Listing 1 - 9 of 9 |
Sort by
|
Choose an application
Chemistry --- Mathematics. --- Data processing. --- Computer simulation.
Choose an application
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained
Materials science --- Chemistry --- Computer simulation. --- Material science --- Physical sciences --- Mathematical models. --- Materials science - Computer simulation. --- Chemistry - Computer simulation.
Choose an application
This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists. The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structu
Molecular biology --- Computer architecture. Operating systems --- Molecular biochemistry --- Molecular biophysics --- Biochemistry --- Biophysics --- Biomolecules --- Systems biology --- Mathematics. --- Computer simulation.
Choose an application
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained
Materials science --- Mathematical models. --- Computer simulation. --- Chemistry
Choose an application
This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists. The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structu
Molecular biology --- Computer architecture. Operating systems --- Mathematics. --- Computer simulation.
Choose an application
The editors of this volume have compiled an important book that is a useful vehicle for important computational research - in the development of theoretical methodologies and their practical applications. Themes include new methodologies, state-of-the-art computational algorithms and hardware as well as new applications. This volume, Practical Aspects of Computational Chemistry IV, is part of a continuous effort by the editors to document recent progress made by eminent researchers. Most of these chapters have been collected from invited speakers from the annual international meeting: “Current Trends in Computational Chemistry” organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent Theoretical/Computational Chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Certainly, it is not possible to cover all topics related to the Computational Chemistry in a single volume but we hope that the recent contributions in the latest volume of this collection adequately highlight this important scientific area.
Chemistry. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Materials --- Thin films. --- Theoretical and Computational Chemistry. --- Surfaces and Interfaces, Thin Films. --- Physical Chemistry. --- Surfaces. --- Chemistry, Physical and theoretical --- Data processing. --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry --- Surfaces (Physics). --- Chemistry, Physical organic. --- Chemistry, Physical organic --- Chemistry, Organic --- Physics --- Surface chemistry --- Surfaces (Technology) --- Physical sciences --- Materials—Surfaces. --- Films, Thin --- Solid film --- Solid state electronics --- Solids --- Coatings --- Thick films
Choose an application
The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials – biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in biologically significant reactions is revealed, as well as the relationship between molecular structure and function of various classes of biomolecules. Part five features new bonus material devoted to Chemoinformatics. This area is vital for many applications of computational methods. The section includes a discussion of basic ideas such as molecular structure, molecular descriptors and chemical similarity. Additionally, QSAR techniques and screening methods are covered. Also, available open source chemoinformatics software is presented and discussed.
Chemistry. --- Chemistry, Physical and theoretical. --- Bioinformatics. --- Computational biology. --- Mathematical physics. --- Nanotechnology. --- Theoretical and Computational Chemistry. --- Computational Biology/Bioinformatics. --- Mathematical Applications in the Physical Sciences. --- Computer Appl. in Life Sciences. --- Molecular technology --- Nanoscale technology --- Physical mathematics --- Physics --- Bio-informatics --- Biological informatics --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Mathematics --- Biology --- Data processing. --- High technology --- Information science --- Computational biology --- Systems biology --- Physical sciences --- Data processing --- Chemistry
Choose an application
This volume presents a comprehensive overview of theoretical and experimental data on Ultraviolet radiation and low energy electron induced phenomena in nucleic acid fragments. The elucidation of possible mechanisms of these events is important for all living species and hence the technical challenges involved in the exploration of these processes are discussed. This volume will be of particular interest for those involved in understanding the photophysical and photochemical properties of nucleic acid bases, base assemblies, and also model systems related to nucleic acids. The chapter contributions assembled in Radiation Induced Molecular Phenomena in Nucleic Acids are written by theoreticians and experimentalists of international distinction. Radiation Induced Molecular Phenomena in Nucleic Acids will be a useful reference to advanced undergraduates, postgraduates, academics, and researchers in computational chemistry and physics, physical chemistry, biochemistry, photochemistry, biophysics, molecular biology, materials science, and those engaged in nucleic acid research.
Nucleic acids --- Photochemistry. --- Analysis.
Choose an application
This book offers a comprehensive account of energetic materials, including their synthesis, computational modeling, applications, associated degradation mechanisms, environmental consequences and fate and transport. This multi-author contributed volume describes how armed forces around the world are moving their attention from legacy explosive compounds, which are heat and shock sensitive (thus posing greater challenges in terms of handling and storage), to the insensitive munitions compounds/formulations such as insensitive munitions explosive (IMX) and the Picatinny Arsenal Explosive (PAX) series of compounds. The description of energetic materials focuses on explosives, pyrotechnic compositions, and propellants. The contributors go on to explain how modern generation energetic compounds must be insensitive to shock and heat but at the same time yield more energy upon explosion. Nanoinspired and/or co-crystallized energetic materials offer another route to generate next-generation energetic materials, and this authoritative book bridges a large gap in the literature by providing a comprehensive analysis of these compounds. Additionally, it includes a valuable overview of energetic materials, a detailed discussion of recent advances on future energetic compounds, nanotechnology in energetic materials, environmental contamination and toxicity, assessment of munitions lethality, the application quantitative structure–activity relationship (QSAR) in design of energetics and the fate and transport of munition compounds in the environment.
Chemistry. --- Chemistry, Physical and theoretical. --- System safety. --- Environmental monitoring. --- Materials science. --- Theoretical and Computational Chemistry. --- Characterization and Evaluation of Materials. --- Security Science and Technology. --- Monitoring/Environmental Analysis. --- Material science --- Biomonitoring (Ecology) --- Ecological monitoring --- Environmental quality --- Monitoring, Environmental --- Safety, System --- Safety of systems --- Systems safety --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Measurement --- Monitoring --- Explosives. --- Chemical processes. --- Explosive chemicals --- Chemistry, Technical --- Blasting --- Processes, Chemical --- Chemical engineering --- Chemical reactions --- Manufacturing processes --- Surfaces (Physics). --- Physics --- Surface chemistry --- Surfaces (Technology) --- Physical sciences --- Applied ecology --- Environmental engineering --- Pollution --- Accidents --- Industrial safety --- Systems engineering --- Chemistry --- Prevention
Listing 1 - 9 of 9 |
Sort by
|