Download or read book Computational Spectroscopy of Molecular Dynamics Phenomena in Condensed Phase written by Svetlana Pylaeva and published by . This book was released on 2019* with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopy; AIMD; Hydrogen bond; IDP.

Download or read book Spectroscopy of Condensed Media written by C.H. Wang and published by Elsevier. This book was released on 2012-12-02 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopy of Condensed Media: Dynamics of Molecular Interactions discusses the use of molecular spectroscopy (including nuclear magnetic resonance [NMR] and nonlinear optical spectroscopy) in dynamic processes in condensed molecular systems. The book reviews relationship between transition probability and the time-correlation function of an isotropic electric dipole system, linear-response theory, and light scattering resulting from the translational motion of molecules in fluids. The text describes molecular rotation, theories of angular momentum, nuclear magnetic resonance, and spontaneous and coherent Raman effects. Closely related with the Raman and Brillouin scattering are vibrational dephasing, relaxation processes, and dynamics of phase transition solids. The book highlights the advantages of using NMR and also explains the basic concepts, such as local field, spin temperature, and effective Hamiltonians, that are employed in interpreting NMR experiments. The investigator can use nonlinear optical spectroscopy to study condensed matter. The text also cites two methods in which the investigator can control the time-dependent average Hamiltonian by (1) manipulating the intensity, timing, phase of the pulses, or (2) by sample spinning. The book is intended for advanced graduate students in physical chemistry that will equally benefit both investigators and scientists involved in physics research.

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.

Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure

Download or read book A Computational Approach to Spectroscopy of Molecular Systems written by Andrew Davis Horning and published by . This book was released on 2015 with total page 199 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis describes a series of approaches for modeling spectroscopy of molecular systems in aqueous environments, focusing on proton transfer, water dynamics, and hydrogen bonding interactions. The spectroscopy motivating this work ranges from nuclear to vibrational to electronic, spanning from 106 to 1015Hz. The work in this thesis focuses on connecting these spectroscopic measurements directly to the underlying molecular structure through a variety of computational methods. After a discussion of the properties of hydrogen bonds and strongly hydrogen bonded systems, I present a phenomenological approach for modeling linear and nonlinear infrared spectroscopy in condensed phase chemical systems, focusing on applications to strongly hydrogen bonded complexes. In this I also derive and demonstrate the application of a Langevin-like Brownian oscillator model for the bath in computational spectroscopy, utilizing the language of open quantum systems along with the semiclassical approximation for the linear and nonlinear response functions to numerically calculate nonlinear spectra . With this we can examine phenomena previously difficult with other methods, including non-Gaussian dynamics, correlated motions, highly anharmonic potentials, proton transfer, and complex system-bath relationships. Next I describe a design problem reliant on water dynamics and hydrogen bonding: improving and tuning the water enhancement properties of MRI contrast agents. This work focuses specifically on a new ligand architecture with promising modular, tunable synthetic properties. Motivated by the fundamental equations governing relaxivity enhancement, this work proposes systems for which it is possible to improve and tune the molecular rotational timescale, fast water motion, and coordinating water geometry to overcome fundamental limitations in currently available contrast agents. Lastly, this thesis discusses a method of feature selection that works to identify key molecular variables important in influencing the absorption profiles of fluorescent proteins, utilizing machine learning on spectral clusters built from an ensemble of ground state dynamics trajectories. Using the example of green fluorescent protein, I show that this new feature selection protocol can highlight important interactions in the native structure that can help inform rational design of fluorescent proteins.

Download or read book Computational Approaches to Novel Condensed Matter Systems written by M.P. Das and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the lectures given at the Third Gordon Godfrey International Workshop on Computational Approaches to Novel Condensed Matter Systems which was held at The University of New South Wales July 12-17, 1993. Lecturers from Asia, Australia, Europe and North America gave a total of twenty-nine lectures which were spread over the five days. Unfortunately we were not able to include in this volume the lectures of S. Das Sarma from the University of Maryland on "Non-Equilibrium Growth as a Self-Organised Phenomenon" due to constraints of time. The workshops have been held annually since 1991 in Sydney, each covering a novel research area in condensed matter physics that is of topical interest. Australia has a strong tradition of research in condensed matter physics. The workshops are jointly organised by the School of Physics at the University of New South Wales (Sydney) and the Department of Theoretical Physics, Research School of Physical Sciences and Engineering at the Australian National University (Canberra). The late Gordon God frey was an Associate Professor of Physics at the University of New South Wales. He bequeathed his estate for the promotion and teaching of theoretical physics within the university. The primary purpose of each workshop is to expose post-graduate students in physics to both informal interaction and formal lectures from recognised international leaders in topical research areas. Past experience has demonstrated again and again that to be informed about a new field there is no substitute for personal contact and interaction.

Download or read book Dynamical Spectroscopy of Prototypes in Condensed Phase Chemistry written by and published by . This book was released on 2001 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Significant accomplishments were made under the program of dynamical spectroscopy, aimed at elucidating details of chemical dynamics in condensed media. In fact, there now is a well-defined field of multi-dimensional spectroscopy, entirely aimed at the essence of what we had proposed. In the same natural vain of evolution, we developed the rather powerful technique of Time and Frequency Resolved Coherent Anti Stokes Raman Scattering (TFRCARS), as a tool that goes beyond the interrogation of interactions and molecular dynamics in condensed media. This four-wave mixing scheme, with transform limited detection of evolving coherences, can be regarded as a complete experiment in the creation, manipulation, and interrogation of quantum coherences. As such, it foreshadows useful quantum control, be it for chemical or computational purposes. A significant part of our present effort is aimed at devising and implementing control with shaped pulses to demonstrate computational algorithms in the laboratory. The original inspiration for developing TFRCARS was our aim to manipulate molecular wavepackets in regions where direct pumping could not be achieved, due to the inaccessible Franck-Condon factors. The target of those studies was the detailed dissection of non-adiabatic dynamics in the condensed phase prototype of solvated molecular iodine. While significant progress has been made toward this end, both direct experimentation and theoretical understanding of this process remain somewhat illusive. Highlights of advances made in theory and experiment are given based on some 20 published works that have appeared during this funding period, as a result of partial or total support by the grant.

Download or read book Computational Spectroscopy written by Jörg Grunenberg and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.

Download or read book New Methods in Computational Quantum Mechanics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 812 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

Download or read book Recent Experimental and Computational Advances in Molecular Spectroscopy written by Rui Fausto and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.

Download or read book Computational Strategies for Spectroscopy written by Vincenzo Barone and published by John Wiley & Sons. This book was released on 2011-11-01 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.

Download or read book New Methods in Computational Quantum Mechanics Volume 93 written by Ilya Prigogine and published by Wiley-Interscience. This book was released on 1997-06-02 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. Supplemented with more than 150 illustrations, this volume provides evaluations of a broad range of methods, including: Quantum Monte Carlo methods in chemistry Monte Carlo methods for real-time path integration The Redfield equation in condensed-phase quantum dynamics Multiconfigurational perturbation theory—applications in electronic spectroscopy Electronic structure calculations for molecules containing transition metals And more.

Download or read book Molecular Dynamics And Spectroscopy By Stimulated Emission Pumping written by Hai-lung Dai and published by World Scientific. This book was released on 1995-06-29 with total page 1137 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the first stimulated emission pumping (SEP) experiments more than a decade ago, this technique has proven powerful for studying vibrationally excited molecules. SEP is now widely used by increasing numbers of research groups to investigate fundamental problems in spectroscopy, intramolecular dynamics, intermolecular interactions, and even reactions. SEP provides rotationally pre-selected spectra of vibrationally highly excited molecules undergoing large amplitude motions. A unique feature of SEP is the ability to access systematically a wide variety of extreme excitations localized in various parts of a molecule, and to prepare populations in specific, high vibrational levels. SEP has made it possible to ask and answer specific questions about intramolecular vibrational redistribution and the role of vibrational excitation in chemical reactions.

Download or read book Reviews in Computational Chemistry Volume 28 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2015-04-27 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces

Download or read book Quantum Simulations Of Condensed Matter Phenomena International Workshop written by James E Gubernatis and published by World Scientific. This book was released on 1989-12-01 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this workshop is to present and exchange information on rapidly growing areas in physics and chemistry where quantum simulation techniques are being developed and applied to the study of a variety of condensed matter phenomena. These techniques include, but are not limited to zero and finite temperature many-electron Monte Carlo methods, quantum spin systems techniques, variational and Green's function Monte Carlo methods, exact diagonalization studies of small clusters, and studies of real-time quantum dynamics by path-integral and related approaches.

Download or read book Spectroscopic Techniques for Polymer Characterization written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2022-03-14 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: An insightful exploration of cutting-edge spectroscopic techniques in polymer characterization In Spectroscopic Techniques for Polymer Characterization: Methods, Instrumentation, Applications, a team of distinguished chemists delivers a comprehensive exploration of the vast potential of spectroscopic characterization techniques in polymer research. The book offers a concise outline of the principles, advantages, instrumentation, experimental techniques, and noteworthy applications of cutting-edge spectroscopy. Covering a wide range of polymers, from nylon to complex polymeric nanocomposites, the author presents recent developments in polymer science to polymer, analytical, and material chemists, assisting them in keeping track of the progress in modern spectroscopy. Spectroscopic Techniques for Polymer Characterization contains contributions from pioneers in modern spectroscopic techniques from around the world. The included materials bridge the gap between spectroscopists, polymer scientists, and engineers in academia and industry. The book also offers: A thorough introduction to the progress in spectroscopic techniques, including polymer spectroscopy and near-infrared spectroscopy Comprehensive explorations of topical polymers studied by spectroscopy, including polymer thin films, fluoropolymers, polymer solutions, conductive polymers Practical discussions of infrared imaging, near-infrared imaging, two-dimensional correlation spectroscopy, and far-ultraviolet spectroscopy In-depth examinations of spectroscopic studies of weak hydrogen bonding in polymers Spectroscopic Techniques for Polymer Characterization: Methods, Instrumentation, Applications is a must-read reference for polymer, analytical, and physical chemists, as well as materials scientists and spectroscopists seeking a one-stop resource for polymer characterization using spectroscopic analyses.

Download or read book Predicting Vibrational Spectra of Condensed Phase Systems written by Martin Brehm and published by . This book was released on 2023* with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational spectroscopy; analytical chemistry; condensed phase; molecular dynamics; computer simulations; infrared spectroscopy; Raman spectroscopy.