المؤلفون: Yuanming Bai, Leslie Vogt-Maranto, Mark E. Tuckerman, William J. Glover

المصدر: Nature Communications, Vol 13, Iss 1, Pp 1-10 (2022)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

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

URL الوصول: https://doaj.org/article/6b65c84a74894e7ba7f96f20e89d7a8c

المؤلفون: Mihail Bogojeski, Leslie Vogt-Maranto, Mark E. Tuckerman, Klaus-Robert Müller, Kieron Burke

المصدر: Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

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

URL الوصول: https://doaj.org/article/d4bccd11d88747148712df68cb7f00dc

المؤلفون: Felix Brockherde, Leslie Vogt, Li Li, Mark E. Tuckerman, Kieron Burke, Klaus-Robert Müller

المصدر: Nature Communications, Vol 8, Iss 1, Pp 1-10 (2017)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

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

URL الوصول: https://doaj.org/article/5eb66063f9824f3e9aa4606612d626ee

المؤلفون: Bart Kahr, Kazuhiko Ishikawa, Leslie Vogt, Masaaki Ichiki, Nao Sakiyama, Sota Sato, Tomoro Kawatani, Toru Asahi, Yukana Terasawa, 一木 正聡, 佐藤 宗太, 寺沢 有果菜, 崎山 菜緒, 川谷 友郎, 朝日 透, 石川 和彦

المصدر: Meeting Abstracts of the Physical Society of Japan. 2020, :2289

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: Michael P. Metz (8662860), Muhammad Shahbaz (772838), Hongxing Song (9596962), Leslie Vogt-Maranto (6847922), Mark E. Tuckerman (1278969), Krzysztof Szalewicz (1268655)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Plant Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, without significantly compromising, sapt ­( dft, recently developed software, lowest lattice energy, functional theory description, experimentally observed structure, flexible molecules based, crystal structure predictions, based approach consists, intermolecular force field, crystal structure prediction, 4 ‑ amino, crystal structure, force field, rigid molecules, intermolecular potential, crystal structures, force fields, workflow led, using symmetry, structures using, seamlessly integrates, made two

Relation: https://figshare.com/articles/journal_contribution/Crystal_Structure_Predictions_for_4_Amino-2_3_6-trinitrophenol_Using_a_Tailor-Made_First-Principles-Based_Force_Field/19014560

الاتاحة: https://doi.org/10.1021/acs.cgd.1c01117.s001

المؤلفون: Tamar Zelovich, Leslie Vogt-Maranto, Cataldo Simari, Isabella Nicotera, Michael A. Hickner, Stephen J. Paddison, Chulsung Bae, Dario R. Dekel, Mark E. Tuckerman

المصدر: Chemistry of Materials. 34:2133-2145

مصطلحات موضوعية: General Chemical Engineering, Materials Chemistry, General Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c6faf66c5f8262c0a0540f3fdc6e444f
https://doi.org/10.1021/acs.chemmater.1c03594

المؤلفون: Michael P. Metz, Muhammad Shahbaz, Hongxing Song, Leslie Vogt-Maranto, Mark E. Tuckerman, Krzysztof Szalewicz

المصدر: Crystal Growth & Design. 22:1182-1195

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

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8629b82133d0a1608cc6a2c71f2a72c8
https://doi.org/10.1021/acs.cgd.1c01117

المؤلفون: Chunhua Hu, Mark E. Tuckerman, Bryan Erriah, Mengdi Qiu, Jingxiang Yang, Leslie Vogt-Maranto, Noalle Fellah, Xiaolong Zhu, Michael D. Ward, Yongfan Yang, Bart Kahr

المصدر: Journal of the American Chemical Society. 143:17144-17152

مصطلحات موضوعية: Aedes, biology, Culex, Chemistry, media_common.quotation_subject, fungi, Anopheles, General Chemistry, Environmental exposure, Insect, Nitro Compounds, biology.organism_classification, Biochemistry, Catalysis, Toxicology, Neonicotinoids, chemistry.chemical_compound, Colloid and Surface Chemistry, Pollinator, Imidacloprid, parasitic diseases, Drosophila, media_common

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::259e500566b61a64f29c0129ac12c68b
https://doi.org/10.1021/jacs.1c07610

المؤلفون: Yuanming Bai, Leslie Vogt-Maranto, Mark Tuckerman, William Glover

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7f295a19973d52e91bdb22e51ab88813
https://doi.org/10.26434/chemrxiv-2022-fkcqg

المؤلفون: Alessandra Mattei, Eric J. Chan, Ahmad Y. Sheikh, Leslie Vogt-Maranto, Richard S. Hong, Mark E. Tuckerman

المصدر: Crystal Growth & Design. 21:886-896

مصطلحات موضوعية: Materials science, 010405 organic chemistry, General Chemistry, Slip (materials science), 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, Molecular dynamics, Chemical physics, Phase (matter), General Materials Science, sense organs, skin and connective tissue diseases, Layer (electronics)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::47fb2a92f08d7f16d1b0207669317771
https://doi.org/10.1021/acs.cgd.0c01250

المؤلفون: Chao Li, Julian D. Gale, Andrew L. Rohl, Efi Efrati, Bart Kahr, Leslie Vogt-Maranto, Paolo Raiteri, Alexander G. Shtukenberg

المصدر: The Journal of Physical Chemistry C. 124:15616-15624

مصطلحات موضوعية: chemistry.chemical_classification, food and beverages, 02 engineering and technology, Polymer, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, law.invention, Crystal, Crystallography, General Energy, Polymorphism (materials science), chemistry, law, Physical and Theoretical Chemistry, Crystallization, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::3d969a632bb92609a3a5b4e6ae80c76f
https://doi.org/10.1021/acs.jpcc.0c04258

المؤلفون: Noalle Fellah, Michael D. Ward, Mark E. Tuckerman, Wenqian Xu, Eric J. Chan, Leslie Vogt-Maranto, Chao Li, Bart Kahr, Alexander G. Shtukenberg

المصدر: Crystal Growth & Design. 20:2670-2682

مصطلحات موضوعية: inorganic chemicals, 010405 organic chemistry, organic chemicals, celebrities, General Chemistry, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Small molecule, 0104 chemical sciences, Crystal structure prediction, celebrities.reason_for_arrest, Crystallography, chemistry.chemical_compound, chemistry, General Materials Science, Computational analysis, Benzamide, Single crystal, Disorderly conduct, Derivative (chemistry), Benzoic acid

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a057917c1ef86be10705521e286b57b2
https://doi.org/10.1021/acs.cgd.0c00096

المؤلفون: Bai,Yuanming, Leslie Vogt-Maranto, Mark E. Tuckerman, William J. Glover

Relation: https://doi.org/10.5281/zenodo.7064211; https://doi.org/10.5281/zenodo.7064212; oai:zenodo.org:7064212

الاتاحة: https://doi.org/10.5281/zenodo.7064212

المؤلفون: Mark E. Tuckerman, Chunhua Hu, Wenqian Xu, Melissa Tan, Bart Kahr, Leslie Vogt-Maranto, Jingxiang Yang, Eric J. Chan, Alexander G. Shtukenberg

المصدر: Crystal Growth & Design. 19:4070-4080

مصطلحات موضوعية: 010405 organic chemistry, Chemistry, digestive, oral, and skin physiology, Analgesic, Crystalline materials, Model system, General Chemistry, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, law.invention, Polymorphism (materials science), law, Organic chemistry, General Materials Science, sense organs, Crystallization, Antipyretic drugs

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8c9857c4c5a8a4321b295e398ef7bbd1
https://doi.org/10.1021/acs.cgd.9b00473

المؤلفون: Mark E. Tuckerman, Ren A. Wiscons, Hongxing Song, Leslie Vogt-Maranto, Adam J. Matzger

المصدر: The journal of physical chemistry letters. 11(22)

مصطلحات موضوعية: Physics, Molecular dynamics, Chemical physics, Intermolecular force, Entropy (information theory), Molecule, General Materials Science, Density functional theory, Crystal structure, Physical and Theoretical Chemistry, Adiabatic process, Cocrystal

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24234923782448c5b5dc15a84e3adbba
https://pubmed.ncbi.nlm.nih.gov/33141590

المؤلفون: Noalle Fellah, Yongfan Yang, Bryan Erriah, Chunhua Hu, Mengdi Qiu, Jingxiang Yang, Leslie Vogt-Maranto, Bart Kahr, Mark E. Tuckerman, Xiaolong Zhu, Michael D. Ward

المصدر: Journal of the American Chemical Society. 143:20525-20525

مصطلحات موضوعية: Crystal, chemistry.chemical_compound, Colloid and Surface Chemistry, chemistry, Imidacloprid, Pollinator, General Chemistry, Biological system, Biochemistry, Catalysis

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e63a44e9821e519bf7200b0f9504f92b
https://doi.org/10.1021/jacs.1c11855

المؤلفون: Mark E. Tuckerman, Leslie Vogt-Maranto, Klaus-Robert Müller, Mihail Bogojeski, Kieron Burke

المصدر: Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
Nature communications, vol 11, iss 1
Nature Communications

مصطلحات موضوعية: Computational chemistry, Science, Ab initio, General Physics and Astronomy, Machine learning, computer.software_genre, 01 natural sciences, Article, General Biochemistry, Genetics and Molecular Biology, Molecular dynamics, 0103 physical sciences, Leverage (statistics), Molecule, lcsh:Science, 010306 general physics, Quantum chemical, Multidisciplinary, 010304 chemical physics, business.industry, Computational science, General Chemistry, Homogeneous space, lcsh:Q, Density functional theory, Artificial intelligence, business, computer, Test data

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::229b711dd37d85f0574fec85fcb064c0
https://doi.org/10.26434/chemrxiv.8079917

المؤلفون: Kieron Burke, Mihail Bogojeski, Leslie Vogt-Maranto, Mueller K, Mark E. Tuckerman

مصطلحات موضوعية: business.industry, Ab initio, Electronic structure, Machine learning, computer.software_genre, Molecular dynamics, Robustness (computer science), Molecule, Density functional theory, Limit (mathematics), Artificial intelligence, business, Conformational isomerism, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::5716c0a86ee975aed74d21248be62af2
https://doi.org/10.26434/chemrxiv.8079917.v1

المؤلفون: Mark E. Tuckerman, Leslie Vogt, Elia Schneider

المصدر: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 72:542-550

مصطلحات موضوعية: Atmospheric pressure, Metals and Alloys, Energy landscape, 02 engineering and technology, Crystal structure, 010402 general chemistry, 021001 nanoscience & nanotechnology, Photochemistry, 01 natural sciences, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Crystal structure prediction, Gibbs free energy, chemistry.chemical_compound, symbols.namesake, Molecular dynamics, chemistry, Polymorphism (materials science), Chemical physics, Materials Chemistry, symbols, 0210 nano-technology, Naphthalene

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::4f09dd896eb938b6e25b9d8f32b59e8c
https://doi.org/10.1107/s2052520616007873