Prediction and Calculation of Crystal Structures

Chapter 486 Data Mining Approaches to High-Throughput Crystal Structure and Compound Prediction.

Chapter 488 Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction

Chapter 490 Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separations.

Chapter 497 General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules.

Chapter 502 Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods.

Chapter 508 Crystal Structure Prediction and Its Application in Earth and Materials Sciences

Chapter 526 Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications.