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Organic Chemistry

Working Paper

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

Seyed Mohamad Moosavi, Henglu Xu, Linjiang Chen, Andrew I. Cooper, Berend Smit

Version 1 posted 07 February 2020

882

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Physical Chemistry

Working Paper

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

David McDonagh, Chris-Kriton Skylaris, Graeme Day

Version 1 posted 14 January 2019

614

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Theoretical and Computational Chemistry

Working Paper

Correcting pi-delocalization errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

Bhaskar Rana, Gregory Beran, John Herbert

Version 1 posted 27 September 2022

430

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Materials Chemistry

Working Paper

Crystal Structure Prediction of Energetic Materials

Joseph E. Arnold, Graeme M. Day

Version 1 posted 13 June 2023

322

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Theoretical and Computational Chemistry

Working Paper

Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials

Yizhi Xu, Joseph M. Marrett, Hatem M. Titi, James P. Darby, Andrew J. Morris, Tomislav Friščić, Mihails Arhangelskis

Version 1 posted 28 June 2022

345

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Materials Chemistry

Working Paper

EFFICIENT ORGANIC MOLECULAR CRYSTAL STRUCTURE PREDICTION USING THE DENSITY FUNCTIONAL TIGHT-BINDING METHOD

Maureen Kitheka, Yan Jing, Yan Yao, Puja Goyal

Version 2 posted 01 September 2023

576

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Approaches for Determining Molecular Packing of Organic Semiconductors: Toward Accurate Crystal Structure Prediction

Takuya Seki, Yudai Shinozaki, Ryosuke Ito, Shunsuke Sato, Jun Takeya, Toshihiro Okamoto, Go Watanabe

Version 2 posted 11 November 2024

187

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Theoretical and Computational Chemistry

Working Paper

Machine Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes

Patrick W. V. Butler, Roohollah Hafizi, Graeme Day

Version 1 posted 27 October 2023

654

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1

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Organic Chemistry

Working Paper

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

1,372

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Materials Chemistry

Working Paper

The effect of [n]-helicene length on crystal packing

Julia Schmidt, Emma Wolpert, Grace Sparrow, Erin Johnson, Kim Jelfs

Version 1 posted 11 August 2023

202

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41 results in Crystal Structure Prediction in Keywords: Crystal Structure Prediction

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

Correcting pi-delocalization errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

Crystal Structure Prediction of Energetic Materials

Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials

EFFICIENT ORGANIC MOLECULAR CRYSTAL STRUCTURE PREDICTION USING THE DENSITY FUNCTIONAL TIGHT-BINDING METHOD

Machine Learning Approaches for Determining Molecular Packing of Organic Semiconductors: Toward Accurate Crystal Structure Prediction

Machine Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes

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

The effect of [n]-helicene length on crystal packing

41 results in Keywords: Crystal Structure Prediction