Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends

Springer Science & Business Media
1
Free sample

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

This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals.

Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Read more

About the author

Jerzy Leszczynski, Professor of Chemistry and Presidential Distinguished Fellow, Department of Chemistry and Biochemistry, Jackson State UniversityManoj Shukla, Research Professor of Chemistry, Department of Chemistry and Biochemistry, Jackson State University
Read more

Reviews

5.0
1 total
Loading...

Additional Information

Publisher
Springer Science & Business Media
Read more
Published on
Jan 2, 2012
Read more
Pages
680
Read more
ISBN
9789400709195
Read more
Language
English
Read more
Genres
Science / Chemistry / Physical & Theoretical
Science / Physics / Mathematical & Computational
Read more
Content Protection
This content is DRM protected.
Read more

Reading information

Smartphones and Tablets

Install the Google Play Books app for Android and iPad/iPhone. It syncs automatically with your account and allows you to read online or offline wherever you are.

Laptops and Computers

You can read books purchased on Google Play using your computer's web browser.

eReaders and other devices

To read on e-ink devices like the Sony eReader or Barnes & Noble Nook, you'll need to download a file and transfer it to your device. Please follow the detailed Help center instructions to transfer the files to supported eReaders.
Jerzy Leszczynski
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 of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage.
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Manoj Shukla
Doctoral Thesis / Dissertation from the year 2011 in the subject Computer Science - Internet, New Technologies, grade: 10.00, , course: Ph.D., language: English, abstract: As per recommendations of International Mobile Telecommunications-2000 (IMT-2000), the future wireless communication is bound to occupy the features including high-speed data and broadband transmission, high capacity to support a huge number of simultaneous users, global mobility, high security, and scalable quality of service (QoS) along with low cost for both operators and subscribers. The above features are imposing technical challenges on system design and stimulating various research topics on capacity, complexity and performance. In order to increase the capacity of wireless networks, various multiple access schemes have been reported in the literature. The credit of most competent multiple access scheme in 2G systems goes to CDMA scheme which offers an even better bandwidth-efficiency than TDMA and FDMA schemes, however, its implementation is quite difficult due to involvement of rather complex technologies including complex power-control, and multiuser detection techniques etc. The requirement of alternate mechanism for user separation has been solved by Interleave-Division Multiple-Access (IDMA) scheme, in which, most of above stated problems do not exist due to application of user-specific interleavers having low cross-correlation amongst them. The interleaved data resulted from user-specific interleavers, demonstrates better orthogonality amongst each other in the channel. The condition of orthogonality is maintained for reducing the risk of collision amongst the interleavers during communication process. In IDMA scheme, orthogonal interleavers are employed as the only means for user separation and, hence, are referred as the heart of the scheme. The selection of interleaver along with optimum design methodology for proposed tree based interleaving (TBI) mechanism for IDMA scheme fulfilling the requirement of orthogonality and easy implementation. In the beginning of work, the mechanism of interleaving with necessary conditions is presented. Later, the performance and analysis of proposed TBI mechanism with IDMA scheme has been presented. Apart from the bit error rate (BER) performance analysis, the interleavers have also been analyzed on the basis of memory requirement and computational complexity at transmitter and receiver ends. Here, The performance evaluation of IDMA scheme with proposed tree based interleaving (TBI) mechanism, in uncoded and coded environments, has been duly investigated along with its implementation.
Manoj K. Shukla
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.
©2017 GoogleSite Terms of ServicePrivacyDevelopersArtistsAbout Google
By purchasing this item, you are transacting with Google Payments and agreeing to the Google Payments Terms of Service and Privacy Notice.