Crystals | Free Full-Text | First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2
Crystal structure prediction – Tuckerman Research Group
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
Crystals | Free Full-Text | Predicting the Crystal Structure and Lattice Parameters of the Perovskite Materials via Different Machine Learning Models Based on Basic Atom Properties
High thermoelectric performance in metal phosphides MP2 (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations - RSC Advances (RSC Publishing)
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography | Journal of the American Chemical Society
Organic crystal structure prediction and its application to materials design | SpringerLink
Crystal structure prediction – Tuckerman Research Group
Reliable and practical computational description of molecular crystal polymorphs | Science Advances
Molecular Crystal Structure Prediction - ScienceDirect
Crystal structure prediction in a continuous representative space - ScienceDirect
Prediction and Calculation of Crystal Structures: Methods and Applications | SpringerLink
From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. | Semantic Scholar
High dielectric ternary oxides from crystal structure prediction and high-throughput screening | Scientific Data
PDF) A crystal structure prediction enigma solved: The gallic acid monohydrate system – surprises at 10 K.
Validation of dispersion-corrected density functional theory calculations for the crystal structure prediction of molecular salts: a crystal structure prediction study of pyridinium chloride - CrystEngComm (RSC Publishing)
Crystals | Free Full-Text | Predicting the Crystal Structure and Lattice Parameters of the Perovskite Materials via Different Machine Learning Models Based on Basic Atom Properties
Organic crystal structure prediction and its application to materials design | SpringerLink
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning | Nature Communications
Research - Crystallography and Crystal Chemistry Laboratory
Mlatticeabc: Generic Lattice Constant Prediction of Crystal Materials Using Machine Learning | ACS Omega
Perspective: Crystal structure prediction at high pressures: The Journal of Chemical Physics: Vol 140, No 4
