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Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework

Catherine Aitchison, Christopher M. Kane, David P. McMahon, Peter Spackman, Angeles Pulido, Xiaoyan Wang, Liam Wilbraham, Linjiang Chen, Rob Clowes, Martijn Zwijnenburg, Seb Sprick, Marc Little, Graeme Day, Andrew I. Cooper

Version 1 posted 23 December 2019

516

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Physical Chemistry

Working Paper

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme Day, Jonathan Steed

Version 1 posted 25 June 2020

479

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Materials Science

Working Paper

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 21 February 2020

809

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Version 2 posted 27 April 2018

1,147

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Theoretical and Computational Chemistry

Working Paper

Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

Makito Takagi, Satoshi Maeda

Version 1 posted 13 April 2020

406

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Prediction of Metal-Organic Framework Structures

James P. Darby, Mihails Arhangelskis, Athanassios D. Katsenis, Joseph Marrett, Tomislav Friscic, Andrew J. Morris

Version 2 posted 10 June 2019

1,345

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Theoretical and Computational Chemistry

Working Paper

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Nicholas Francia, Louise Price, Matteo Salvalaglio

Version 1 posted 10 May 2021

317

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Physical Chemistry

Working Paper

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

Chi Y. Cheng, Josh E. Campbell, Graeme Day

Version 1 posted 30 January 2020

748

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Theoretical and Computational Chemistry

Working Paper

Pre-Nucleation Clusters Predict Crystal Structures in Models of Chiral Molecules

John E. Carpenter, Michael Gruenwald

Version 1 posted 16 July 2021

499

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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

438

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42 results in Crystal structure Prediction in Keywords: Crystal structure Prediction

Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

Ab Initio Prediction of Metal-Organic Framework Structures

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

Pre-Nucleation Clusters Predict Crystal Structures in Models of Chiral Molecules

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

42 results in Keywords: Crystal structure Prediction