Practical aspects of computational chemistry : an overview of the last two decades and current trends
著者
書誌事項
Practical aspects of computational chemistry : an overview of the last two decades and current trends
Springer, c2012-c2016
- v. 1
- v. 2
- 3
- 4
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注記
Includes bibliographical references and index
[v.] 3, 4 published in New York
[v.] 4 has no subtitle
内容説明・目次
- 巻冊次
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3 ISBN 9781489974440
内容説明
Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical computational chemistry and physics. The title mirrors the name of the annual international conference "Conference on Current Trends on Computational Chemistry" (CCTCC) which has become a popular discussion ground for eminent Theoretical and Computational Chemists and has been honored by the presence of several Nobel Laureates. Practical Aspects of Computational Chemistry III is aimed at theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. The book is a valuable resource for undergraduate, graduate and PhD students as well as established researchers.
目次
The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations - Ph. Sonnet and D. Riedel.- Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles - Volodymyr Ivashchenko, Stan Veprek, Patrice Turchi, Jerzy Leszczynski.- Investigating Complex Surface Phenomena using Density Functional Theory - Raghani Pushpa.- Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1 - 20 - Pham Vu Nhat, Jerzy Leszczynski, and Minh Tho Nguyen.- Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8 ,T10, T12-POSS) Cages with Atomic and Ionic Lithium Species - Habib U. Rehman and Steven R. Gwaltney.- Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length - Frank Hagelberg, Jianhua Wu, Anahita Ayasoufi, Jerzy Leszczynski.- Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset - Alexander Golbraikh, Denis Fourches, Alexander Sedykh, Eugene Muratov, Inta Liepina, Alexander Tropsha.- A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications - H.C. Georg, T. S. Fernandes, S. Canuto, N.Takenaka, Y.Kitamura, and M. Nagaoka.- A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures - Nawa Raj Pradhan, Charles W. Downer, Billy E. Johnson.- Advances in In Silico Research on Nerve Agents - Devashis Majumdar, Szczepan Roszak, Jing Wang, Tandabany C. Dinadayalane, Bakhtiyor Rasulev, Henry Pinto and Jerzy Leszczynski.- Valence Anions of DNA-Related Systems in the Gas Phase. Computational and Anion Photoelectron spectroscopy Studies - Piotr Storoniak, Haopeng Wang, Yeon Jae Ko, Xiang Li, Sarah T. Stokes, Soren Eustis, Kit H. Bowen, and Janusz Rak.- Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes - Jing Wang, Jiande Gu and Jerzy Leszczynski.
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4 ISBN 9781489976970
内容説明
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.
目次
Relativistic Effects and Quantum Electrodynamics in Chemistry, Maria Barysz.- How Can One Locate the Global
Energy Minimum for Hydrogen-bonded Clusters?, Sergey Kazachenko and Ajit J. Thakkar.- Optical Parameters
of p-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster
Theory, Anton B. Zakharov, Vladimir V.
Ivanov and Ludwik Adamowicz.- A Critical Look at Methods for Calculating Charge
Transfer Couplings Fast and Accurately, Pablo
Ramos, Marc Mankarious and Michele Pavanello.- Methods for Computing ro-Vibrational
Energy Levels, Tucker Carrington Jr.- Effectively Unpaired Electrons for Singlet States:
from Diatomics to Graphene Nanoclusters, A.V. Luzanov.- In Silico Assembly of Carbon-based Nanodevices, Alfredo
D. Bobadilla and Jorge M. Seminario.- Computational Mechanochemistry,
Przemyslaw Dopieralski and Zdzislaw
Latajka.- Hydrogen Bond and Other Lewis Acid - Lewis Base Interactions - Mechanisms
of Formation, Slawomir J. Grabowski.- Iodine
Contained Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands
and Lithium Halogenides in Aqueous Solutions, Gulnara A. Yuldasheva, Georgii M. Zhidomirov, Jerzy Leszczynski and
Aleksandr I. Ilin.- Detailed Atomistic Modeling of Si(110) Passivation by Atomic
Layer Deposition of Al2O3, Andrey A. Rybakov, Alexander V. Larin, Daniel P. Vercauteren and Georgy
M. Zhidomirov.- Development of the Latest Tools for Building up "Nano-QSAR":
Quantitative Features - Property / Activity Relationships (QFPRs/QFARs) , Andrey A. Toropov, Alla P. Toropova, Karel
Nesmerak, Aleksandar M. Veselinovic, Jovana B. Veselinovic, Danuta
Leszczynska and Jerzy Leszczynski.
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v. 1 ISBN 9789400709188
内容説明
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.
目次
Models-experiment-computation: a history of ideas in structural chemistry.- Many-Body Brillouin-Wigner Theories: Development and Prospects.- Multireference state-specific coupled cluster theory with a complete active space reference.- Relativistic effects in chemistry and a two-Component theory.- On the electronic, vibrational and relativistic contributions to the linear and nonlinear optical properties of molecules.- Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem.- Electronic structure of solids and surfaces with WIEN2k.- Model core potential method in the first decade of the XXI century.- Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules.- Relativistic Quantum Monte Carlo Method.- Computer Aided Nanomaterials Design - Selfassembly, Nanooptics, Molecular electronics/spintronics, and Fast DNA sequencing.- Computational Molecular Engineering for Nanodevices and Nanosystems.- Theoretical Studies of Thymine-Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction.
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v. 2 ISBN 9789400709225
内容説明
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.
目次
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.- The distribution of internal distances for ionic pairs in solvents of various polarity.- Digraph in Chemistry: All Possible Structures and Temperature-dependent Distribution of Water Cluster.- "Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems".- "Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems".- Modelling of Chemical Reactivity of Carbon Nanotubes: A Review.- Advancing Understanding and Design of Functional Materials through Theoretical and Computational Chemical Physics.- New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity and Toxicity.- Progress in Predictions of Environmentally Important Physico-Chemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations.- State-of-the-art calculations of the 3d transition-metal dimers: Mn2 and Sc2.- Theoretical Study of -Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes .- Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions.- Computational Perspectives on Organolithium Carbenoids.- Potential Path of DNA Damage: Electron Attachment Induced DNA Single Strand Breaks.
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