Research - Crystallography and Crystal Chemistry Laboratory
Crystal structure prediction – Tuckerman Research Group
High thermoelectric performance in metal phosphides MP2 (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations - RSC Advances (RSC Publishing)
A complete description of thermodynamic stabilities of molecular crystals | PNAS
Reliable and practical computational description of molecular crystal polymorphs | Science Advances
Crystal structure prediction with machine learning-based element substitution - ScienceDirect
Crystal structure prediction – Tuckerman Research Group
Crystal structure prediction in a continuous representative space - ScienceDirect
Crystal structure prediction – Tuckerman Research Group
Perspective: Crystal structure prediction at high pressures: The Journal of Chemical Physics: Vol 140, No 4
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
PDF) A crystal structure prediction enigma solved: The gallic acid monohydrate system – surprises at 10 K.
Organic crystal structure prediction and its application to materials design | SpringerLink
Frontiers | Crystal Structure Prediction of Binary Alloys via Deep Potential
From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. | Semantic Scholar
Reliable crystal structure predictions from first principles | Nature Communications
Highly accurate machine learning prediction of crystal point groups for ternary materials from chemical formula | Scientific Reports
Crystals | Free Full-Text | First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2
What is Crystal Structure Prediction? And why is it so difficult? - CCDC
PDF) Crystal Structure Prediction and Its Application in Earth and Materials Sciences
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
The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction | The Journal of Physical Chemistry C
