Prediction and Calculation of Crystal Structures: Methods and Applications

ISBN-13: 9783319343433 / Angielski / Miękka / 2016 / 294 str.

Ule Atahan-Evrenk; Alan Aspuru-Guzik

Opis

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole.

Spis treści

Dispersion corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction.- General computational algorithms for ab initio crystal structure prediction for organic molecules.- Accurate and robust molecular crystal predictions using fragment-based electronic structure methods.- Prediction and theoretical characterization of organic semiconductor crystals for field-effect transistor applications.- Data mining approaches to high-throughput crystal structure and compound prediction.- Structure and stability prediction of compounds with evolutionary algorithms.- Crystal structure prediction and its application in Earth and Materials Sciences.- Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separation.