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Themed collection Applied Computational Chemistry

15 items
Editorial

Foreword: Applied computational chemistry

A foreword from Professor Kendall N. Houk for the Applied Computational Chemistry themed issue of Chemical Society Reviews.

Graphical abstract: Foreword: Applied computational chemistry
From the themed collection: Applied Computational Chemistry
Editorial

Applied computational chemistry

Guest editors Israel Fernández and Fernando Cossío introduce this themed issue of Chemical Society Reviews on the topic of applied computational chemistry in honour of the 2013 Nobel Prize in Chemistry.

Graphical abstract: Applied computational chemistry
From the themed collection: Applied Computational Chemistry
Open Access Review Article

New bonding modes of carbon and heavier group 14 atoms Si–Pb

Molecules which possess chemical bonds where a bare group-14 atom C–Pb is bonded to σ-donor ligands L or to a transition metal fragment [TM] through donor–acceptor interactions are discussed together with an analysis of the bonding situation with modern quantum chemical methods.

Graphical abstract: New bonding modes of carbon and heavier group 14 atoms Si–Pb
From the themed collection: Applied Computational Chemistry
Review Article

The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

The molecular structure and chemical reactivity of endohedral metallofullerenes can be greatly predicted and rationalized by their local and global aromaticity.

Graphical abstract: The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes
From the themed collection: Applied Computational Chemistry
Open Access Review Article

Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme

The application of quantum-chemical methods to both organic and transition-metal mixed-valence systems is reviewed, with particular emphasis on how to describe correctly delocalisation vs. localisation near the borderline between Robin–Day classes II and III.

Graphical abstract: Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme
From the themed collection: Applied Computational Chemistry
Review Article

A theoretical view of protein dynamics

Moving from a traditional static picture of proteins to an alternative dynamic paradigm is one of the biggest challenges of structural biology, and the point where modeling can contribute the most. I review here the current state of the art in theoretical methods for dynamic representation of proteins.

Graphical abstract: A theoretical view of protein dynamics
From the themed collection: Applied Computational Chemistry
Review Article

How cyclobutanes are assembled in nature – insights from quantum chemistry

Theoretical work on the biosynthetic production of complex, cyclobutane-containing natural products is described.

Graphical abstract: How cyclobutanes are assembled in nature – insights from quantum chemistry
From the themed collection: Applied Computational Chemistry
Open Access Review Article

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

Local pair natural orbital coupled-cluster methods are suitable for accurate assessment of the energies of large molecular and supramolecular systems.

Graphical abstract: Chemical applications carried out by local pair natural orbital based coupled-cluster methods
From the themed collection: Applied Computational Chemistry
Review Article

Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C–H bond functionalization

The C–H functionalization strategies, complexity in Pd-catalyzed chemical transformations, unprecedented Pd-clustering, base (Cs-halide) and weakly coordinated amino acid ligand effects.

Graphical abstract: Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C–H bond functionalization
From the themed collection: Applied Computational Chemistry
Review Article

Conceptual DFT: chemistry from the linear response function

This review highlights the evaluation, visualization and interpretation of the linear response function, retrieving physical and chemical concepts like the atomic shell structure, electron delocalisation, aromaticity and anti-aromaticity,….

Graphical abstract: Conceptual DFT: chemistry from the linear response function
From the themed collection: Applied Computational Chemistry
Tutorial Review

A tutorial for understanding chemical reactivity through the valence bond approach

This tutorial teaches the interested how to comprehend and predict reactivity patterns in a variety of reaction types.

Graphical abstract: A tutorial for understanding chemical reactivity through the valence bond approach
From the themed collection: Applied Computational Chemistry
Tutorial Review

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

In this Tutorial Review, we make the point that a true understanding of trends in reactivity (as opposed to measuring or simply computing them) requires a causal reactivity model.

Graphical abstract: The activation strain model and molecular orbital theory: understanding and designing chemical reactions
From the themed collection: Applied Computational Chemistry
Tutorial Review

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

The controversial reaction mechanism considering experimental results and theoretical treatment from static to ab initio molecular dynamic simulations is reviewed.

Graphical abstract: Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process
From the themed collection: Applied Computational Chemistry
Tutorial Review

Aromaticity in transition structures

This tutorial review presents interpretative computational tools to describe and quantify the different manifestations of aromaticity in transition structures.

Graphical abstract: Aromaticity in transition structures
From the themed collection: Applied Computational Chemistry
Tutorial Review

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

Metallic nanoparticles (NPs) constitute a new class of chemical objects which are used in different fields as diverse as plasmonics, optics, catalysis, or biochemistry.

Graphical abstract: Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis
From the themed collection: Applied Computational Chemistry
15 items

About this collection

This themed issue of Chemical Society Reviews, guest edited by Israel Fernández and Fernando, P. Cossío, focusses on the application of computational/theoretical methods to chemical problems of interest to a wide computational and experimental audience. The issue is published in honour of the 2013 Nobel Prize for Chemistry which was awarded to Martin Karplus, Michael Levitt and Arieh Warshel "for the development of multiscale models for complex chemical systems".

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