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

Author(s):Istvan Hargittai (auth.), Jerzy Leszczynski, Manoj K. Shukla (eds.) | Publisher:Springer | Year:2012 | Language:English | Pages:680 | Size:14 MB | Extension:pdf

Table of contents :
Front Matter....Pages i-xv
Models—Experiment—Computation: A History of Ideas in Structural Chemistry....Pages 1-31
Many-Body Brillouin-Wigner Theories: Development and Prospects....Pages 33-68
Multireference State–Specific Coupled Cluster Theory with a Complete Active Space Reference....Pages 69-101
Relativistic Effects in Chemistry and a Two-Component Theory....Pages 103-128
On the Electronic, Vibrational and Relativistic Contributions to the Linear and Nonlinear Optical Properties of Molecules....Pages 129-166
Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem....Pages 167-189
Electronic Structure of Solids and Surfaces with WIEN2k....Pages 191-207
Model Core Potentials in the First Decade of the XXI Century....Pages 209-254
Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules....Pages 255-292
Relativistic Quantum Monte Carlo Method....Pages 293-317
Computer Aided Nanomaterials Design – Self-assembly, Nanooptics, Molecular Electronics/Spintronics, and Fast DNA Sequencing....Pages 319-346
Computational Molecular Engineering for Nanodevices and Nanosystems....Pages 347-383
Theoretical Studies of Thymine–Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction....Pages 385-413
Excited State Structural Analysis: TDDFT and Related Models....Pages 415-449
VCD Chirality Transfer: A New Insight into the Intermolecular Interactions....Pages 451-478
Non-hydrogen-Bonding Intramolecular Interactions: Important but Often Overlooked....Pages 479-496
X–H…π and X–H…σ Interactions – Hydrogen Bonds with Multicenter Proton Acceptors....Pages 497-516
Computational Approaches Towards Modeling Finite Molecular Assemblies: Role of Cation-π, π–π and Hydrogen Bonding Interactions....Pages 517-555
Unusual Properties of Usual Molecules. Conformational Analysis of Cyclohexene, Its Derivatives and Heterocyclic Analogues....Pages 557-578
Molecular Models of the Stabilization of Bivalent Metal Cations in Zeolite Catalysts....Pages 579-643
Towards Involvement of Interactions of Nucleic Acid Bases with Minerals in the Origin of Life: Quantum Chemical Approach....Pages 645-672
Back Matter....Pages 673-680

Practical Aspects of Computational Chemistry: Methods, Concepts and Applications

Author(s):Roberto Flores-Moreno, J. V. Ortiz (auth.), Jerzy Leszczynski, Manoj K. Shukla (eds.) | Publisher:Springer | Year:2010 | Language:English | Pages:468 | Size:6 MB | Extension:pdf

Table of contents :
Front Matter....Pages i-xvii
Efficient and Accurate Electron Propagator Methods and Algorithms....Pages 1-17
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models....Pages 19-36
Chirality and Chiral Recognition....Pages 37-86
Multiscale Modeling: A Review....Pages 87-135
Challenging the Multiple Minima Problem: Example of Protein Folding....Pages 137-148
An Overview of σ-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction....Pages 149-163
σ-Bond Prevents Short π-Bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes....Pages 165-181
QSAR Models for Regulatory Purposes: Experiences and Perspectives....Pages 183-200
Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?....Pages 201-216
Structure–Activity Relationships in Nitro-Aromatic Compounds....Pages 217-240
Molecular Modeling as an Auxiliary Method in Solving Crystal Structures Based on Diffraction Techniques....Pages 241-254
Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions....Pages 255-275
Catalytic Decomposition of Organophosphorus Compounds....Pages 277-296
Toward Understanding of Hydrogen Storage in Single-Walled Carbon Nanotubes by Investigations of Chemisorption Mechanism....Pages 297-313
Quantum Monte Carlo for Electronic Structure....Pages 315-325
Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon....Pages 327-336
CO 2 (aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for Use in CO 2 Sequestration....Pages 337-357
Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression....Pages 359-370
The Potential Energy Shape for the Proton Motion in Protonated Naphthalene Proton Sponges (DMAN-s) and its Manifestations....Pages 371-386
Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability....Pages 387-397
Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases....Pages 399-413
DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine....Pages 415-443
Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions....Pages 445-453
Back Matter....Pages 455-465

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

Author(s):R. Cammi (auth.), Jerzy Leszczynski, Manoj K. Shukla (eds.) | Publisher:Springer | Year:2012 | Language:English | Pages:549 | Size:12 MB | Extension:pdf

Table of contents :

Front Matter....Pages i-xii
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....Pages 1-17
The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity....Pages 19-48
Digraphs in Chemistry: All Possible Structures and Temperature-Dependent Distribution of Water Clusters....Pages 49-68
Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems....Pages 69-101
Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations....Pages 103-172
Modeling of Chemical Reactivity of Carbon Nanotubes: A Review....Pages 173-208
Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics....Pages 209-278
New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity....Pages 279-334
Progress in Predictions of Environmentally Important Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations....Pages 335-359
State-of-the-Art Calculations of the 3d Transition-Metal Dimers: Mn 2 and Sc 2 ....Pages 361-389
Theoretical Study of σ-Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes....Pages 391-434
Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions....Pages 435-470
Computational Perspectives on Organolithium Carbenoids....Pages 471-510
Potential Path of DNA Damage: Electron Attachment–Induced DNA Single-Strand Breaks....Pages 511-536
Back Matter....Pages 537-541