Search "density functional theory"

Rice, Stuart A. - Advances in Chemical Physics, ebook

Advances in Chemical Physics

Rice, Stuart A.


Topics included in this volume include recent developments in classical density functional theory, nonadiabatic chemical dynamics in intermediate and intense laser fields, and bilayers and their simulation.

Chen, Zhongfang - Graphene Chemistry: Theoretical Perspectives, ebook

Graphene Chemistry: Theoretical Perspectives

Chen, Zhongfang

From 149,15€

Topics covered include: Graphene ribbons: Edges, magnetism, preparation from unzipping, and electronic transport Nanographenes: Properties, reactivity, and synthesis Clar sextet rule in nanographene and graphene nanoribbons Porous graphene, nanomeshes, and graphene-based architecture and assemblies

Frenking, Gernot - Theories and Models for Chemical Bonding, ebook

Theories and Models for Chemical Bonding

Frenking, Gernot


The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account

Bowler, David R. - Atomistic Computer Simulations: A Practical Guide, ebook

Atomistic Computer Simulations: A Practical Guide

Bowler, David R.


Many books explain the theory of atomistic computer simulations; this book teaches you how to run them

This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions