Modelling temperature-dependent properties of polymorphic organic molecular crystals

por Nyman, Jonas, Day, Graeme M.
Publicado 2016

Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm

por Yang, Shiyue, Day, Graeme M.
Publicado 2022

Evaluating the Energetic Driving Force for Cocrystal Formation

por Taylor, Christopher R., Day, Graeme M.
Publicado 2017

Reducing overprediction of molecular crystal structures via threshold clustering

por Butler, Patrick W. V., Day, Graeme M.
Publicado 2023

Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery

por Cheng, Chi Y., Campbell, Josh E., Day, Graeme M.
Publicado 2020

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

por Hartman, Joshua D., Day, Graeme M., Beran, Gregory J. O.
Publicado 2016

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

por Pyzer-Knapp, Edward O., Thompson, Hugh P. G., Day, Graeme M.
Publicado 2016

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

por Balodis, Martins, Cordova, Manuel, Hofstetter, Albert, Day, Graeme M., Emsley, Lyndon
Publicado 2022

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

por Case, David H., Campbell, Josh E., Bygrave, Peter J., Day, Graeme M.
Publicado 2015

Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps

por Pyzer-Knapp, Edward O., Chen, Linjiang, Day, Graeme M., Cooper, Andrew I.
Publicado 2021

Seeking Rules Governing Mixed Molecular Crystallization

por Villeneuve, Norbert M., Dickman, Joshua, Maris, Thierry, Day, Graeme M., Wuest, James D.
Publicado 2022

Machine learning for the structure–energy–property landscapes of molecular crystals

por Musil, Félix, De, Sandip, Yang, Jack, Campbell, Joshua E., Day, Graeme M., Ceriotti, Michele
Publicado 2017

Minimizing Polymorphic Risk through Cooperative Computational and Experimental Exploration

por Taylor, Christopher R., Mulvee, Matthew T., Perenyi, Domonkos S., Probert, Michael R., Day, Graeme M., Steed, Jonathan W.
Publicado 2020

Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study

por Arhangelskis, Mihails, Eddleston, Mark D., Reid, David G., Day, Graeme M., Bučar, Dejan‐Krešimir, Morris, Andrew J., Jones, William
Publicado 2016

Digital navigation of energy–structure–function maps for hydrogen-bonded porous molecular crystals

por Zhao, Chengxi, Chen, Linjiang, Che, Yu, Pang, Zhongfu, Wu, Xiaofeng, Lu, Yunxiang, Liu, Honglai, Day, Graeme M., Cooper, Andrew I.
Publicado 2021

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage

por McMahon, David P., Stephenson, Andrew, Chong, Samantha Y., Little, Marc A., Jones, James T. A., Cooper, Andrew I., Day, Graeme M.
Publicado 2018

Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights

por Cui, Peng, McMahon, David P., Spackman, Peter R., Alston, Ben M., Little, Marc A., Day, Graeme M., Cooper, Andrew I.
Publicado 2019

Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental (129)Xe NMR Spectroscopy

por Selent, Marcin, Nyman, Jonas, Roukala, Juho, Ilczyszyn, Marek, Oilunkaniemi, Raija, Bygrave, Peter J., Laitinen, Risto, Jokisaari, Jukka, Day, Graeme M., Lantto, Perttu
Publicado 2017

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

por Hofstetter, Albert, Balodis, Martins, Paruzzo, Federico M., Widdifield, Cory M., Stevanato, Gabriele, Pinon, Arthur C., Bygrave, Peter J., Day, Graeme M., Emsley, Lyndon
Publicado 2019

Pushing Technique Boundaries to Probe Conformational Polymorphism

por Ward, Martin R., Taylor, Christopher R., Mulvee, Matthew T., Lampronti, Giulio I., Belenguer, Ana M., Steed, Jonathan W., Day, Graeme M., Oswald, Iain D. H.
Publicado 2023