The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientif...

First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchne...

Embark on a journey through loss, discovery, heartache, and possibility in this powerful collection featuring the work of eight talented Canadian authors as they explore the complexities of life, love, aging, and mortality.Set against the backdrop of the vast question — WILL THERE BE A SUNSET? — each story will leave a lasting impression, with vivid imagery and compelling characters that will linger long after you’ve finished the last page.

Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed.Starting with the recent development ...

Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore’s Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with ...

Modern Methods for Theoretical Physical Chemistry of Biopolymers provides an interesting selection of contributions from an international team of researchers in theoretical chemistry. This book is extremely useful for tackling the complicated scientific problems connected with biopolymers' physics and chemistry. The applications of both the classical molecular-mechanical and molecular-dynamical methods and the quantum chemical methods needed for bridging the gap to structural and dynamical...

This 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.

Covering the gap between basic textbooks and over-specialized scientific publications, this is the first reference available to describe this interdisciplinary topic for PhD students and scientists starting in the field.The result is an introductory description providing suitable practical examples of the basic methods used to study tautomeric processes, as well as the theories describing the tautomerism and proton transfer phenomena. It also includes different spectroscopic method...

The properties and nature of water clusters studied with novel spectroscopic approaches are presented in this thesis. Following a general introduction on the chemistry of water and water clusters, detailed descriptions of the experiments and analyses are given. All the experimental results, including first size-selective spectra of large clusters consisting of 200 water molecules, are presented with corresponding analyses. Hitherto unidentified hydrogen bond network structures, dynamics, a...

This overview compiles the on-going research in Europe to enlarge and deepen the understanding of the reaction mechanisms and pathways associated with the combustion of an increased range of fuels. Focus is given to the formation of a large number of hazardous minor pollutants and the inability of current combustion models to predict the formation of minor products such as alkenes, dienes, aromatics, aldehydes and soot nano-particles which have a deleterious impact on both the environment ...

This volume describes the application of fluorescence spectroscopy in polymer research. The first chapters outline the basic principles of the conformational and dynamic behavior of polymers and review the problems of polymer self-assembly. Subsequent chapters introduce the theoretical principles of advanced fluorescence methods and typical examples of their application in polymer science. The book closes with several reviews of various fluorescence applications for studying specific aspec...

D. Stalke, U. Flierler: More than Just Distances from Electron Density Studies.-A.O. Madsen: Modeling and Analysis of Hydrogen Atoms.-B.B. Iversen/J. Overgaard: Charge Density Methods in Hydrogen Bond Studies.-U. Flierler, D. Stalke: Some Main Group Chemical Perceptions in the Light of Experimental Charge Density Investigations.-D. Leusser: Electronic Structure and Chemical Properties of Lithium Organics Seen Through the Glasses of Charge Density.-L....