Download or read book The Development and Application of a Trajectory Surface Hopping Model for the Study of Intramolecular Hole and Electron Transfer in Donor bridge acceptor Systems written by Garth Andrew Jones and published by . This book was released on 2001 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2007 with total page 924 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Donor bridge acceptor Systems with Varying Bridge Units for the Investigation of Intramolecular and Intermolecular Electron Transfer Processes written by Conrad Kaiser and published by . This book was released on 2014 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electron Transfer in Donor Bridge acceptor Systems written by Mattijs Koeberg and published by . This book was released on 2001 with total page 119 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Intermolecular Electron Transfer in Solid and Liquid Systems of Randomly Distributed Donors and Acceptors written by Robert C. Dorfman and published by . This book was released on 1992 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Influence of Bridge Structures on the Electron Transfer in Donor acceptor Systems written by Mikael Winters and published by . This book was released on 2007 with total page 74 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Surface Hopping Model for Near Resonant Electronic Energy Transfer written by Jeffrey I. Steinfeld and published by . This book was released on 1980 with total page 32 pages. Available in PDF, EPUB and Kindle. Book excerpt: A surface-hopping model was developed to account for the large near-resonant electronic energy transfer cross sections in systems such as NF-Bi and O2-I, in which the dipole-dipole mechanism is formally forbidden. Multiple surface crossings are predicted to occur in NF-Bi at distances of approximately 8 A, because of long-range (R to the -5th power) dipole-induced dipole terms in the potential. This corresponds well with the measured transfer cross section of approximately 200 sq A. These terms are absent in O2-I, so that the leading term is the London dispersion interaction with an R dependence of R to the -6th power. The predicted crossing distance is approximately 3.5 A, in agreement with the smaller transfer cross section for this system. A Landau-Zener crossing probability is used to predict the temperature dependence of the thermally averaged cross section Q(T) for the I-atom laser pumping reaction. Requirements for a more accurate calculation are discussed.
Download or read book Energy and Electron Transfer in Porphyrin based Donor bridge acceptor Systems written by Kristine Kilså and published by . This book was released on 2000 with total page 84 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ab Initio Calculations of Intramolecular Exciton Transfer with Reduced Modes in Donor bridge acceptor Species written by Xunmo Yang and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: We present a new, fully ab initio approach for computing intramolecular charge and energy transfer rates. Using a time-convolutionless master-equation approach, parameterized with couplings obtained from an accurate quantum-chemical approach, we benchmark the approach against experimental results and predictions from Marcus theory for triplet energy transfer for a series of donor-bridge-acceptor systems. An important component of our analysis is the use of a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition. Using an iterative Lanczos method, we concentrate the coupling between the electronic and nuclear degrees of freedom into a small number of reduced harmonic modes. We find that using only a single reduced mode--termed the "primary mode" or "Lanczos modes", one obtains an accurate evaluation of the golden-rule rate constant and insight into the nuclear motions responsible for coupling the initial and final electronic states. In particular, the irreducible representation of the primary mode reveals hidden details of the dynamics. For the cases considered here, the primary modes belong to totally symmetric irreducible representations of the donor and acceptor moieties. Upon investigating the molecular geometry changes following the transition, we propose that the electronic transition process can be broken into two steps, in the agreement of Born-Oppenheimer approximation: a fast excitation transfer occurs, facilitated by the "primary Lanczos mode" (PLM), followed by slow nuclear relaxation on the final electronic diabatic surface. We apply the method to a larger, "star" molecule, that has been experimentally shown that its exciton transfer pathway can be radically modified by mode-specific infrared excitation of its vibrational mode. The primary mode and rate constants we obtain generally agree with the experiments.
Download or read book Photoinduces electron transfer in donor acceptor systems with redox active bridges written by and published by . This book was released on 1997 with total page 181 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book On the Mechanism of Photoinduced Electron Transfer in Bridged Donor acceptor Systems written by Till von Feilitzsch and published by . This book was released on 2004 with total page 108 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Tuning of Energy and Electron Transfer Rates in Donor Bridge Acceptor Systems written by Karin Pettersson and published by . This book was released on 2007 with total page 78 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Aromatic Donor acceptor Interactions written by Valerie Jean Bradford and published by . This book was released on 2008 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: Aromatic donor-acceptor interactions have been utilized by the Iverson group in the development of abiotic molecules, called aedamers, that achieve new folding motifs, intermolecular association in heteroduplexes, and new material properties. These molecules exploit the interaction between the electron-rich 1,5-dialkoxynapthalene (DAN) and electron-deficient 1,4,5,8-naphthalenetetracarboxylic diimide (NDI) units in a face-centered stacking geometry in aqueous solution. This dissertation describes the use of DAN-NDI interactions in the realm of peptides and proteins to expand the scope for applications of this interaction. This work specifically focuses on three areas of aromatic donor-acceptor interactions: achieving protein behavior with abiotic molecules, introducing the interaction into natural peptides, and utilizing the interaction in the intermolecular association of an abiotic molecule and a natural peptide. Chapter 2 refines the model of aggregation of an amphiphilic aedamer, which forms a hydrogel upon heating. The aedamer behaves similarly to proteins called amlyoids, which form fibrils and plaques in vivo which have been implicated in a variety of diseases, including Alzheimer's. Chapter 3 describes the synthesis of [alpha]-amino acids with DAN- and NDI-containing side chains. These amino acids can be used in a peptide model of [beta]-hairpin secondary structure. The model system can determine whether aromatic donor-acceptor interactions are useful in stabilizing peptide and protein structure. Chapter 4 describes the study of the Anchored Periplasmic Expression System (APEx) for use in screening random peptide libraries. A random peptide library is used to determine the sequence of a natural peptide, potentially containing electron-rich aromatic residues, which could bind an NDI oligomer with high affinity for use as a protein expression tag. Chapter 5 describes work toward the use of cyclic NDI bisintercalators for binding both the major and minor grooves of a specific sequence of DNA simultaneously, in addition to the use of cyclic NDI and DAN molecules for the further study of NDI-DAN interactions in abiotic intermolecular assembiles. Overall, this work has advanced the application of aromatic donor-acceptor interactions in peptides and should serve as a foundation for the future study of this interaction in protein folding and behavior in biological systems.
Download or read book Inter and Intramolecular Electron Transfer Between Closely Associated Donors and Acceptors written by Mohammad Saied Farahat and published by . This book was released on 1993 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Charge and Energy Transfer Dynamics in Molecular Systems written by Volkhard May and published by John Wiley & Sons. This book was released on 2011-04-27 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.
Download or read book Dynamics of Molecular Collisions written by W. Miller and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: Activity in any theoretical area is usually stimulated by new experimental techniques and the resulting opportunity of measuring phenomena that were previously inaccessible. Such has been the case in the area under consideration he re beginning about fifteen years aga when the possibility of studying chemical reactions in crossed molecular beams captured the imagination of physical chemists, for one could imagine investigating chemical kinetics at the same level of molecular detail that had previously been possible only in spectroscopic investigations of molecular stucture. This created an interest among chemists in scattering theory, the molecular level description of a bimolecular collision process. Many other new and also powerful experimental techniques have evolved to supplement the molecular be am method, and the resulting wealth of new information about chemical dynamics has generated the present intense activity in molecular collision theory. During the early years when chemists were first becoming acquainted with scattering theory, it was mainly a matter of reading the physics literature because scattering experiments have long been the staple of that field. It was natural to apply the approximations and models that had been developed for nuclear and elementary particle physics, and although some of them were useful in describing molecular collision phenomena, many were not.
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
