| Year |
Citation |
Score |
| 2023 |
Ward MR, Taylor CR, Mulvee MT, Lampronti GI, Belenguer AM, Steed JW, Day GM, Oswald IDH. Pushing Technique Boundaries to Probe Conformational Polymorphism. Crystal Growth & Design. 23: 7217-7230. PMID 37808905 DOI: 10.1021/acs.cgd.3c00641 |
0.364 |
|
| 2023 |
Butler PWV, Day GM. Reducing overprediction of molecular crystal structures via threshold clustering. Proceedings of the National Academy of Sciences of the United States of America. 120: e2300516120. PMID 37252993 DOI: 10.1073/pnas.2300516120 |
0.376 |
|
| 2023 |
Shields CE, Wang X, Fellowes T, Clowes R, Chen L, Day GM, Slater AG, Ward JW, Little MA, Cooper AI. Experimental Confirmation of a Predicted Porous Hydrogen-bonded Organic Framework. Angewandte Chemie (International Ed. in English). e202303167. PMID 37021635 DOI: 10.1002/anie.202303167 |
0.442 |
|
| 2022 |
Yang S, Day GM. Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm. Communications Chemistry. 5: 86. PMID 36697680 DOI: 10.1038/s42004-022-00705-4 |
0.492 |
|
| 2022 |
Villeneuve NM, Dickman J, Maris T, Day GM, Wuest JD. Seeking Rules Governing Mixed Molecular Crystallization. Crystal Growth & Design. 23: 273-288. PMID 36624776 DOI: 10.1021/acs.cgd.2c00992 |
0.468 |
|
| 2022 |
O'Shaughnessy M, Spackman PR, Little MA, Catalano L, James A, Day GM, Cooper AI. Targeted design of porous materials without strong, directional interactions. Chemical Communications (Cambridge, England). PMID 36367096 DOI: 10.1039/d2cc04682b |
0.349 |
|
| 2022 |
Zhu Q, Johal J, Widdowson DE, Pang Z, Li B, Kane CM, Kurlin V, Day GM, Little MA, Cooper AI. Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal. Journal of the American Chemical Society. PMID 35634799 DOI: 10.1021/jacs.2c02653 |
0.547 |
|
| 2022 |
Nunez Avila AG, Deschênes-Simard B, Arnold JE, Morency M, Chartrand D, Maris T, Berger G, Day GM, Hanessian S, Wuest JD. Surprising Chemistry of 6-Azidotetrazolo[5,1-]phthalazine: What a Purported Natural Product Reveals about the Polymorphism of Explosives. The Journal of Organic Chemistry. PMID 35504046 DOI: 10.1021/acs.joc.2c00369 |
0.463 |
|
| 2022 |
Balodis M, Cordova M, Hofstetter A, Day GM, Emsley L. Crystal Structure Determination from Machine Learned Chemical Shifts. Journal of the American Chemical Society. PMID 35416661 DOI: 10.1021/jacs.1c13733 |
0.394 |
|
| 2021 |
Pyzer-Knapp EO, Chen L, Day GM, Cooper AI. Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps. Science Advances. 7. PMID 34389543 DOI: 10.1126/sciadv.abi4763 |
0.759 |
|
| 2021 |
Zhao C, Chen L, Che Y, Pang Z, Wu X, Lu Y, Liu H, Day GM, Cooper AI. Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals. Nature Communications. 12: 817. PMID 33547307 DOI: 10.1038/s41467-021-21091-w |
0.368 |
|
| 2021 |
Yang S, Day GM. Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling. Journal of Chemical Theory and Computation. PMID 33529526 DOI: 10.1021/acs.jctc.0c01101 |
0.49 |
|
| 2020 |
Cheng CY, Campbell JE, Day GM. Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery. Chemical Science. 11: 4922-4933. PMID 34122948 DOI: 10.1039/d0sc00554a |
0.384 |
|
| 2020 |
Woodley SM, Day GM, Catlow R. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 378: 20190600. PMID 33100162 DOI: 10.1098/rsta.2019.0600 |
0.338 |
|
| 2020 |
Taylor CR, Mulvee MT, Perenyi DS, Probert MR, Day GM, Steed JW. Minimizing polymorphic risk through cooperative computational and experimental exploration. Journal of the American Chemical Society. PMID 32897065 DOI: 10.1021/Jacs.0C06749 |
0.445 |
|
| 2020 |
Egorova O, Hafizi R, Woods DC, Day GM. Multi-Fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction. The Journal of Physical Chemistry. A. PMID 32881496 DOI: 10.1021/acs.jpca.0c05006 |
0.498 |
|
| 2020 |
Day GM. Combining forces: complementary techniques brought together to determine tricky crystal structures. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 76: 294-295. PMID 32831249 DOI: 10.1107/S2052520620007283 |
0.361 |
|
| 2020 |
Cui P, Svensson Grape E, Spackman PR, Wu Y, Clowes R, Day GM, Inge AK, Little MA, Cooper AI. An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction. Journal of the American Chemical Society. PMID 32597187 DOI: 10.1021/Jacs.0C04885 |
0.447 |
|
| 2020 |
Aitchison CM, Kane CM, McMahon DP, Spackman PR, Pulido A, Wang X, Wilbraham L, Chen L, Clowes R, Zwijnenburg MA, Sprick RS, Little MA, Day GM, Cooper AI. Photocatalytic proton reduction by a computationally identified, molecular hydrogen-bonded framework Journal of Materials Chemistry A. 8: 7158-7170. DOI: 10.1039/D0Ta00219D |
0.38 |
|
| 2020 |
Cheng CY, Campbell JE, Day GM. Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery Chemical Science. 11: 4922-4933. DOI: 10.1039/d0sc00554a |
0.346 |
|
| 2020 |
Dudek MK, Paluch P, Śniechowska J, Nartowski KP, Day GM, Potrzebowski MJ. Crystal structure determination of an elusive methanol solvate – hydrate of catechin using crystal structure prediction and NMR crystallography Crystengcomm. 22: 4969-4981. DOI: 10.1039/d0ce00452a |
0.507 |
|
| 2019 |
Dudek MK, Wielgus E, Paluch P, Śniechowska J, Kostrzewa M, Day GM, Bujacz GD, Potrzebowski MJ. Understanding the formation of apremilast cocrystals. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 75: 803-814. PMID 32830759 DOI: 10.1107/S205252061900917X |
0.371 |
|
| 2019 |
Cui P, McMahon DP, Spackman PR, Alston BM, Little MA, Day GM, Cooper AI. Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights. Chemical Science. 10: 9988-9997. PMID 32055355 DOI: 10.1039/C9Sc02832C |
0.508 |
|
| 2019 |
Greenaway RL, Santolini V, Pulido A, Little MA, Alston BM, Briggs ME, Day GM, Cooper AI, Jelfs K. From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting. Angewandte Chemie (International Ed. in English). PMID 31507023 DOI: 10.1002/Anie.201909237 |
0.456 |
|
| 2019 |
Hofstetter A, Balodis M, Paruzzo FM, Widdifield CM, Stevanato G, Pinon AC, Bygrave PJ, Day GM, Emsley L. Rapid structure determination of molecular solids using chemical shifts directed by unambiguous prior constraints. Journal of the American Chemical Society. PMID 31117663 DOI: 10.1021/Jacs.9B03908 |
0.481 |
|
| 2019 |
McDonagh D, Skylaris CK, Day GM. Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction. Journal of Chemical Theory and Computation. PMID 30817152 DOI: 10.1021/acs.jctc.9b00038 |
0.405 |
|
| 2019 |
Dudek MK, Day GM. Explaining crystallization preferences of two polyphenolic diastereoisomers by crystal structure prediction Crystengcomm. 21: 2067-2079. DOI: 10.1039/C8CE01783B |
0.486 |
|
| 2019 |
Dybeck EC, McMahon DP, Day GM, Shirts MR. Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature Crystal Growth & Design. 19: 5568-5580. DOI: 10.1021/Acs.Cgd.9B00476 |
0.461 |
|
| 2018 |
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Brandenburg JG, Braun DE, Burger V, Burow A, Collins C, Cooper A, Day GM, Deringer VL, Dyer MS, Hare A, Jelfs KE, et al. Structure searching methods: general discussion. Faraday Discussions. PMID 30307457 DOI: 10.1039/C8Fd90030B |
0.469 |
|
| 2018 |
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Bowskill D, Brandenburg JG, Braun DE, Burger V, Cole J, Cruz-Cabeza AJ, Day GM, Deringer VL, Guo R, Hare A, Helfferich J, et al. Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion. Faraday Discussions. PMID 30302459 DOI: 10.1039/C8Fd90031K |
0.672 |
|
| 2018 |
Burger V, Claeyssens F, Davies DW, Day GM, Dyer MS, Hare A, Li Y, Mellot-Draznieks C, Mitchell JBO, Mohamed S, Oganov AR, Price SL, Ruggiero M, Ryder MR, Sastre G, et al. Applications of crystal structure prediction - inorganic and network structures: general discussion. Faraday Discussions. PMID 30298165 DOI: 10.1039/C8Fd90034E |
0.676 |
|
| 2018 |
Adjiman CS, Brandenburg JG, Braun DE, Cole J, Collins C, Cooper AI, Cruz-Cabeza AJ, Day GM, Dudek M, Hare A, Iuzzolino L, McKay D, Mitchell JBO, Mohamed S, Neelamraju S, et al. Applications of crystal structure prediction - organic molecular structures: general discussion. Faraday Discussions. PMID 30285020 DOI: 10.1039/C8Fd90032A |
0.711 |
|
| 2018 |
LeBlanc LM, Dale SG, Taylor CR, Becke AD, Day GM, Johnson ER. Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals. Angewandte Chemie (International Ed. in English). PMID 30248221 DOI: 10.1002/Anie.201809381 |
0.374 |
|
| 2018 |
McMahon DP, Stephenson A, Chong SY, Little MA, Jones JTA, Cooper AI, Day GM. Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage. Faraday Discussions. PMID 30083695 DOI: 10.1039/C8Fd00031J |
0.49 |
|
| 2018 |
Jie K, Liu M, Zhou Y, Little MA, Pulido A, Chong SY, Stephenson A, Hughes AR, Sakakibara F, Ogoshi T, Blanc F, Day GM, Huang F, Cooper AI. Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[n]arene Crystals. Journal of the American Chemical Society. PMID 29754488 DOI: 10.1021/Jacs.8B02621 |
0.421 |
|
| 2018 |
Musil F, De S, Yang J, Campbell JE, Day GM, Ceriotti M. Machine learning for the structure-energy-property landscapes of molecular crystals. Chemical Science. 9: 1289-1300. PMID 29675175 DOI: 10.1039/C7Sc04665K |
0.482 |
|
| 2018 |
Spackman P, Day G. Applying fast, accurate lattice energies for molecular crystal structure prediction using CrystalExplorer model energies Acta Crystallographica Section A. 74. DOI: 10.1107/S205327331808974X |
0.43 |
|
| 2018 |
Pinter EN, Cantrell LS, Day GM, Wheeler KA. Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry Crystengcomm. 20: 4213-4220. DOI: 10.1039/C8Ce00791H |
0.306 |
|
| 2018 |
Yang J, De S, Campbell JE, Li S, Ceriotti M, Day GM. Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction Chemistry of Materials. 30: 4361-4371. DOI: 10.1021/Acs.Chemmater.8B01621 |
0.495 |
|
| 2017 |
Day GM, Cooper AI. Energy-Structure-Function Maps: Cartography for Materials Discovery. Advanced Materials (Deerfield Beach, Fla.). PMID 29205536 DOI: 10.1002/Adma.201704944 |
0.495 |
|
| 2017 |
Slater AG, Reiss PS, Pulido A, Little MA, Holden DL, Chen L, Chong SY, Alston BM, Clowes R, Haranczyk M, Briggs ME, Hasell T, Day GM, Cooper AI. Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages. Acs Central Science. 3: 734-742. PMID 28776015 DOI: 10.1021/Acscentsci.7B00145 |
0.366 |
|
| 2017 |
Foster JA, Damodaran KK, Maurin A, Day GM, Thompson HPG, Cameron GJ, Bernal JC, Steed JW. Pharmaceutical polymorph control in a drug-mimetic supramolecular gel. Chemical Science. 8: 78-84. PMID 28451150 DOI: 10.1039/C6Sc04126D |
0.359 |
|
| 2017 |
Pulido A, Chen L, Kaczorowski T, Holden D, Little MA, Chong SY, Slater BJ, McMahon DP, Bonillo B, Stackhouse CJ, Stephenson A, Kane CM, Clowes R, Hasell T, Cooper AI, ... Day GM, et al. Functional materials discovery using energy-structure-function maps. Nature. PMID 28329756 DOI: 10.1038/Nature21419 |
0.5 |
|
| 2017 |
Selent M, Nyman J, Roukala J, Ilczyszyn M, Oilunkaniemi R, Bygrave PJ, Laitinen R, Jokisaari J, Day GM, Lantto P. Clathrate structure determination by combining crystal structure prediction with computational and experimental ¹²⁹Xe NMR spectroscopy. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28111848 DOI: 10.1002/chem.201604797 |
0.446 |
|
| 2017 |
Slater AG, Little MA, Pulido A, Chong SY, Holden D, Chen L, Morgan C, Wu X, Cheng G, Clowes R, Briggs ME, Hasell T, Jelfs KE, Day GM, Cooper AI. Reticular synthesis of porous molecular 1D nanotubes and 3D networks. Nature Chemistry. 9: 17-25. PMID 27995921 DOI: 10.1038/Nchem.2663 |
0.38 |
|
| 2017 |
Campbell JE, Yang J, Day GM. Predicted energy–structure–function maps for the evaluation of small molecule organic semiconductors Journal of Materials Chemistry C. 5: 7574-7584. DOI: 10.1039/C7TC02553J |
0.339 |
|
| 2017 |
Nartowski KP, Ramalhete SM, Martin PC, Foster JS, Heinrich M, Eddleston MD, Green HR, Day GM, Khimyak YZ, Lloyd GO. The Plot Thickens: Gelation by Phenylalanine in Water and Dimethyl Sulfoxide Crystal Growth & Design. 17: 4100-4109. DOI: 10.1021/Acs.Cgd.7B00213 |
0.352 |
|
| 2017 |
Selent M, Nyman J, Roukala J, Ilczyszyn M, Oilunkaniemi R, Bygrave PJ, Laitinen R, Jokisaari J, Day GM, Lantto P. Inside Back Cover: Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129
Xe NMR Spectroscopy (Chem. Eur. J. 22/2017) Chemistry - a European Journal. 23: 5386-5386. DOI: 10.1002/CHEM.201700348 |
0.422 |
|
| 2016 |
Hartman JD, Day GM, Beran GJ. Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions. Crystal Growth & Design. 16: 6479-6493. PMID 27829821 DOI: 10.1021/acs.cgd.6b01157 |
0.33 |
|
| 2016 |
Nyman J, Day GM. Modelling temperature-dependent properties of polymorphic organic molecular crystals. Physical Chemistry Chemical Physics : Pccp. PMID 27812563 DOI: 10.1039/c6cp05447a |
0.414 |
|
| 2016 |
Pyzer-Knapp EO, Thompson HP, Day GM. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 477-87. PMID 27484370 DOI: 10.1107/S2052520616007708 |
0.791 |
|
| 2016 |
Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, ... ... Day GM, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447 |
0.634 |
|
| 2016 |
Day GM, Görbitz CH. Introduction to the special issue on crystal structure prediction. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 435-6. PMID 27484366 DOI: 10.1107/S2052520616012348 |
0.463 |
|
| 2016 |
Arhangelskis M, Eddleston MD, Reid DG, Day GM, Bučar DK, Morris AJ, Jones W. Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27303817 DOI: 10.1002/Chem.201601340 |
0.67 |
|
| 2016 |
Piana F, Case DH, Ramalhete SM, Pileio G, Facciotti M, Day GM, Khimyak YZ, Angulo J, Brown RC, Gale PA. Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR. Soft Matter. PMID 27020261 DOI: 10.1039/C6Sm00607H |
0.343 |
|
| 2016 |
Case DH, Campbell JE, Bygrave PJ, Day GM. Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling. Journal of Chemical Theory and Computation. 12: 910-24. PMID 26716361 DOI: 10.1021/acs.jctc.5b01112 |
0.484 |
|
| 2016 |
Nyman J, Day GM. Lattice vibrations in molecular crystals: polymorphism and phase transitions Acta Crystallographica Section a Foundations and Advances. 72: s127-s127. DOI: 10.1107/S2053273316098119 |
0.307 |
|
| 2016 |
Banerjee R, Day GM, Friščić T, Zhang H. 2016 New talent: crystal engineering at its biggest and strongest Crystengcomm. 18: 3963-3967. DOI: 10.1039/C6Ce90060G |
0.544 |
|
| 2015 |
Cooper TG, Hejczyk KE, Jones W, Day GM. Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine. Journal of Chemical Theory and Computation. 4: 1795-805. PMID 26620182 DOI: 10.1021/Ct800195G |
0.696 |
|
| 2015 |
Fredj AB, Day GM. Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations. Journal of Molecular Modeling. 21: 211. PMID 26224602 DOI: 10.1007/s00894-015-2756-4 |
0.509 |
|
| 2015 |
Hoxha K, Case DH, Day GM, Prior TJ. Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation Crystengcomm. 17: 7130-7141. DOI: 10.1039/C5Ce01286D |
0.453 |
|
| 2015 |
Eddleston MD, Hejczyk KE, Cassidy AMC, Thompson HPG, Day GM, Jones W. Highly unusual triangular crystals of theophylline: The influence of solvent on the growth rates of polar crystal faces Crystal Growth and Design. 15: 2514-2523. DOI: 10.1021/Acs.Cgd.5B00295 |
0.66 |
|
| 2014 |
Bygrave PJ, Case DH, Day GM. Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry? Faraday Discussions. 170: 41-57. PMID 25408946 DOI: 10.1039/c3fd00162h |
0.422 |
|
| 2014 |
Hasell T, Culshaw JL, Chong SY, Schmidtmann M, Little MA, Jelfs KE, Pyzer-Knapp EO, Shepherd H, Adams DJ, Day GM, Cooper AI. Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents. Journal of the American Chemical Society. 136: 1438-48. PMID 24410310 DOI: 10.1021/Ja409594S |
0.812 |
|
| 2014 |
Day G. Insight from energy surfaces: structure prediction by lattice energy exploration Acta Crystallographica Section a Foundations and Advances. 70: C28-C28. DOI: 10.1107/S2053273314099719 |
0.535 |
|
| 2014 |
Widdifield C, Baias M, Dumez J, Svensson PH, Thompson H, Schantz S, Day G, Emsley L. Powder Crystallography by Combining NMR and Crystal Structure Predictions Acta Crystallographica Section a Foundations and Advances. 70: C136-C136. DOI: 10.1107/S2053273314098635 |
0.366 |
|
| 2014 |
Pulido A, Liu M, Reiss P, Slater A, Chong S, Little M, Hasell T, Briggs M, Cooper A, Day G. Towards computer-guided tuning of the crystal packing of porous organic cages Acta Crystallographica Section a Foundations and Advances. 70: C667-C667. DOI: 10.1107/S2053273314093322 |
0.563 |
|
| 2014 |
Campbell J, Day G. Structure prediction of N-heteroacenes as potential organic semiconductors Acta Crystallographica Section a Foundations and Advances. 70: C1621-C1621. DOI: 10.1107/S2053273314083788 |
0.374 |
|
| 2014 |
Nyman J, Day G. Predicting Porous Molecular Crystals and Clathrates Acta Crystallographica Section a Foundations and Advances. 70: C1625-C1625. DOI: 10.1107/S2053273314083740 |
0.515 |
|
| 2014 |
Thompson HPG, Day GM. Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape Chem. Sci.. 5: 3173-3182. DOI: 10.1039/C4SC01132E |
0.46 |
|
| 2014 |
Pyzer-Knapp EO, Thompson HPG, Schiffmann F, Jelfs KE, Chong SY, Little MA, Cooper AI, Day GM. Predicted crystal energy landscapes of porous organic cages Chemical Science. 5: 2235-2245. DOI: 10.1039/C4Sc00095A |
0.835 |
|
| 2013 |
Baias M, Dumez JN, Svensson PH, Schantz S, Day GM, Emsley L. De novo determination of the crystal structure of a large drug molecule by crystal structure prediction-based powder NMR crystallography. Journal of the American Chemical Society. 135: 17501-7. PMID 24168679 DOI: 10.1021/Ja4088874 |
0.48 |
|
| 2013 |
Jelfs KE, Eden EG, Culshaw JL, Shakespeare S, Pyzer-Knapp EO, Thompson HP, Bacsa J, Day GM, Adams DJ, Cooper AI. In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions. Journal of the American Chemical Society. 135: 9307-10. PMID 23745577 DOI: 10.1021/Ja404253J |
0.773 |
|
| 2013 |
Eddleston MD, Hejczyk KE, Bithell EG, Day GM, Jones W. Determination of the crystal structure of a new polymorph of theophylline. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 7883-8. PMID 23592497 DOI: 10.1002/Chem.201204369 |
0.677 |
|
| 2013 |
Eddleston MD, Hejczyk KE, Bithell EG, Day GM, Jones W. Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 7874-82. PMID 23592444 DOI: 10.1002/Chem.201204368 |
0.66 |
|
| 2013 |
Baias M, Widdifield CM, Dumez JN, Thompson HP, Cooper TG, Salager E, Bassil S, Stein RS, Lesage A, Day GM, Emsley L. Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy. Physical Chemistry Chemical Physics : Pccp. 15: 8069-80. PMID 23503809 DOI: 10.1039/C3Cp41095A |
0.458 |
|
| 2013 |
Brewer AY, Friscic T, Day GM, Overvoorde LM, Parker JE, Richardson CN, Clarke SM. The monolayer structure of 1,2-bis(4-pyridyl)ethylene physisorbed on a graphite surface Molecular Physics. 111: 73-79. DOI: 10.1080/00268976.2012.702229 |
0.54 |
|
| 2013 |
Bu?ar DK, Day GM, Halasz I, Zhang GGZ, Sander JRG, Reid DG, Macgillivray LR, Duer MJ, Jones W. The curious case of (caffeine)·(benzoic acid): How heteronuclear seeding allowed the formation of an elusive cocrystal Chemical Science. 4: 4417-4425. DOI: 10.1039/C3Sc51419F |
0.564 |
|
| 2013 |
Eddleston MD, Patel B, Day GM, Jones W. Cocrystallization by Freeze-Drying: Preparation of Novel Multicomponent Crystal Forms Crystal Growth & Design. 13: 4599-4606. DOI: 10.1021/Cg401179S |
0.589 |
|
| 2012 |
Görbitz CH, Törnroos KW, Day GM. Single-crystal investigation of L-tryptophan with Z' = 16. Acta Crystallographica. Section B, Structural Science. 68: 549-57. PMID 22992800 DOI: 10.1107/S0108768112033484 |
0.416 |
|
| 2012 |
Day GM, Pyzer-Knapp EO, Cooper TG, Jelfs KE, Cooper AI. Towards the computation-led design of porous molecular crystals Acta Crystallographica Section a Foundations of Crystallography. 68: s108-s108. DOI: 10.1107/S0108767312097917 |
0.796 |
|
| 2012 |
Eddleston MD, Hejczyk KE, Bithell EG, Day GM, Jones W. A novel approach to crystal structure determination for organic compounds Acta Crystallographica Section a Foundations of Crystallography. 68: s109-s109. DOI: 10.1107/S0108767312097899 |
0.641 |
|
| 2012 |
Görbitz CH, Törnroos KW, Day GM. Finally: the crystal structure ofL-tryptophan Acta Crystallographica Section a Foundations of Crystallography. 68: s114-s114. DOI: 10.1107/S0108767312097796 |
0.472 |
|
| 2012 |
Galcera J, Friščić T, Hejczyk KE, Fábián L, Clarke SM, Day GM, Molins E, Jones W. Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities Crystengcomm. 14: 7898-7906. DOI: 10.1039/C2Ce25550B |
0.664 |
|
| 2012 |
Yan D, Delori A, Lloyd GO, Patel B, Friščić T, Day GM, Bučar DK, Jones W, Lu J, Wei M, Evans DG, Duan X. Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals Crystengcomm. 14: 5121-5123. DOI: 10.1039/C2Ce25217A |
0.709 |
|
| 2011 |
Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, et al. Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test. Acta Crystallographica. Section B, Structural Science. 67: 535-51. PMID 22101543 DOI: 10.1107/S0108768111042868 |
0.604 |
|
| 2011 |
Yan D, Delori A, Lloyd GO, Friš?i? T, Day GM, Jones W, Lu J, Wei M, Evans DG, Duan X. A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials. Angewandte Chemie (International Ed. in English). 50: 12483-6. PMID 22065645 DOI: 10.1002/Anie.201106391 |
0.51 |
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| 2011 |
Jones JT, Hasell T, Wu X, Bacsa J, Jelfs KE, Schmidtmann M, Chong SY, Adams DJ, Trewin A, Schiffman F, Cora F, Slater B, Steiner A, Day GM, Cooper AI. Modular and predictable assembly of porous organic molecular crystals. Nature. 474: 367-71. PMID 21677756 DOI: 10.1038/Nature10125 |
0.357 |
|
| 2011 |
Cruz-Cabeza AJ, Day GM, Jones W. Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine. Physical Chemistry Chemical Physics : Pccp. 13: 12808-16. PMID 21670828 DOI: 10.1039/C1Cp20927B |
0.661 |
|
| 2011 |
Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PT, Day GM, Cruz-Cabeza AJ. Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction. International Journal of Pharmaceutics. 418: 168-78. PMID 21497184 DOI: 10.1016/J.Ijpharm.2011.03.058 |
0.608 |
|
| 2011 |
Jones JT, Holden D, Mitra T, Hasell T, Adams DJ, Jelfs KE, Trewin A, Willock DJ, Day GM, Bacsa J, Steiner A, Cooper AI. On-off porosity switching in a molecular organic solid. Angewandte Chemie (International Ed. in English). 50: 749-53. PMID 21226169 DOI: 10.1002/Anie.201006030 |
0.303 |
|
| 2011 |
Day GM, Pyzer-Knapp EO, Jelfs KE, Cooper AI. Crystal energy landscapes of intrinsically porous molecules Acta Crystallographica Section a Foundations of Crystallography. 67: C251-C252. DOI: 10.1107/S0108767311093718 |
0.808 |
|
| 2011 |
Day GM. Current approaches to predicting molecular organic crystal structures Crystallography Reviews. 17: 3-52. DOI: 10.1080/0889311X.2010.517526 |
0.445 |
|
| 2011 |
Friščić T, Day GM. Dynamic behaviour in the solid state Crystengcomm. 13: 4303-4303. DOI: 10.1039/C1Ce90037D |
0.406 |
|
| 2011 |
Belenguer AM, Friš?i? T, Day GM, Sanders JKM. Solid-state dynamic combinatorial chemistry: Reversibility and thermodynamic product selection in covalent mechanosynthesis Chemical Science. 2: 696-700. DOI: 10.1039/C0Sc00533A |
0.327 |
|
| 2011 |
Friščić T, Reid DG, Day GM, Duer MJ, Jones W. Effect of fluorination on molecular conformation in the solid state: Tuning the conformation of cocrystal formers Crystal Growth and Design. 11: 972-981. DOI: 10.1021/Cg1016388 |
0.71 |
|
| 2010 |
Li R, Zeitler JA, Tomerini D, Parrott EP, Gladden LF, Day GM. A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid. Physical Chemistry Chemical Physics : Pccp. 12: 5329-40. PMID 21491656 DOI: 10.1039/B926536H |
0.302 |
|
| 2010 |
Schmidt MU, Paulus EF, Rademacher N, Day GM. Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones. Acta Crystallographica. Section B, Structural Science. 66: 515-26. PMID 20841919 DOI: 10.1107/S0108768110028247 |
0.487 |
|
| 2010 |
Price SL, Leslie M, Welch GW, Habgood M, Price LS, Karamertzanis PG, Day GM. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. Physical Chemistry Chemical Physics : Pccp. 12: 8478-90. PMID 20607186 DOI: 10.1039/C004164E |
0.638 |
|
| 2010 |
Görbitz CH, Dalhus B, Day GM. Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals. Physical Chemistry Chemical Physics : Pccp. 12: 8466-77. PMID 20461256 DOI: 10.1039/c004055j |
0.437 |
|
| 2010 |
Cruz-Cabeza AJ, Karki S, Fábián L, Friscić T, Day GM, Jones W. Predicting stoichiometry and structure of solvates. Chemical Communications (Cambridge, England). 46: 2224-6. PMID 20234913 DOI: 10.1039/B922955H |
0.683 |
|
| 2010 |
Salager E, Day GM, Stein RS, Pickard CJ, Elena B, Emsley L. Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy. Journal of the American Chemical Society. 132: 2564-6. PMID 20136091 DOI: 10.1021/Ja909449K |
0.405 |
|
| 2010 |
Adams DJ, Morris K, Chen L, Serpell LC, Bacsa J, Day GM. The delicate balance between gelation and crystallisation: structural and computational investigations Soft Matter. 6: 4144. DOI: 10.1039/C0Sm00409J |
0.395 |
|
| 2010 |
Day GM, Cooper TG. Crystal packing predictions of the alpha-amino acids: Methods assessment and structural observations Crystengcomm. 12: 2443-2453. DOI: 10.1039/c002213f |
0.55 |
|
| 2009 |
Cruz-Cabeza AJ, Day GM, Jones W. Predicting inclusion behaviour and framework structures in organic crystals. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 13033-40. PMID 19876969 DOI: 10.1002/Chem.200901703 |
0.727 |
|
| 2009 |
Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SX, Tan JS, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, et al. Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test. Acta Crystallographica. Section B, Structural Science. 65: 107-25. PMID 19299868 DOI: 10.1107/S0108768109004066 |
0.682 |
|
| 2009 |
Day G, Cruz-Cabeza A. Predicting solvent inclusion in molecular crystal structures Acta Crystallographica Section a Foundations of Crystallography. 65: s106-s106. DOI: 10.1107/S010876730909792X |
0.493 |
|
| 2009 |
Parrott EPJ, Zeitler JA, Friščić T, Pepper M, Jones W, Day GM, Gladden LF. Testing the sensitivity of terahertz spectroscopy to changes in molecular and supramolecular structure: A study of structurally similar cocrystal Crystal Growth and Design. 9: 1452-1460. DOI: 10.1021/Cg8008893 |
0.703 |
|
| 2009 |
Karki S, FrisÌcÌicÌ T, Fábián L, Laity PR, Day GM, Jones W. Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol Advanced Materials. 21: 3905-3909. DOI: 10.1002/Adma.200900533 |
0.555 |
|
| 2008 |
Cruz-Cabeza AJ, Day GM, Jones W. Towards prediction of stoichiometry in crystalline multicomponent complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 8830-6. PMID 18752227 DOI: 10.1002/Chem.200800668 |
0.694 |
|
| 2008 |
Karamertzanis PG, Day GM, Welch GW, Kendrick J, Leusen FJ, Neumann MA, Price SL. Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs. The Journal of Chemical Physics. 128: 244708. PMID 18601366 DOI: 10.1063/1.2937446 |
0.591 |
|
| 2008 |
Palmer DS, Llinàs A, Morao I, Day GM, Goodman JM, Glen RC, Mitchell JB. Predicting intrinsic aqueous solubility by a thermodynamic cycle. Molecular Pharmaceutics. 5: 266-79. PMID 18290628 DOI: 10.1021/Mp7000878 |
0.516 |
|
| 2008 |
Burley JC, Gilmour R, Prior TJ, Day GM. Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study. Acta Crystallographica. Section C, Crystal Structure Communications. 64: o10-4. PMID 18216449 DOI: 10.1107/S0108270107051396 |
0.309 |
|
| 2008 |
Li R, Day GM, Parrott EPJ, Zeitler JA, Gladden LF. Modelling the effect of hydrogen positions on the lattice dynamics calculations of terahertz spectra of benzoic acid 33rd International Conference On Infrared and Millimeter Waves and the 16th International Conference On Terahertz Electronics, 2008, Irmmw-Thz 2008. DOI: 10.1109/ICIMW.2008.4665776 |
0.317 |
|
| 2008 |
Parrott EPJ, Zeitler JA, Friščić T, Pepper M, Jones W, Day GM, Gladden LF. Probing solids through THz spectroscopy: Differentiation of chiral and racemic forms of isostructural and non-isostructural cocrystals 33rd International Conference On Infrared and Millimeter Waves and the 16th International Conference On Terahertz Electronics, 2008, Irmmw-Thz 2008. DOI: 10.1109/ICIMW.2008.4665756 |
0.489 |
|
| 2008 |
Parrott EPJ, Zeitler JA, Friščić T, Day GM, Pepper M, Jones W, Gladden LF. Using terahertz time-domain-spectroscopy to follow the kinetics and mechanism of cocrystal formation 33rd International Conference On Infrared and Millimeter Waves and the 16th International Conference On Terahertz Electronics, 2008, Irmmw-Thz 2008. DOI: 10.1109/ICIMW.2008.4665754 |
0.421 |
|
| 2008 |
Day G, Li R, Parrott E, Zeitler J, Gladden L. Computational studies of relationships between structure and lattice dynamics in organic crystals Acta Crystallographica Section a Foundations of Crystallography. 64: C421-C421. DOI: 10.1107/S0108767308086509 |
0.405 |
|
| 2007 |
Cruz Cabeza AJ, Day GM, Motherwell WD, Jones W. Solvent inclusion in form II carbamazepine. Chemical Communications (Cambridge, England). 1600-2. PMID 17530072 DOI: 10.1039/B701299C |
0.484 |
|
| 2007 |
Day GM, S Motherwell WD, Jones W. A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital. Physical Chemistry Chemical Physics : Pccp. 9: 1693-704. PMID 17396181 DOI: 10.1039/B612190J |
0.722 |
|
| 2007 |
Nguyen KL, Friscić T, Day GM, Gladden LF, Jones W. Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation. Nature Materials. 6: 206-9. PMID 17322867 DOI: 10.1038/Nmat1848 |
0.684 |
|
| 2007 |
Cruz Cabeza AJ, Day GM, Motherwell WD, Jones W. Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals. Journal of the American Chemical Society. 128: 14466-7. PMID 17090023 DOI: 10.1021/Ja065845A |
0.717 |
|
| 2007 |
Day GM. The blind tests of crystal structure prediction. 15 years of development: where are we now? Acta Crystallographica Section a Foundations of Crystallography. 63: s37-s37. DOI: 10.1107/S0108767307099187 |
0.407 |
|
| 2007 |
Cruz Cabeza AJ, Day GM, Motherwell WDS, Jones W. Predicting and engineering inclusion frameworks Acta Crystallographica Section a Foundations of Crystallography. 63: s47-s47. DOI: 10.1107/S0108767307098960 |
0.48 |
|
| 2007 |
Hejczyk KE, Day GM, Jones W. Can crystal structure prediction predict whether a salt or a cocrystal will be formed? Acta Crystallographica Section a Foundations of Crystallography. 63: s163-s163. DOI: 10.1107/S0108767307096328 |
0.656 |
|
| 2007 |
Cooper TG, Jones W, Motherwell WDS, Day GM. Database guided conformation selection in crystal structure prediction of alanine Crystengcomm. 9: 595. DOI: 10.1039/B702136D |
0.719 |
|
| 2007 |
Cruz Cabeza AJ, Pidcock E, Day GM, Motherwell WDS, Jones W. Space group selection for crystal structure prediction of solvates Crystengcomm. 9: 556. DOI: 10.1039/B702073B |
0.644 |
|
| 2007 |
Cruz Cabeza AJ, Day GM, Motherwell WDS, Jones W. Importance of Molecular Shape for the Overall Stability of Hydrogen Bond Motifs in the Crystal Structures of Various Carbamazepine-Type Drug Molecules Crystal Growth & Design. 7: 100-107. DOI: 10.1021/Cg060504U |
0.662 |
|
| 2006 |
Day GM, Zeitler JA, Jones W, Rades T, Taday PF. Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine. The Journal of Physical Chemistry. B. 110: 447-56. PMID 16471555 DOI: 10.1021/Jp055439Y |
0.572 |
|
| 2006 |
Day GM. Computational investigations of the influence of polymorphism on the lattice dynamics of molecular organic crystals Acta Crystallographica Section a Foundations of Crystallography. 62: s111-s111. DOI: 10.1107/S0108767306097789 |
0.369 |
|
| 2006 |
Cooper TG, Day GM, Jones W, Motherwell WDS. Crystal structure prediction of the series of α-amino acids Acta Crystallographica Section a Foundations of Crystallography. 62: s229-s229. DOI: 10.1107/S0108767306095432 |
0.622 |
|
| 2006 |
Cruz-Cabeza AJ, Day GM, Motherwell WDS, Jones W. Importance of molecular shape in the overall stability of hydrogen bond motifs in the crystal structures of various carbamazepine type drugs Acta Crystallographica Section a Foundations of Crystallography. 62: s229-s229. DOI: 10.1107/S0108767306095420 |
0.622 |
|
| 2006 |
Day GM, van de Streek J, Bonnet A, Burley JC, Jones W, Motherwell WDS. Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs Crystal Growth & Design. 6: 2301-2307. DOI: 10.1021/Cg060179A |
0.705 |
|
| 2006 |
Cruz Cabeza AJ, Day GM, Motherwell WDS, Jones W. Amide Pyramidalization in Carbamazepine: A Flexibility Problem in Crystal Structure Prediction? Crystal Growth & Design. 6: 1858-1866. DOI: 10.1021/Cg0601756 |
0.703 |
|
| 2005 |
Day GM, Trask AV, Motherwell WD, Jones W. Investigating the latent polymorphism of maleic acid. Chemical Communications (Cambridge, England). 54-6. PMID 16353090 DOI: 10.1039/B513442K |
0.495 |
|
| 2005 |
Day GM, Motherwell WD, Ammon HL, Boerrigter SX, Della Valle RG, Venuti E, Dzyabchenko A, Dunitz JD, Schweizer B, van Eijck BP, Erk P, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DW, et al. A third blind test of crystal structure prediction. Acta Crystallographica. Section B, Structural Science. 61: 511-27. PMID 16186652 DOI: 10.1107/S0108768105016563 |
0.674 |
|
| 2005 |
Day GM. Assessing lattice energy minimisation for crystal structure prediction Acta Crystallographica Section a Foundations of Crystallography. 61: c96-c96. DOI: 10.1107/S0108767305095917 |
0.452 |
|
| 2005 |
Day GM, Motherwell WDS, Jones W. Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules: Atomic Multipoles versus Point Charges Crystal Growth & Design. 5: 1023-1033. DOI: 10.1021/Cg049651N |
0.68 |
|
| 2005 |
Oswald IDH, Allan DR, Day GM, Motherwell WDS, Parsons S. Realizing Predicted Crystal Structures at Extreme Conditions: The Low-Temperature and High-Pressure Crystal Structures of 2-Chlorophenol and 4-Fluorophenol Crystal Growth & Design. 5: 1055-1071. DOI: 10.1021/Cg049647B |
0.312 |
|
| 2004 |
Day GM, Motherwell S. The 2004 blind test of crystal structure prediction Acta Crystallographica Section a Foundations of Crystallography. 60: s63-s63. DOI: 10.1107/S0108767304098769 |
0.435 |
|
| 2004 |
Day GM, Chisholm J, Shan N, Motherwell WDS, Jones W. An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures Crystal Growth & Design. 4: 1327-1340. DOI: 10.1021/Cg0498148 |
0.693 |
|
| 2003 |
Day GM, Price SL. A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals. Journal of the American Chemical Society. 125: 16434-43. PMID 14692787 DOI: 10.1021/Ja0383625 |
0.559 |
|
| 2003 |
Day GM, Price SL, Leslie M. Atomistic calculations of phonon frequencies and thermodynamic quantities for crystals of rigid organic molecules Journal of Physical Chemistry B. 107: 10919-10933. DOI: 10.1021/Jp035125F |
0.585 |
|
| 2002 |
Day GM, Price SL. The use of accurate electrostatic models in crystal structure and property prediction Acta Crystallographica Section a Foundations of Crystallography. 58: c195-c195. DOI: 10.1107/S0108767302092814 |
0.633 |
|
| 2002 |
Anghel AT, Day GM, Price SL. A study of the known and hypothetical crystal structures of pyridine: Why are there four molecules in the asymmetric unit cell? Crystengcomm. 4: 348-355. DOI: 10.1039/B202084J |
0.669 |
|
| 2001 |
Beyer T, Day GM, Price SL. The prediction, morphology, and mechanical properties of the polymorphs of paracetamol. Journal of the American Chemical Society. 123: 5086-94. PMID 11457339 DOI: 10.1021/Ja0102787 |
0.636 |
|
| 2001 |
Day GM, Price SL, Leslie M. Elastic constant calculations for molecular organic crystals Crystal Growth and Design. 1: 13-27. DOI: 10.1021/Cg0055070 |
0.636 |
|
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