged by scanning transmission electron microscopy. The spectra identify the surface osmium complexes as Os(CO)2{Osupport}n (n = 3 or 4) (where the braces denote support surface atoms). The images show site-isolated Os atoms in mononuclear osmium species on MgO. The intensity analysis on the images of the MgO(110) face showed that the Os atoms were located atop Mg columns. This information led to a model of the Os(CO)2 on MgO(110), with the distances approximated as those determined by EXAFS spectroscopy, which are an average over the whole MgO surface; the results imply that these complexes were located at Mg vacancies.]]>
Sun, 22 Jul 2012 20:26:36 GMT /slideshow/jpc-lett-101021jz300574ugates-presentation/13721437 jpcoffice@slideshare.net(jpcoffice) Jpc lett 10.1021jz300574u-gates presentation on Atomically Resolved Site-Isolated Catalyst on MgO jpcoffice This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300574u Atomically Resolved Site-Isolated Catalyst on MgO: Mononuclear Osmium Dicarbonyls formed from Os3(CO)12 Abstract: Supported triosmium clusters, formed from Os3(CO)12 on MgO, were treated in helium at 548 K for 2 h, causing fragmentation of the cluster frame and the formation of mononuclear osmium dicarbonyls. The cluster breakup and the resultant fragmented species were characterized by infrared and X-ray absorption spectroscopies, and the fragmented species were imaged by scanning transmission electron microscopy. The spectra identify the surface osmium complexes as Os(CO)2{Osupport}n (n = 3 or 4) (where the braces denote support surface atoms). The images show site-isolated Os atoms in mononuclear osmium species on MgO. The intensity analysis on the images of the MgO(110) face showed that the Os atoms were located atop Mg columns. This information led to a model of the Os(CO)2 on MgO(110), with the distances approximated as those determined by EXAFS spectroscopy, which are an average over the whole MgO surface; the results imply that these complexes were located at Mg vacancies. <img style="border:1px solid #C3E6D8;float:right;" alt="" src="https://cdn.slidesharecdn.com/ss_thumbnails/jpclett-10-1021jz300574u-gatespresentation-120722202638-phpapp02-thumbnail.jpg?width=120&amp;height=120&amp;fit=bounds" /><br> This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300574u Atomically Resolved Site-Isolated Catalyst on MgO: Mononuclear Osmium Dicarbonyls formed from Os3(CO)12 Abstract: Supported triosmium clusters, formed from Os3(CO)12 on MgO, were treated in helium at 548 K for 2 h, causing fragmentation of the cluster frame and the formation of mononuclear osmium dicarbonyls. The cluster breakup and the resultant fragmented species were characterized by infrared and X-ray absorption spectroscopies, and the fragmented species were imaged by scanning transmission electron microscopy. The spectra identify the surface osmium complexes as Os(CO)2{Osupport}n (n = 3 or 4) (where the braces denote support surface atoms). The images show site-isolated Os atoms in mononuclear osmium species on MgO. The intensity analysis on the images of the MgO(110) face showed that the Os atoms were located atop Mg columns. This information led to a model of the Os(CO)2 on MgO(110), with the distances approximated as those determined by EXAFS spectroscopy, which are an average over the whole MgO surface; the results imply that these complexes were located at Mg vacancies.
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