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  • 1
    Online Resource
    Online Resource
    Computational chemistry : reviews of current trends (2005)
    Singapore [u.a.] : World Scientific | Birmingham, AL, USA : EBSCO Industries, Inc.
    Details
    UID:
    (DE-603)420254862
    Format: 1 Online-Ressource (1 volume) , Illustrations
    ISBN: 9812701303 , 9789812701305 , 1281897043 , 9781281897046
    Content: Vast progress in the area of computational chemistry has been achieved in the last decade. 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. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods appl.
    Note: Includes bibliographical references and indexes
    Additional Edition: 9812560971
    Language: English
    Library Location Call Number Volume/Issue/Year Availability
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    Online Resource
    HeBIS
  • 2
    Online Resource
    Online Resource
    Computational chemistry : reviews of current trends (2003)
    Singapore : World Scientific | Birmingham, AL, USA : EBSCO Industries, Inc.
    Details
    UID:
    (DE-603)420272372
    Format: 1 Online-Ressource (ix, 350 pages) , Illustrations
    ISBN: 9812564365 , 9789812564368 , 9789812387028 , 9812387021 , 1281876763 , 9781281876768
    Content: Chapter 1 of this volume provides an overview of the theoretical andnumerical aspects in the development of the polarizable continuummodel (PCM). Chapter 2 demonstrates a multiplicative scheme used toestimate the properties of two- and three-dimensional clusters from the properties of their one-dimensional components.
    Note: Includes bibliographical references
    Language: English
    Library Location Call Number Volume/Issue/Year Availability
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    Online Resource
    HeBIS
  • 3
    Online Resource
    Online Resource
    Computational molecular biology (1999)
    Amsterdam ; : Elsevier
    Details
    UID:
    (DE-627)1748867407
    Format: xv, 645 p. , ill.
    Edition: 1st ed.
    ISBN: 9780080529646
    Series Statement: Theoretical and computational chemistry 8
    Note: Includes bibliographical references and index
    Additional Edition: 9780444500304
    Language: English
    URL: lizenzpflichtig
    Library Location Call Number Volume/Issue/Year Availability
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    Online Resource
    GBV
  • 4
    Book
    Book
    Handbook of computational chemistry; 1 (2017)
    Show associated volumes
    Details
    UID:
    (DE-605)HT019814786
    Format: xxvi, 979 Seiten , Illustrationen
    Edition: Second edition
    Note: with 588 figures and 123 tables
    Language: English
    URL: Inhaltsverzeichnis
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    Book
    HBZ
  • 5
    Book
    Book
    Handbook of computational chemistry; 2 (2017)
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    Details
    UID:
    (DE-605)HT019815306
    Format: xxvi Seiten, Seiten 983-1994 , Illustrationen
    Edition: Second edition
    Note: with 588 figures and 123 tables
    Language: English
    URL: Inhaltsverzeichnis
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    Book
    HBZ
  • 6
    Online Resource
    Online Resource
    Computational chemistry : reviews of current trends; Volume 6 (2001)
    Singapore : World Scientific
    Details
    UID:
    (DE-627)1655990837
    Format: Online Ressource (vii, 268 p.) , ill.
    Edition: Online-Ausg.
    ISBN: 9789812799937 , 9812799931
    Series Statement: Computational chemistry v. 6
    Content: 1. Relativistic multireference Moller-Plesset perturbation theory / Yasuyuki Ishikawa and Marius Jonas Vilkas -- 2. 15 years of Car-Parrinello simulations in physics, chemistry and biology / Ursula Rothlisberger -- 3. Methods of combined quantum/classical (QM/MM) modeling for large organometallic and metallobiochemical systems / Isaac B. Bersuker -- 4. A review of ab initio calculations on proton transfer in zeolites / Marcel Allavena and David White -- 5. Ionic clusters with weakly interacting components-magic numbers rationalized by the shell structure / Szczepan Roszak and Jerzy Leszczynski -- 6. Turning point quantization and scalet-wavelet analysis / Carlos R. Handy.
    Content: There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences. Recent developments in nanotechnology allow us to detect a layer of single atoms. Researchers are able not only to image but also to manipulate molecules and atoms. It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers. That is the aim of this volume - it provides up-to-date reviews which cover representative areas of computational chemistry. In Chapter 1, Y. Ishikawa and M.J. Vilkas provide a review of multireference Moller-Plesset (MR-MP) perturbation theory. Fifteen years ago Roberto Car of Princeton University and Michele Parrinello of Max Planck Institute introduced a method that revolutionized electronic structure calculations for molecules, liquids and solids. Ursula Rothlisberger, a former member of Parrinello's group, reviews the formation of the method in its most common implementations in Chapter 2. In the third chapter, Isaac B. Bersuker describes the general theory of the combined quantum mechanics-molecular mechanics (QM/MM) approach. In Chapter 4, Marcel Allavena and David White present a review of applications of computational chemistry to proton transfer, the primary process for acid-base chemistry on zeolites. Chapter 5 is a review by S. Roszak and J. Leszczynski of recent data on the clusters formed from the charged ion and weakly interacting ligands. The last chapter, contributed by Carlos R. Handy, is devoted to recent developments in the incorporation of continuous wavelet transform analysis into quantum operator theory
    Note: Includes bibliographical references and index. - Description based on print version record
    Additional Edition: 9789810246600
    Additional Edition: 9810246609
    Additional Edition: Erscheint auch als Druck-Ausgabe Computational chemistry Singapore ; Hong Kong : World Scientific, ©2001
    Language: English
    Keywords: Electronic books ; Electronic books
    URL: lizenzpflichtig
    Library Location Call Number Volume/Issue/Year Availability
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    Online Resource
    BSZ
  • 7
    Online Resource
    Online Resource
    Computational chemistry : reviews of current trends; Volume 8 (2003)
    Singapore : World Scientific
    Details
    UID:
    (DE-627)1656734419
    Format: Online Ressource (ix, 350 p.) , ill.
    Edition: Online-Ausg.
    ISBN: 9812564365 , 9789812564368 , 9789812387028 , 9812387021 , 1281876763 , 9781281876768
    Content: Chapter 1 of this volume provides an overview of the theoretical andnumerical aspects in the development of the polarizable continuummodel (PCM). Chapter 2 demonstrates a multiplicative scheme used toestimate the properties of two- and three-dimensional clusters from the properties of their one-dimensional components
    Note: Includes bibliographical references. - Description based on print version record
    Additional Edition: 9789812387028
    Additional Edition: 9812387021
    Additional Edition: 1281876763
    Additional Edition: 9781281876768
    Additional Edition: 9786611876760
    Additional Edition: 6611876766
    Additional Edition: 9812387021
    Additional Edition: 9812387021
    Additional Edition: 9789812387028
    Additional Edition: Available in another form 9812387021
    Additional Edition: Available in another form 9789812387028
    Language: English
    Keywords: Electronic books ; Electronic books
    URL: lizenzpflichtig
    Library Location Call Number Volume/Issue/Year Availability
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    Online Resource
    BSZ
  • 8
    Online Resource
    Online Resource
    Computational chemistry : reviews of current trends; Vol. 9 (2005)
    Singapore : World Scientific
    Details
    UID:
    (DE-627)802170625
    Format: Online Ressource (1 v.) , ill.
    Edition: Online-Ausg.
    ISBN: 1281897043 , 9781281897046 , 9812701303 , 9789812701305
    Content: Vast progress in the area of computational chemistry has been achieved in the last decade. 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. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods appl
    Note: Includes bibliographical references and indexes. - Description based on print version record , Molecular electronics with gaussian98/03Molecular dynamics simulations of single molecule 47 atomic force microscope experiments -- Molecular dynamics simulations of a molecular 85 electronics device: The nanoCell -- Computation of excited state potential energy surfaces 121 via linear response theories based on state specific multi-reference coupled electron-pair approximation like methods -- Modelling of Anisotropic exchange coupling in 153 rare-earth-transition-metal pairs: applications to Yb3+-Mn2+ and Yb3+-Cr3+ halide clusters and implications to the light up-conversion -- Is a Dihydrogen bond a unique phenomenon?
    Additional Edition: 1281897043
    Additional Edition: 9812560971
    Additional Edition: 9781281897046
    Additional Edition: Print version Computational chemistry. Vol. 9
    Language: English
    Keywords: Electronic books ; Electronic books
    URL: lizenzpflichtig
    Library Location Call Number Volume/Issue/Year Availability
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    Online Resource
    BSZ
  • 9
    Book
    Book
    Analiza wraz̊liros̀ci modelu sterowania przemieszczaniem wagonów w sieci kolejowej (1978)
    Warszawa
    Details
    UID:
    (DE-627)1418668095
    Format: 18 S. , graph. Darst.
    Language: Polish
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    Book
    BSZ
  • 10
    Book
    Book
    Practical aspects of computational chemistry; 2: Practical Aspects of Computational Chemistry II : An Overview of the Last Two Decades and Current Trends / Jerzy Leszczynski ..., Eds. (2012)
    Dordrecht [u.a.] : Springer
    Show associated volumes
    Details
    UID:
    (DE-627)1439692661
    Format: XII, 541 S. , Ill., graph. Darst.
    ISBN: 9789400709225
    In: 2
    Additional Edition: Online-Ausg. Leszczynski, Jerzy Practical Aspects of Computational Chemistry II Dordrecht : Springer, 2012 9789400709232
    Language: English
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    Book
    BSZ
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