Publications Archives - XtalPi

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Publications, Solid State Research

Templated Nucleation of Clotrimazole and Ketoprofen on Polymer Substrates

Publications, Small Molecule Drug Discovery, Solid State Research

Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)

Publications, Solid State Research

Cocrystal Synthesis through Crystal Structure Prediction

Publications, Solid State Research, Solid State Research

Effect of Polymer Additives on the Crystal Habit of Metformin HCl

Publications, Small Molecule Drug Discovery, Solid State Research

Novel Computational Approach to Guide Impurities Rejection by Crystallization: A Case Study of MRTX849 Impurities

Publications, Small Molecule Drug Discovery

Structural identification of vasodilator binding sites on the SUR2 subunit

Discovery Chemistry, Publications

Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO

Publications, Small Molecule Drug Discovery

Boosting the predictive performance with aqueous solubility dataset curation

Publications, Small Molecule Drug Discovery

Emerging Landscape of Computational Modeling in Pharmaceutical Development

Discovery Chemistry, Publications, Small Molecule Drug Discovery

Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production

Publications, Small Molecule Drug Discovery, Software, XFEP

Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods

Publications, Solid State Research

Uncertainty Distribution of Crystal Structure Prediction