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Computational chemistry : reviews of current trends
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ISBN: 9789812567420 9810225725 9789810225728 9810228430 9789810228439 9810240007 9789810240004 9810243065 9789810243067 9812387021 9789812387028 9812560971 9789812560971 9812567429 9810237529 9789810237523 Year: 1996 Publisher: Singapore : World scientific,

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Computational materials science
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ISBN: 0444513000 9786611048716 1281048712 0080529631 9780444513007 9780080529639 Year: 2004 Publisher: Boston ; Amsterdam : Elsevier,

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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

Computational molecular biology
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ISBN: 9780444500304 0444500308 9780080529646 008052964X 1281071005 9781281071002 9786611071004 6611071008 Year: 1999 Publisher: Amsterdam New York Elsevier

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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

Computational materials science
Author:
ISBN: 9780444513007 0444513000 9780080529639 0080529631 1281048712 9786611048716 Year: 2004 Publisher: Boston ; Amsterdam : Elsevier,

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Abstract

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

Computational molecular biology
Author:
ISBN: 9780444500304 0444500308 9780080529646 008052964X 1281071005 9781281071002 9786611071004 6611071008 Year: 1999 Publisher: Amsterdam ; New York : Elsevier,

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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


Book
Practical Aspects of Computational Chemistry IV
Authors: ---
ISBN: 1489976973 148997699X Year: 2016 Publisher: New York, NY : Springer US : Imprint: Springer,

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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.


Book
Handbook of computational chemistry
Authors: ---
ISBN: 3319272829 3319272810 Year: 2017 Publisher: Cham, Switzerland : Springer,

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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.

Radiation induced molecular phenomena in nucleic acids : a comprehensive theoretical and experimental analysis
Authors: ---
ISBN: 9781402081835 9781402081842 1402081839 Year: 2008 Publisher: [Dordrecht] : Springer,

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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.


Book
Energetic Materials : From Cradle to Grave
Authors: --- --- --- ---
ISBN: 3319592084 3319592068 Year: 2017 Publisher: Cham : Springer International Publishing : Imprint: Springer,

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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.

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