Molecular Dynamics of Gas Phase Hydrogen-bonded Complexes
Author: Billy Alan Wofford
Publisher:
Published: 1987
Total Pages: 114
ISBN-13:
DOWNLOAD EBOOKPosts
Structure and Dynamics of Weakly Bound Molecular Complexes
Author: Alfons Weber
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 623
ISBN-13: 9400939698
DOWNLOAD EBOOKThe study of weakly bound molecular complexes has in recent years brought this field of investigation to the forefront of physical and chemical research. The scope of the subject is wide and different terminology and nomenclature is current among the various subspecialties. Thus, the term "metal cluster" often connotes to the organic chemist a metal-organic compound, while the physicist will more likely think of groups of metal atoms held together by weak interatomic forces. Aggregates, clusters, complexes, van der Waals molecules, hydrogen-bonded molecules, etc. are terms currently in use, sometimes interchangeably while other times with well defined and mutually exclusive meanings. The subjects of this volume are the free, isolated vim der Waals and hydrogen-bonded molecules. Owing to the present state of experimental knowledge these are mostly dimers, i. e. , entities formed by two strongly bound molecules, an atom and a molecule, or two atoms held together by the weak hydrogen-bonding, or the still weaker van der Waals forces. Weakly bound complexes formed of more than two strongly bound sub-units, i. e. , trimers, tetramers, etc. , are now coming within reachof experimental observation and several papers in this book deal with them. The study of van der Waals and hydrogen-bonded interactions has been pursued for several decades. Most of these ,investigations have, however, dealt with systems in the condensed phase in which bulk effects are commingled with and therefore mask the weak binary interactions.
Quantum Modeling of Complex Molecular Systems
Author: Jean-Louis Rivail
Publisher: Springer
Published: 2015-10-13
Total Pages: 524
ISBN-13: 3319216260
DOWNLOAD EBOOKThis multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
Hydrogen Bond Research
Author: Peter Schuster
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 120
ISBN-13: 3709164192
DOWNLOAD EBOOKSeven review articles and original papers provide a representative overview of the research work done in hydrogen bond research at Austrian universities. The topics covered by the contributions are: state-of-the-art of understanding hydrogen bonding in biopolymers; recent NMR techniques for studying hydrogen bonding in aqueous solutions; intramolecular hydrogen bonding and proton transfer in a class of Mannich bases derived from substituted phenols and naphthols; competition between intramolecular hydrogen bonds in ortho-disubstituted phenols; molecular dynamic simulations on proton transfer in 5,8-dihydroxynaphthoquinone and in the formic acid dimer; accurate calculations of the intermolecular interactions in cyanoacetylen dimers; correlation between OH...O bond distances and OH stretching frequencies as derived from structural and spectroscopic data of minerals.
Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase
Author: Thomas Elsaesser
Publisher: Springer Science & Business Media
Published: 2013-03-14
Total Pages: 193
ISBN-13: 9401700591
DOWNLOAD EBOOKHydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems. The elementary dynamics of hydrogen bonds and related proton transfer reactions, both occurring in the ultra fast time domain between 10-14 and 10-11s, form a research topic of high current interest. In this book addressing scientists and graduate students in physics, chemistry and biology, the ultra fast dynamics of hydrogen bonds and proton transfer in the condensed phase are reviewed by leading scientists, documenting the state of the art in this exciting field from the viewpoint of theory and experiment. The nonequilibrium behavior of hydrogen-bonded liquids and intramolecular hydrogen bonds as well as photo induced hydrogen and proton transfer are covered in 7 chapters, making reference to the most recent literature.
Advances in Molecular Vibrations and Collision Dynamics
Author:
Publisher: Elsevier
Published: 1998-09-25
Total Pages: 473
ISBN-13: 0080560792
DOWNLOAD EBOOKThis volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, reflecting the ubiquity and importance of hydrogen-bonded networks. The final chapter provides the microscopic theory of the dynamics and spectroscopy of doped helium cluster, highly quantum systems whose unusual properties have been studied extensively in the past couple of years.
Spectroscopy and Computation of Hydrogen-BondedSystems
Author: Marek J. Wójcik
Publisher: John Wiley & Sons
Published: 2023-03-27
Total Pages: 548
ISBN-13: 3527349723
DOWNLOAD EBOOKComprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include: Quantum-mechanical treatments of tunneling-mediated pathways in enzyme catalysis and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.
Jet Spectroscopy and Molecular Dynamics
Author: J.M. Hollas
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 447
ISBN-13: 9401113149
DOWNLOAD EBOOKRecent years have seen an explosion in the volume of work carried out using supersonic jets of molecules following the discovery that the technique could provide information on structure and dynamics of a very high quality otherwise impossible to obtain. Written and edited by a first class team of authors, acknowledged world leaders in their subjects, this book describes applications in detail along with analysis of data recorded and background theory. Physical chemists and chemical physicists will find this unique book an essential concentrated source of information and reference.
Kinetics and Dynamics
Author: Piotr Paneth
Publisher: Springer Science & Business Media
Published: 2010-08-03
Total Pages: 538
ISBN-13: 9048130344
DOWNLOAD EBOOK"Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA. This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today’s science.
Complex Hydrogen Bonded Liquids with Different Philicities from Molecular Dynamics Simulations [kumulative Dissertation]
Author: Tobias Watermann
Publisher:
Published: 2020*
Total Pages: 0
ISBN-13:
DOWNLOAD EBOOKDensity functional theory; force fields, molecular dynamics; hydrogen bonding; NMR; polyphilic molecules.
