Research - Crystallography and Crystal Chemistry Laboratory
The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction | The Journal of Physical Chemistry C
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
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
PDF) Crystal Structure Prediction and Its Application in Earth and Materials Sciences
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
Machine-Learned Fragment-Based Energies for Crystal Structure Prediction | Journal of Chemical Theory and Computation
Perspective: Crystal structure prediction at high pressures: The Journal of Chemical Physics: Vol 140, No 4
PDF) A crystal structure prediction enigma solved: The gallic acid monohydrate system – surprises at 10 K.
Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning | Journal of the American Chemical Society
Crystal structure prediction – Tuckerman Research Group
Mlatticeabc: Generic Lattice Constant Prediction of Crystal Materials Using Machine Learning | ACS Omega
Crystals | Free Full-Text | First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2
Prediction and Calculation of Crystal Structures: Methods and Applications | SpringerLink
Organic crystal structure prediction and its application to materials design | SpringerLink
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields | Journal of Chemical Theory and Computation
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning | Nature Communications
High thermoelectric performance in metal phosphides MP2 (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations - RSC Advances (RSC Publishing)
Recent trends on density functional theory–assisted calculations of structures and properties of metal–organic frameworks and metal–organic frameworks-derived nanocarbons | Journal of Materials Research | Cambridge Core
Crystal structure prediction in a continuous representative space - ScienceDirect
