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Physical & Theoretical

Most popular at the top

  • Computational Approaches for the Prediction of pKa Valuesby George C. Shields; Paul G. Seybold

    CRC Press 2013; US$ 194.95

    The pK a of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound?positive ion, negative ion, or neutral species?will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other active... more...

  • Computational Chemistryby Jerzy Leszczynski

    World Scientific Publishing Company 2006; US$ 147.00

    There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied — not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is... more...

  • Computational Methods for Large Molecules and Localized States in Solidsby F. Herman

    Springer US 2012; US$ 119.00

    During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local­ ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological... more...

  • Computational Strategies for Spectroscopyby Vincenzo Barone

    Wiley 2011; US$ 140.00

    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... more...

  • Computer Assistance in the Analysis of High-Resolution NMR Spectraby P. Diehl; H. Kellerhals; E. Lustig

    Springer Berlin Heidelberg 2012; US$ 149.00

    Nuclear magnetic resonance spectroscopy, which has evolved only within the last 20 years, has become one of the very important tools in chemistry and physics. The literature on its theory and application has grown immensely and a comprehensive and adequate treatment ofall branches by one author, or even by several, becomes increasingly difficult. by... more...

  • Control and Prediction of Solid-State of Pharmaceuticalsby Rajni Miglani Bhardwaj

    Springer International Publishing 2016; US$ 179.00

    This thesis investigates a range of experimental and computational approaches for the discovery of solid forms. Furthermore, we gain, as readers, a better understanding of the key factors underpinning solid-structure and diversity. A major part of this thesis highlights experimental work carried out on two structurally very similar compounds. Another... more...

  • Coordination Chemistry of Macrocyclic Compoundsby Gordon Melson

    Springer US 2012; US$ 99.00

    Chemists have been aware of the existence of coordination compounds con­ taining organic macrocyclic ligands since the first part of this century ; however, only during the past few years have they expanded research into the chemistry of these compounds. The expansion was initiated in the early 1960s by the synthesis and characterization of compounds... more...

  • Copper, Silver, Gold & Zinc, Cadmium, Mercury Oxides & Hydroxidesby T. P. Dirkse

    Elsevier Science 2016; US$ 72.95

    Interest in the title compounds has fallen into three phases: initial study of their solution chemistry, study of their role in the electrode reactions of alkaline batteries during and since World War II, and present concern over the mechanisms by which these elements can enter the environment through dissolution processes, sometimes with toxic results.... more...

  • Corrosion Protection of Metals by Intrinsically Conducting Polymersby Pravin P. Deshpande; Dimitra Sazou

    CRC Press 2016; US$ 159.95

    The use of conducting polymers for the anticorrosion protection of metals has attracted great interest during the last 30 years. The design and development of conducting polymers-based coating systems with commercial viability is expected to be advanced by applying nanotechnology and has received substantial attention recently. This book begins with... more...

  • Critical Stability Constantsby Arthur Martell

    Springer US 2012; US$ 99.00

    Over the past fifteen years the Commission on Equilibrium Data of the Analytical Division of the Inter­ national Union of Pure and Applied Chemistry has been sponsoring a noncritical compilation of metal complex formation constants and related equilibrium constants. This work was extensive in scope and resulted in the publication of two large volumes... more...