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2 results in Keywords: CSP

Physical Chemistry

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

Alastair Price, Alberto Otero-de-la-Roza, Erin Johnson

Version 2 posted 01 November 2022

255

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Organic Chemistry

A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies

Dong Zhou, Imanuel Bier, Biswajit Santra, Leif Jacobson, Chuanjie Wu, Adiran Suarez, Barbara Almaguer, Peter Skrdla, Paul Devine, Haoyu Yu, Robert Abel, Richard Friesner, Lingle Wang

Version 2 posted 12 August 2024

1,373

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