المؤلفون: Lily M Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S Abraham, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M Anstine, John E Anthony, Joseph E Arnold, Faezeh Bahrami, Michael A Bellucci, Gregory JO Beran, Rajni M Bhardwaj, Raffaello Bianco, Joanna A Bis, A Daniel Boese, James Bramley, Doris E Braun, Patrick WV Butler, Joseph Cadden, Stephen Carino, Ctirad Červinka, Eric J Chan, Chao Chang, Sarah M Clarke, Simon J Coles, Cameron J Cook, Richard I Cooper, Tom Darden, Graeme M Day, Wenda Deng, Hanno Dietrich, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P van Eijck, Mark Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Nikolaos Galanakis, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Johannes Hoja, John Hone, Richard Hong, Michal Hušák, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R Johnson, Ian Jones, KV Jovan Jose, Elena A Kabova, Adam Keates, Paul F Kelly, Jiří Klimeš, Veronika Kostková, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Ivor Lončarić, Joseph W Lubach, Jan Ludík, Alexander A Maryewski, Noa Marom, Hiroyuki Matsui, Alessandra Mattei, R Alex Mayo, John W Melkumov, Bruno Mladineo, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Artem R Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Sean Parkin, Antonio Parunov, Rafał Podeszwa, Alastair JA Price, Louise S Price, Sarah L Price, Michael R Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M Reutzel-Edens, Jutta Rogal, Marta J Ross, Adrian F Rumson, Ghazala Sadiq, Zeinab M Saeed, Alireza Salimi, Kiran Sasikumar, Sivakumar Sekharan, Kenneth Shankland, Baimei Shi, Xuekun Shi, Kotaro Shinohara, A Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J Sugden, Guangxu Sun, Krzysztof Szalewicz, Lu Tan, Kehan Tang, Frank Tarczynski, Christopher R Taylor, Alexandre Tkatchenko, Petr Touš, Mark E Tuckerman, Pablo A Unzueta, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J Wilkinson, Robert D Willacy, Lukasz Wojtas, Grahame R Woollam, Yi Yang, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Tian Zhou, Yunfei Zhou, Roman Zubatyuk, Jason C Cole

مصطلحات موضوعية: Analytical chemistry, Physical chemistry, Materials engineering, Inorganic & Nuclear Chemistry, Crystal structure prediction, Polymorphism, Lattice energy, Cambridge Structural Database, Blind test

Relation: 2134/27372090.v1; https://figshare.com/articles/journal_contribution/The_seventh_blind_test_of_crystal_structure_prediction_structure_ranking_methods/27372090

الاتاحة: https://figshare.com/articles/journal_contribution/The_seventh_blind_test_of_crystal_structure_prediction_structure_ranking_methods/27372090

المؤلفون: Jessica Patel, Zachary Leduc, Aaron Gabriel Nunez Avila, Joseph A. Glover, Kelin Wu, Yuxing Zhang, Jing Zhang, Xiaoting Zhai, Huize Jing, Alex M. Chen, Daniel Chartrand, Thierry Maris, Graeme M. Day, James D. Wuest

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Physiology, Pharmacology, Cancer, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, one reported earlier, little additional information, cl substituent replaced, adding small amounts, three analogues showed, single crystals suitable, partially hydrated structure, metastable forms could, already widely used, pitolisant hydrochloride could, metastable form iii, 1 , analogues pitolisant hydrochloride, metastable forms, pitolisant hydrochloride, synthesizing analogues, structural analogues, p <, hydrochloride salts, new forms, grew crystals

Relation: https://figshare.com/articles/journal_contribution/Exploring_Polymorphism_Hydrochloride_Salts_of_Pitolisant_and_Analogues/25050306

الاتاحة: https://doi.org/10.1021/acs.cgd.3c01245.s001
https://figshare.com/articles/journal_contribution/Exploring_Polymorphism_Hydrochloride_Salts_of_Pitolisant_and_Analogues/25050306

المؤلفون: Patrick W. V. Butler, Roohollah Hafizi, Graeme M. Day

مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, mostly reliable discrimination, highly automated workflow, crystal packing space, computational costs close, lattice energy minima, developed sampling methods, ab initio methods, mlips ), trained, trial crystal structures, final energy ranking, costly dft calculations, learned interatomic potentials, csp yields potentials, high computational cost, energy structures, learned potentials, methods allow, training mlips, accurately ranking, potential structures, wide range, primary challenge, often used, level solid

Relation: https://figshare.com/articles/journal_contribution/Machine-Learned_Potentials_by_Active_Learning_from_Organic_Crystal_Structure_Prediction_Landscapes/25076185

الاتاحة: https://doi.org/10.1021/acs.jpca.3c07129.s001
https://figshare.com/articles/journal_contribution/Machine-Learned_Potentials_by_Active_Learning_from_Organic_Crystal_Structure_Prediction_Landscapes/25076185

المؤلفون: Shiyue Yang, Graeme M. Day

المصدر: Communications Chemistry, Vol 5, Iss 1, Pp 1-13 (2022)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2399-3669

URL الوصول: https://doaj.org/article/2e58521eb768455993fef1001682a5cd

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

المصدر: Nature Communications, Vol 12, Iss 1, Pp 1-11 (2021)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/71f8b2e397da4bf38a2657164a8ccaf3

المؤلفون: Norbert M. Villeneuve (14264859), Joshua Dickman (14264862), Thierry Maris (1433518), Graeme M. Day (1297449), James D. Wuest (1433515)

مصطلحات موضوعية: Biochemistry, Biotechnology, Cancer, Computational Biology, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, structurally related compounds, computational modeling demonstrates, clear rules exist, two compounds, rules governing, computational methods, wide ranges, vary continuously, varied continuously, used single, similar enough, selected set, reliable predictions, ray diffraction, randomly replaced, normally crystallize, mixed crystals, mixed crystallization, crystal x, close agreement, certain ranges, allowed us

Relation: https://figshare.com/articles/journal_contribution/Seeking_Rules_Governing_Mixed_Molecular_Crystallization/21732726

الاتاحة: https://doi.org/10.1021/acs.cgd.2c00992.s001

المؤلفون: Norbert M. Villeneuve, Joshua Dickman, Thierry Maris, Graeme M. Day, James D. Wuest

المصدر: Crystal Growth & Design. 23:273-288

مصطلحات موضوعية: General Materials Science, General Chemistry, Condensed Matter Physics

وصف الملف: text

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50e7bcc928faea4eb841069fc925c727
https://doi.org/10.1021/acs.cgd.2c00992

المؤلفون: Anna G. Slater, Paul S. Reiss, Angeles Pulido, Marc A. Little, Daniel L. Holden, Linjiang Chen, Samantha Y. Chong, Ben M. Alston, Rob Clowes, Maciej Haranczyk, Michael E. Briggs, Tom Hasell, Graeme M. Day, Andrew I. Cooper

المصدر: ACS Central Science, Vol 3, Iss 7, Pp 734-742 (2017)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2374-7943; https://doaj.org/toc/2374-7951

URL الوصول: https://doaj.org/article/e47a95287b0346bc924ee5714525bcb9

المؤلفون: Rebecca J. Clements, Joshua Dickman, Jay Johal, Jennie Martin, Joseph Glover, Graeme M. Day

المصدر: MRS Bulletin. 47:1054-1062

مصطلحات موضوعية: General Materials Science, Physical and Theoretical Chemistry, Condensed Matter Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a09d6142bd3d12e77d42817c4b40626
https://doi.org/10.1557/s43577-022-00434-y

المؤلفون: Martins Balodis, Manuel Cordova, Albert Hofstetter, Graeme M. Day, Lyndon Emsley

المصدر: Journal of the American Chemical Society, 144 (16)

مصطلحات موضوعية: parameters, algorithm, Colloid and Surface Chemistry, nmr crystallography, General Chemistry, Biochemistry, structure prediction, powder crystallography, Catalysis

وصف الملف: application/application/pdf; text

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ac3592303bb1913ad916a42a39cdfab
https://doi.org/10.1021/jacs.1c13733

المؤلفون: Caitlin E. Shields, Xue Wang, Thomas Fellowes, Rob Clowes, Linjiang Chen, Graeme M. Day, Anna G. Slater, John W. Ward, Marc A. Little, Andrew I. Cooper

المصدر: Angewandte Chemie International Edition.

مصطلحات موضوعية: General Medicine, General Chemistry, Catalysis

وصف الملف: text

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09da84aead68d327a837c10ae360979a
https://doi.org/10.1002/anie.202303167

المؤلفون: Megan O’Shaughnessy, Peter R. Spackman, Marc A. Little, Luca Catalano, Alex James, Graeme M. Day, Andrew I. Cooper

المصدر: Chemical Communications. 58:13254-13257

مصطلحات موضوعية: Materials Chemistry, Metals and Alloys, Ceramics and Composites, General Chemistry, Catalysis, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials

وصف الملف: text

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d5040b768e47b228c71e2ea45ac61f6
https://doi.org/10.1039/d2cc04682b

المؤلفون: Patrick W. V. Butler, Graeme M. Day

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::88017d74c7946d6b3781a66d2ef082ec
https://doi.org/10.26434/chemrxiv-2022-jmd78

المؤلفون: Qiang Zhu, Jay Johal, Daniel E. Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy Kurlin, Graeme M. Day, Marc A. Little, Andrew I. Cooper

المصدر: Journal of the American Chemical Society. 144(22)

مصطلحات موضوعية: Colloid and Surface Chemistry, General Chemistry, Biochemistry, Catalysis

وصف الملف: text

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcefcc0e90dc739d2a29ec269ed8e384
https://pubmed.ncbi.nlm.nih.gov/35634799

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

المصدر: Journal of the American Chemical Society
Journal of the American Chemical Society, 2020, Vol.142(39), pp.16668-16680 [Peer Reviewed Journal]

مصطلحات موضوعية: Computer science, Chemistry, General Chemistry, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, Article, 0104 chemical sciences, Crystal structure prediction, Range (mathematics), Colloid and Surface Chemistry, High pressure, parasitic diseases, Significant risk, Biological system

وصف الملف: text; application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b61179ab492ee92a0e5c51adbfd7013
http://europepmc.org/articles/PMC7586337

المؤلفون: Aaron Gabriel, Nunez Avila, Benoît, Deschênes-Simard, Joseph E, Arnold, Mathieu, Morency, Daniel, Chartrand, Thierry, Maris, Gilles, Berger, Graeme M, Day, Stephen, Hanessian, James D, Wuest

المصدر: The Journal of organic chemistry. 87(10)

مصطلحات موضوعية: Biological Products, Explosive Agents, Nitrogen, Phthalazines, Crystallography, X-Ray

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::55edaf5bd81f1f20f84d5708157541fb
https://pubmed.ncbi.nlm.nih.gov/35504046

المؤلفون: Aaron Gabriel Nunez Avila, Benoît Deschênes-Simard, Joseph E. Arnold, Mathieu Morency, Daniel Chartrand, Thierry Maris, Gilles Berger, Graeme M. Day, Stephen Hanessian, James D. Wuest

مصطلحات موضوعية: Organic Chemistry

وصف الملف: text

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c97e245a30365ac8ec3294d897dbfbd1
https://eprints.soton.ac.uk/456937/

المؤلفون: Miloslav Torda, John Y. Goulermas, Vitaliy Kurlin, Graeme M. Day

مصطلحات موضوعية: Mathematics - Metric Geometry, Statistical Mechanics (cond-mat.stat-mech), FOS: Mathematics, Soft Condensed Matter (cond-mat.soft), FOS: Physical sciences, Metric Geometry (math.MG), Mathematical Physics (math-ph), Condensed Matter - Soft Condensed Matter, Condensed Matter - Statistical Mechanics, Mathematical Physics

وصف الملف: text

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4b7523e27a2ca6f5b5d4dda762c5071

المؤلفون: Shiyue Yang, Graeme M. Day

مصطلحات موضوعية: Maxima and minima, Crystal, Physics, Monte Carlo method, Intermolecular force, Energy landscape, Crystal structure, Algorithm, Energy (signal processing), Crystal structure prediction

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6dd88d9c509c30332cc4f403f20ffe39
https://doi.org/10.26434/chemrxiv-2021-jh6cj

المؤلفون: Edward O. Pyzer-Knapp, Linjiang Chen, Graeme M. Day, Andrew I. Cooper

المصدر: SCIENCE ADVANCES
Science Advances

مصطلحات موضوعية: Speedup, TheoryofComputation_COMPUTATIONBYABSTRACTDEVICES, Computer science, Property (programming), ComputingMethodologies_SIMULATIONANDMODELING, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, GeneralLiterature_MISCELLANEOUS, Computational science, Protocol (object-oriented programming), Research Articles, Virtual screening, Multidisciplinary, Bayesian optimization, SciAdv r-articles, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Chemistry, Workflow, ComputingMethodologies_PATTERNRECOGNITION, Computer Science, Central processing unit, 0210 nano-technology, Energy (signal processing), Research Article

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d1b603fe5bfbc94996ec907c831cbe8