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

Neoproterozoic Geobiology and Paleobiology

Shuhai Xiao, Alan J. Kaufman

The Neoproterozoic Era (1000–542 million years ago) is a geological period of dramatic climatic change and important evolutionary innovations. Repeated glaciations of unusual magnitude occurred throughout this tumultuous interval, and various eukaryotic clades independently achieved multicellularity, becoming more complex, abundant, and diverse at its termination. Animals made their first debut in the Neoproterozoic too. The intricate interaction among these geological and biological events is a centrepiece of Earth system history, and has been the focus of geobiological investigations in recent decades. The purpose of this volume is to present a sample of views and visions among some of the growing numbers of Neoproterozoic workers. The contributions represent a cross section of recent insights into the field of Neoproterozoic geobiology. Chapter One by Porter gives an up-- date review of Proterozoic heterotrophic eukaryotes, including fungi and various protists. Heterotrophs are key players in Phanerozoic ecosystems; indeed, most Phanerozoic paleontologists work on fossil heterotrophs. However, the fossil record of Proterozoic heterotrophs is extremely meagre.

Emerging Vectors of Narratology

Author(s):Per Krogh Hansen, John Pier, Philippe Roussin, Per Krogh Hansen, John Pier, Philippe Roussin | Publisher:De Gruyter | Year:2017 | Language:English | Pages:645 | Size:3 MB | Extension:pdf

Narratology has been flourishing in recent years thanks to investigations into a broad spectrum of narratives, at the same time diversifying its theoretical and disciplinary scope as it has sought to specify the status of narrative within both society and scientific research. The diverse endeavors engendered by this situation have brought narrative to the forefront of the social and human sciences and have generated new synergies in the research environment
Emerging Vectors of Narratology brings together 27 state-of-the-art contributions by an international panel of authors that provide insight into the wealth of new developments in the field. The book consists of two sections. "Contexts" includes articles that reframe and refine such topics as the implied author, narrative causation and transmedial forms of narrative; it also investigates various historical and cultural aspects of narrative from the narratological perspective. "Openings" expands on these and other questions by addressing the narrative turn, cognitive issues, narrative complexity and metatheoretical matters
The book is intended for narratologists as well as for readers in the social and human sciences for whom narrative has become a crucial matrix of inquiry

Shakespeare in the Marketplace of Words

Author(s): Jonathan P. Lamb | Publisher: Cambridge University Press | Year: 2017 | Language: English | Pages: 254 | Size: 5 Mb | Extension: pdf

Lehninger Principles of Biochemistry

Author(s): David L. Nelson, Michael M. Cox | Year:2017 | Publisher:W. H. Freeman | Language: English | Size: 248 Mb | Pages: 3270 | Format: pdf

Lehninger Principles of Biochemistry is the #1 bestseller for the introductory biochemistry course because it brings clarity and coherence to an often unwieldy discipline, offering a thoroughly updated survey of biochemistry’s enduring principles, definitive discoveries, and groundbreaking new advances with each edition. This new Seventh Edition maintains the qualities that have distinguished the text since Albert Lehninger’s original edition—clear writing, careful explanations of difficult concepts, helpful problem-solving support, and insightful communication of contemporary biochemistry’s core ideas, new techniques, and pivotal discoveries. Again, David Nelson and Michael Cox introduce students to an extraordinary amount of exciting new findings without an overwhelming amount of extra discussion or detail. And with this edition, W.H. Freeman and Sapling Learning have teamed up to provide the book’s richest, most completely integrated text/media learning experience yet, through an extraordinary new online resource: SaplingPlus.