journal

Faraday Discussions | Page 2

journal
https://read.qxmd.com/read/32100764/tight-binding-calculations-of-the-optical-properties-of-si-nanocrystals-in-a-sio-2-matrix
#21
Mikhail O Nestoklon, Ivan D Avdeev, Alexey V Belolipetskiy, Ilya Sychugov, Federico Pevere, Jan Linnros, Irina N Yassievich
We develop an empirical tight binding approach for the modeling of the electronic states and optical properties of Si nanocrystals embedded in a SiO2 matrix. To simulate the wide band gap SiO2 matrix we use the virtual crystal approximation. The tight-binding parameters of the material with the diamond crystal lattice are fitted to the band structure of β-cristobalite. This model of the SiO2 matrix allows us to reproduce the band structure of real Si nanocrystals embedded in a SiO2 matrix. In this model, we compute the absorption spectra of the system...
February 26, 2020: Faraday Discussions
https://read.qxmd.com/read/31834344/poster-list
#22
(no author information available yet)
No abstract text is available yet for this article.
December 16, 2019: Faraday Discussions
https://read.qxmd.com/read/31796942/zero-point-energy-and-tunnelling-general-discussion
#23
Stuart C Althorpe, Antonios M Alvertis, William Barford, Raz L Benson, Irene Burghardt, Samuele Giannini, Scott Habershon, Sharon Hammes-Schiffer, Sam Hay, Srinivasan Iyengar, Aaron Kelly, Ksenia Komarova, Joseph Lawrence, Yair Litman, Craig Martens, Reinhard J Maurer, Dave Plant, Mariana Rossi, Ken Sakaushi, Addison Schile, Simone Sturniolo, David P Tew, George Trenins, Graham Worth
No abstract text is available yet for this article.
December 4, 2019: Faraday Discussions
https://read.qxmd.com/read/31793613/quantum-coherence-in-complex-environments-general-discussion
#24
Antonios M Alvertis, William Barford, Susannah Bourne Worster, Irene Burghardt, Animesh Datta, Arend Dijkstra, Thomas Fay, Soumya Ghosh, Tobias Grünbaum, Scott Habershon, P J Hore, David Hutchinson, Srinivasan Iyengar, Alex R Jones, Garth Jones, Ksenia Komarova, Joseph Lawrence, Jérémie Léonard, Yair Litman, Jonathan Mannouch, David Manolopoulos, Craig Martens, Manel Mondelo-Martell, David Picconi, Dave Plant, Ken Sakaushi, Maximilian A C Saller, Addison Schile, Gregory D Scholes, Javier Segarra-Martí, Francesco Segatta, Alessandro Troisi, Graham Worth
No abstract text is available yet for this article.
December 3, 2019: Faraday Discussions
https://read.qxmd.com/read/31793976/poster-list
#25
(no author information available yet)
No abstract text is available yet for this article.
December 2, 2019: Faraday Discussions
https://read.qxmd.com/read/31778136/spectroscopic-signatures-of-quantum-effects-general-discussion
#26
Antonios M Alvertis, William Barford, Susannah Bourne Worster, Irene Burghardt, Alex Chin, Animesh Datta, Arend Dijkstra, Thomas Fay, Helen Fielding, Tobias Grünbaum, Scott Habershon, Sharon Hammes-Schiffer, Srinivasan Iyengar, Alex R Jones, Ksenia Komarova, Jérémie Léonard, Yair Litman, David Picconi, Dave Plant, Addison Schile, Gregory D Scholes, Javier Segarra-Martí, Francesco Segatta, Alessandro Troisi, Graham Worth
No abstract text is available yet for this article.
November 28, 2019: Faraday Discussions
https://read.qxmd.com/read/31777883/emerging-opportunities-and-future-directions-general-discussion
#27
Stuart C Althorpe, William Barford, Jochen Blumberger, Callum Bungey, Irene Burghardt, Animesh Datta, Soumya Ghosh, Samuele Giannini, Tobias Grünbaum, Scott Habershon, Sharon Hammes-Schiffer, Sam Hay, Srinivasan Iyengar, Garth Jones, Aaron Kelly, Ksenia Komarova, Joseph Lawrence, Yair Litman, Jonathan Mannouch, David Manolopoulos, Craig Martens, Reinhard J Maurer, Marko Melander, Mariana Rossi, Ken Sakaushi, Maximilian Saller, Addison Schile, Simone Sturniolo, George Trenins, Graham Worth
No abstract text is available yet for this article.
November 28, 2019: Faraday Discussions
https://read.qxmd.com/read/31764927/computational-and-theoretical-approaches-for-mechanistic-understanding-general-discussion
#28
Matthias Bauer, Jamie Cadge, David Davies, Derek J Durand, Odile Eisenstein, Daniel Ess, Natalie Fey, Simone Gallarati, Mike George, Alexander Hamilton, Jeremy Harvey, Ulrich Hintermair, Alison N Hulme, Youichi Ishii, Vidar R Jensen, Guy Lloyd-Jones, Jennifer Love, Jason Lynam, Stuart Macgregor, Todd B Marder, Evert Jan Meijer, Patrick Morgan, Robert H Morris, Joseph Mwansa, Aaron Odom, Robin Perutz, Markus Reiher, Laurel Schafer, John Slattery, Tom Young
No abstract text is available yet for this article.
November 25, 2019: Faraday Discussions
https://read.qxmd.com/read/31755887/physical-methods-for-mechanistic-understanding-general-discussion
#29
Yutaka Aoki, Matthias Bauer, Thomas Braun, Jamie Cadge, David Davies, Derek J Durand, Odile Eisenstein, Daniel Ess, Ian Fairlamb, Natalie Fey, Simone Gallarati, Mike George, Megan Greaves, Meghan Halse, Alexander Hamilton, Jeremy Harvey, Anthony Haynes, Ulrich Hintermair, Alison N Hulme, Youichi Ishii, Martin Jakoobi, Vidar R Jensen, Pierre Kennepohl, Shigeki Kuwata, Aiwen Lei, Guy Lloyd-Jones, Jennifer Love, Kevin Lovelock, Jason Lynam, Stuart Macgregor, Todd B Marder, Evert Jan Meijer, Patrick Morgan, Robert H Morris, Joseph Mwansa, David Nelson, Aaron Odom, Robin Perutz, Markus Reiher, Joseph Renny, Jana Roithová, Laurel Schafer, David Schilter, Samuel Scott, John Slattery, James Walton, Jonathan D Wilden, Chun-Yuen Wong, Tolga Yaman, Tom Young
No abstract text is available yet for this article.
November 22, 2019: Faraday Discussions
https://read.qxmd.com/read/31755882/understanding-unusual-element-element-bond-formation-and-activation-general-discussion
#30
Yutaka Aoki, Thomas Braun, David Davies, Odile Eisenstein, Ian Fairlamb, Natalie Fey, Mike George, Christopher Goult, Alexander Hamilton, Zhiliang Huang, Youichi Ishii, Martin Jakoobi, Shigeki Kuwata, Guy Lloyd-Jones, Jennifer Love, Jason Lynam, Stuart Macgregor, Todd B Marder, Patrick Morgan, Joseph Mwansa, Aaron Odom, Robin Perutz, Markus Reiher, John Slattery, Maria Talavera, Gilian Thomas, Chun-Yuen Wong
No abstract text is available yet for this article.
November 22, 2019: Faraday Discussions
https://read.qxmd.com/read/31754665/mechanistic-insight-into-organic-and-industrial-transformations-general-discussion
#31
Yutaka Aoki, Matthias Bauer, Thomas Braun, Jamie A Cadge, George E Clarke, Derek J Durand, Odile Eisenstein, Simone Gallarati, Megan Greaves, Jeremy Harvey, Anthony Haynes, Ulrich Hintermair, Alison N Hulme, Youichi Ishii, Martin Jakoobi, Vidar R Jensen, Pierre Kennepohl, Shigeki Kuwata, Aiwen Lei, Guy Lloyd-Jones, Jennifer Love, Jason Lynam, Stuart Macgregor, Robert H Morris, David Nelson, Aaron Odom, Robin Perutz, Markus Reiher, Joseph Renny, Jana Roithova, Laurel Schafer, Samuel Scott, Peter W Seavill, John Slattery, Toshiro Takao, James Walton, Jonathan D Wilden, Chun-Yuen Wong, Tom Young
No abstract text is available yet for this article.
November 22, 2019: Faraday Discussions
https://read.qxmd.com/read/31720642/quantum-effects-in-complex-systems-summarizing-remarks
#32
Sharon Hammes-Schiffer
Quantum mechanical phenomena such as coherence, spin dynamics, and tunneling have been observed in biological, electrochemical, polymeric, and many other condensed phase processes. This paper summarizes the diverse contributions to the Faraday Discussion on quantum effects in complex systems. Various processes exhibiting quantum mechanical behavior were examined using advanced spectroscopic and theoretical methods. An emerging theme was the critical importance of feedback between experiment and theory, particularly in the form of experimental testing of theoretical predictions...
November 13, 2019: Faraday Discussions
https://read.qxmd.com/read/31675043/poster-list
#33
(no author information available yet)
No abstract text is available yet for this article.
October 30, 2019: Faraday Discussions
https://read.qxmd.com/read/31313786/engineering-of-spectator-glycocalyx-structures-to-evaluate-molecular-interactions-at-crowded-cellular-boundaries
#34
Daniel J Honigfort, Michelle H Zhang, Stephen Verespy, Kamil Godula
In the mucosal epithelium, the cellular glycocalyx can project tens to hundreds of nanometers into the extracellular space, erecting a physical barrier that provides protective functions, mediates the exchange of nutrients and regulates cellular interactions. Little is understood about how the physical properties of the mucosal glycocalyx influence molecular recognition at the cellular boundary. Here, we report the synthesis of PEG-based glycopolymers with tunable glycan composition, which approximate the extended architecture of mucin glycoproteins, and tether them to the plasma membranes of red blood cells (RBC) to construct an artificial mucin brush-like glycocalyx...
October 30, 2019: Faraday Discussions
https://read.qxmd.com/read/31305856/mimicking-the-endothelial-glycocalyx-through-the-supramolecular-presentation-of-hyaluronan-on-patterned-surfaces
#35
Xinqing Pang, Weiqi Li, Eliane Landwehr, Yichen Yuan, Wen Wang, Helena S Azevedo
The glycocalyx is the immediate pericellular matrix that surrounds many cell types, including endothelial cells (ECs), and is typically composed of glycans (glycosaminoglycans, proteoglycans, and glycoproteins). The endothelial glycocalyx is rich in hyaluronic acid (HA), which plays an important role in the maintenance of vascular integrity, although fundamental questions about the precise molecular regulation mechanisms remain unanswered. Here, we investigate the contribution of HA to the regulation of endothelial function using model surfaces...
October 30, 2019: Faraday Discussions
https://read.qxmd.com/read/31657820/path-integral-methods-for-reaction-rates-in-complex-systems
#36
Joseph E Lawrence, David E Manolopoulos
We shall use this introduction to the Faraday Discussion on quantum effects in complex systems to review the recent progress that has been made in using imaginary time path integral methods to calculate chemical reaction rates. As a result of this progress, it is now routinely possible to calculate accurate rate constants including quantum mechanical zero point energy and tunnelling effects for arbitrarily complex (anharmonic and multi-dimensional) systems. This is true in the adiabatic (Born-Oppenheimer) limit, in the non-adiabatic (Fermi Golden Rule) limit, and everywhere between these two limits in the normal Marcus regime...
October 28, 2019: Faraday Discussions
https://read.qxmd.com/read/31650992/concluding-remarks-for-mechanistic-processes-in-organometallic-chemistry-the-importance-of-a-multidisciplinary-approach
#37
Odile Eisenstein
The Faraday Discussions meeting on Mechanistic Processes in Organometallic Chemistry was a brilliant occasion to assemble chemists from diverse sub-disciplines to discuss the progress and limitations of the study of reaction mechanisms using organometallic systems for stoichiometric or catalytic reactions. It was also highly meaningful that this Discussion was held at the University of York, where the tradition of analysing and understanding chemical events is very strong (as shown in the presentation by Ian Fairlamb)...
October 25, 2019: Faraday Discussions
https://read.qxmd.com/read/31608916/the-effect-of-coordination-of-alkanes-xe-and-co-2-%C3%AE-1-oco-on-changes-in-spin-state-and-reactivity-in-organometallic-chemistry-a-combined-experimental-and-theoretical-study-of-the-photochemistry-of-cpmn-co-3
#38
Xue Wu, Zhen Liu, Thomas S Murphy, Xue Z Sun, Magnus W D Hanson-Heine, Michael Towrie, Jeremy N Harvey, Michael W George
A combined experimental and theoretical study is presented of several ligand addition reactions of the triplet fragment 3CpMn(CO)2 formed upon photolysis of CpMn(CO)3. Experimental data are provided for reactions in n-heptane and perfluoromethylcyclohexane (PFMCH), as well as in PFMCH doped with C2H6, Xe and CO2. In PFMCH we find that the conversion of 3CpMn(CO)2 to 1CpMn(CO)2(PFMCH) is much slower (τ = 18 (±3) ns) than the corresponding reactions in conventional alkanes (τ = 111 (±10) ps). We measure the effect of the coordination ability by doping PFMCH with alkane, Xe and CO2; these doped ligands form the corresponding singlet adducts with significantly variable formation rates...
October 14, 2019: Faraday Discussions
https://read.qxmd.com/read/31596291/first-principles-quantum-simulations-of-exciton-diffusion-on-a-minimal-oligothiophene-chain-at-finite-temperature
#39
Robert Binder, Irene Burghardt
High-dimensional multiconfigurational quantum dynamics simulations are carried out at finite temperature to simulate exciton diffusion on an oligothiophene chain, representative of a segment of the poly(3-hexylthiophene) (P3HT) polymer. The ab initio parametrized site-based Hamiltonian of Binder et al. [Phys. Rev. Lett., 2018, 120, 227401] is employed to model a 20-site system, including intra-ring and inter-ring high-frequency modes as well as torsional modes which undergo thermal fluctuations induced by an explicit harmonic oscillator bath...
October 9, 2019: Faraday Discussions
https://read.qxmd.com/read/31591627/challenges-in-constructing-accurate-methods-for-hydrogen-transfer-reactions-in-large-biological-assemblies-rare-events-sampling-for-mechanistic-discovery-and-tensor-networks-for-quantum-nuclear-effects
#40
Nicole DeGregorio, Srinivasan S Iyengar
We present two methods that address the computational complexities arising in hydrogen transfer reactions in enzyme active sites. To address the challenge of reactive rare events, we begin with an ab initio molecular dynamics adaptation of the Caldeira-Leggett system-bath Hamiltonian and apply this approach to the study of the hydrogen transfer rate-determining step in soybean lipoxygenase-1. Through direct application of this method to compute an ensemble of classical trajectories, we discuss the critical role of isoleucine-839 in modulating the primary hydrogen transfer event in SLO-1...
October 8, 2019: Faraday Discussions
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