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Title Practical aspects of computational chemistry II : an overview of the last two decades and current trends / Jerzy Leszczynski, Manoj K. Shukla, editors
Published Dordrecht ; London : Springer, ©2012

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Description 1 online resource : illustrations (some color)
illustration
Contents On Two Recent Developments in the Description of Molecular Properties in Solution by Using the Polarizable Continuum Model (PCM): The Coupled-Cluster Theory and the Molecules at Extreme Pressures / R. Cammi -- The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity / M.V. Basilevsky, A.V. Odinokov and N. Kh. Petrov -- Digraphs in Chemistry: All Possible Structures and Temperature-Dependent Distribution of Water Clusters / Misako Aida, Dai Akase, Hideo Doi and Tomoki Yoshida -- Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems / Hisashi Okumura, Satoru G. Itoh and Yuko Okamoto -- Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations / Stephan Irle, Alister J. Page, Biswajit Saha, Ying Wang and K.R.S. Chandrakumar, et al. -- Modeling of Chemical Reactivity of Carbon Nanotubes: A Review / Takashi Yumura and Miklos Kertesz -- Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics / Jingsong Huang, Jacek Jakowski, Ariana Beste, Jarod Younker and Alvaro Vazquez-Mayagoitia, et al
New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity / Liudmyla N. Ognichenko, Victor E. Kuz'min, Leonid Gorb, Eugene N. Muratov and Anatoly G. Artemenko, et al. -- Progress in Predictions of Environmentally Important Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations / Leonid Gorb, Frances C. Hill, Yana Kholod, Eugeniy N. Muratov and Victor E. Kuz'min, et al. -- State-of-the-Art Calculations of the 3d Transition-Metal Dimers: Mn2 and Sc2 / Ilya G. Kaplan and Ulises Miranda -- Theoretical Study of [sigma]-Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes / Shigeyoshi Sakaki -- Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions / Devashis Majumdar, Szczepan Roszak and Jerzy Leszczynski -- Computational Perspectives on Organolithium Carbenoids / B. Ramu Ramachandran and Lawrence M. Pratt -- Potential Path of DNA Damage: Electron Attachment-Induced DNA Single-Strand Breaks / Jiande Gu, Jing Wang and Jerzy Leszczynski
Summary 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 -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. This volume 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
Bibliography Includes bibliographical references and index
Notes Print version record
Subject Chemistry -- Data processing.
Chemistry -- Computer simulation
Chemistry -- Mathematics.
Cheminformatics.
SCIENCE -- Chemistry -- Clinical.
Science des matériaux.
Chimie.
Cheminformatics
Chemistry -- Computer simulation
Chemistry -- Data processing
Chemistry -- Mathematics
Form Electronic book
Author Leszczynski, Jerzy, 1949-
Shukla, Manoj
ISBN 9789400709232
9400709234