المؤلفون: Laurens Bourda, Subhrajyoti Bhandary, Sho Ito, Christian R. Göb, Pascal Van Der Voort, Kristof Van Hecke

المصدر: IUCrJ, Vol 11, Iss 4, Pp 510-518 (2024)

مصطلحات موضوعية: 3d electron diffraction, 3ded, microcrystal electron diffraction, microed, covalent organic frameworks, cambridge structural database, porous organic solids, crystallization and crystal growth, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: https://journals.iucr.org/paper?S2052252524003713; https://doaj.org/toc/2052-2525

URL الوصول: https://doaj.org/article/bf1ba850e546468a82883d5c48b3540c

المؤلفون: Yuji Takiguchi, Daisuke Nakane, Takashiro Akitsu

المصدر: IUCrJ, Vol 11, Iss 2, Pp 182-189 (2024)

مصطلحات موضوعية: single-molecule magnets, deep learning, cambridge structural database, salen-type complexes, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: http://scripts.iucr.org/cgi-bin/paper?S2052252524000770; https://doaj.org/toc/2052-2525

URL الوصول: https://doaj.org/article/fdb7fde08db846e3976ed0639fb689e0

المؤلفون: Veljković, Ivana S., Kretić, Danijela S., Veljković, Dušan

المصدر: 29. Konferencija Srpskog kristalografskog društva, Izvodi radova, 2024, Ruma / 29th Conference of the Serbian Crystallographic society, Abstracts, 2024, Ruma, Serbia

مصطلحات موضوعية: nitroaromatic molecules, high-energy molecules, Cambridge Structural Database (CSD), Кембричка база структурних података (CSD), ab initio calculations, noncovalent interactions

Relation: info:eu-repo/grantAgreement/ScienceFundRS/Promis/6066886/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//; https://cer.ihtm.bg.ac.rs/handle/123456789/7730; https://hdl.handle.net/21.15107/rcub_cer_7730; http://cer.ihtm.bg.ac.rs/bitstream/id/30641/SKDapstrakt2024.pdf

الاتاحة: https://cer.ihtm.bg.ac.rs/handle/123456789/7730
https://hdl.handle.net/21.15107/rcub_cer_7730
http://cer.ihtm.bg.ac.rs/bitstream/id/30641/SKDapstrakt2024.pdf

المؤلفون: Petković-Benazzouz, Marija, Sarvan, Mirjana, Miletić, Katarina, Janjić, Goran, Rakić, Aleksandra

المصدر: 29th Conference of the Serbian Crystallographic society, Abstracts, 2024, Ruma, Serbia / XXIX Конференције Српског кристалографског друштва, Изводи радова, 2024, Рума

مصطلحات موضوعية: Cambridge Structural Database, Кембричка структурна база, BOSKOK, HIVDEV

Relation: https://cer.ihtm.bg.ac.rs/handle/123456789/7765; https://hdl.handle.net/21.15107/rcub_cer_7765; http://cer.ihtm.bg.ac.rs/bitstream/id/30731/SKD2024_GJ4_FF.pdf

الاتاحة: https://cer.ihtm.bg.ac.rs/handle/123456789/7765
https://hdl.handle.net/21.15107/rcub_cer_7765
http://cer.ihtm.bg.ac.rs/bitstream/id/30731/SKD2024_GJ4_FF.pdf

المؤلفون: Dušan P. Malenov, Snežana D. Zarić

المصدر: Chemistry, Vol 5, Iss 4, Pp 2513-2541 (2023)

مصطلحات موضوعية: noncovalent interactions, Cambridge Structural Database, crystal structures, stacking interactions, coordination compounds, chelates, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2624-8549/5/4/164; https://doaj.org/toc/2624-8549

URL الوصول: https://doaj.org/article/c6403a29a56c4fcfa7e2db3f0eb81c23

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: Mohammed Rahman, Hugh R. W. Dannatt, Charles D. Blundell, Leslie P. Hughes, Helen Blade, Jake Carson, Ben P. Tatman, Steven T. Johnston, Steven P. Brown

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Sociology, Inorganic Chemistry, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, suggesting new avenues, reducing computation times, multiple conformational degrees, multidimensional conformational landscape, density functional theory, cambridge structural database, c chemical shifts, blade et al, linear regression analysis, correct furosemide polymorph, solid forms using, 13 , 1 , using furosemide polymorphs, calculated , state nmr data, experimental , δδ regression approach, regression analysis, furosemide occupies, polymorph identification, calculated solution, state nmr

Relation: https://figshare.com/articles/journal_contribution/Polymorph_Identification_for_Flexible_Molecules_Linear_Regression_Analysis_of_Experimental_and_Calculated_Solution-_and_Solid-State_NMR_Data/25328689

الاتاحة: https://doi.org/10.1021/acs.jpca.3c07732.s001
https://figshare.com/articles/journal_contribution/Polymorph_Identification_for_Flexible_Molecules_Linear_Regression_Analysis_of_Experimental_and_Calculated_Solution-_and_Solid-State_NMR_Data/25328689

المؤلفون: Lars Öhrström, Joakim Andréasson, Hao Li, Francoise M. Amombo Noa

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Developmental Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, second smaller category, new single bond, cambridge structural database, another uninodal six, 3 ′-( perfluorocyclopent, >] thiophene 1, 25 , 16 , joa , 2b , 2a , 1 , 6 , 4 , 2 , b <, p <, fdd <, uninodal five, around 3, c <, uv light, tetragonal (<

Relation: https://figshare.com/articles/journal_contribution/The_Open_and_Closed_Forms_of_a_Perfluoro_Diarylethene_Photoswitch_Halogen_Bonding_Network_Topology_and_CSD_Analysis/25066240

الاتاحة: https://doi.org/10.1021/acs.cgd.3c00767.s001
https://figshare.com/articles/journal_contribution/The_Open_and_Closed_Forms_of_a_Perfluoro_Diarylethene_Photoswitch_Halogen_Bonding_Network_Topology_and_CSD_Analysis/25066240

المؤلفون: Milan R. Milovanović, Snežana D. Zarić

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Ecology, Marine Biology, Inorganic Chemistry, Mental Health, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, quantum chemical studies, cambridge structural database, >- propanol dimers, )/ cbs level, alcohol – alcohol, classical hydrogen bonds, – h interactions, antiparallel interactions shows, significant interaction energies, – h, classical hydrogen, antiparallel interactions, interaction energies, − 5, new aspects, n <, electrostatic nature, crystal structures, 7 kcal, 5 kcal

Relation: https://figshare.com/articles/journal_contribution/New_Aspects_of_Alcohol_Alcohol_and_Alcohol_Water_Interactions_Crystallographic_and_Quantum_Chemical_Studies_of_Antiparallel_O_H_O_H_Interactions/25103582

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c03399.s001
https://figshare.com/articles/journal_contribution/New_Aspects_of_Alcohol_Alcohol_and_Alcohol_Water_Interactions_Crystallographic_and_Quantum_Chemical_Studies_of_Antiparallel_O_H_O_H_Interactions/25103582

المؤلفون: Daniel Ejarque, Teresa Calvet, Mercè Font-Bardia, Josefina Pons

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Molecular Biology, Physiology, Biotechnology, Ecology, Developmental Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, virtual screening approach, four multicomponent forms, observed synthon occurrences, 4 ′- bipy, 4 ′- azpy, 4 ′- azopyridine, haca · 2h, cambridge structural database, 3 , photophysical properties controlling, haca )< sub, solvothermal (< b, supramolecular synthon outcome, 2 , cocrystals presenting bipyridine, 1 , synthon outcome, photophysical properties, (< b, via <

Relation: https://figshare.com/articles/journal_contribution/Structural_Landscape_of_Acetamidocinnamic_Acid_Cocrystals_with_Bipyridine-Based_Coformers_Influence_of_Crystal_Packing_on_Their_Thermal_and_Photophysical_Properties/25193816

الاتاحة: https://doi.org/10.1021/acs.cgd.3c01374.s001
https://figshare.com/articles/journal_contribution/Structural_Landscape_of_Acetamidocinnamic_Acid_Cocrystals_with_Bipyridine-Based_Coformers_Influence_of_Crystal_Packing_on_Their_Thermal_and_Photophysical_Properties/25193816

المؤلفون: Mei-Yan Gao, Lunjie Liu, Deng Chenghua, Volodymyr Bon, Bai-Qiao Song, Sihai Yang, Martin Schröder, Stefan Kaskel, Michael Zaworotko

مصطلحات موضوعية: Chemical sciences, porous coordination networks (PCNs), metal–organic frameworks (MOFs), Cambridge Structural Database (CSD)

Relation: https://figshare.com/articles/journal_contribution/Light_and_guest_responsive_behavior_in_a_porous_coordination_network_enabled_by_reversible_2_2_photocycloaddition/26656036

الاتاحة: https://doi.org/10.34961/researchrepository-ul.26656036.v1
https://figshare.com/articles/journal_contribution/Light_and_guest_responsive_behavior_in_a_porous_coordination_network_enabled_by_reversible_2_2_photocycloaddition/26656036

المؤلفون: Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D.

المصدر: Journal of Inorganic Biochemistry

مصطلحات موضوعية: Hydrogen bonds, Amino acids, Metal complexes, crystal structures, Density functional theory (DFT), Cambridge Structural Database (CSD)

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//; https://doi.org/10.1016/j.jinorgbio.2023.112442; https://cherry.chem.bg.ac.rs/handle/123456789/6377; https://cherry.chem.bg.ac.rs/handle/123456789/6447; 001159824900001; http://cherry.chem.bg.ac.rs/bitstream/id/34904/Computational_acc.pdf

الاتاحة: https://cherry.chem.bg.ac.rs/handle/123456789/6377
https://cherry.chem.bg.ac.rs/handle/123456789/6447
https://doi.org/10.1016/j.jinorgbio.2023.112442
http://cherry.chem.bg.ac.rs/bitstream/id/34904/Computational_acc.pdf

المؤلفون: David C. Williams, Neil Inala

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, synthetic data sets, physically relevant representation, like molecules optimized, like molecule conformers, infer atom typing, classical force fields, cambridge structural database, informed generative model, based generative model, based methods, based generation, xtb method, taking advantage, semiempirical gfn2, recent advancements, protein databank, high accuracy, geometric parameters, experimental structures, deep learning, conformer sampling, conformer generation, bonded structure

Relation: https://figshare.com/articles/journal_contribution/Physics-Informed_Generative_Model_for_Drug-like_Molecule_Conformers/25415216

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01816.s001

المؤلفون: Hunnisett, Lily M., Nyman, Jonas, Francia, Nicholas, Abraham, Nathan S.

مصطلحات موضوعية: crystal structure prediction, polymorphism, lattice energy, Cambridge Structural Database, blind test

وصف الملف: application/pdf

Relation: Hunnisett, Lily M., Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, et al. “The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods.” Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 80, no. 6 (December 1, 2024). https://doi.org/10.1107/S2052520624007492.; https://udspace.udel.edu/handle/19716/35275

الاتاحة: https://udspace.udel.edu/handle/19716/35275

المؤلفون: Gregory M. Ferrence, Clare A. Tovee, Stephen J.W. Holgate, Natalie T. Johnson, Matthew P. Lightfoot, Kamila L. Nowakowska-Orzechowska, Suzanna C. Ward

المصدر: IUCrJ, Vol 10, Iss 1, Pp 6-15 (2023)

مصطلحات موضوعية: cambridge structural database, csd communications, data preservation, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: http://scripts.iucr.org/cgi-bin/paper?S2052252522010545; https://doaj.org/toc/2052-2525

URL الوصول: https://doaj.org/article/9a918f7eca9b45a7abb988cd8ea2861c

المؤلفون: Reeves, Matthew George

المساهمون: Parsons, Simon, Brechin, Euan

مصطلحات موضوعية: Cambridge Structural Database, transition metal structures, automated computational methods, calculation of intermolecular interaction energies

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.828927

المؤلفون: Kretić, Danijela S., Medaković, Vesna, Veljković, Ivana S.

المصدر: 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia

مصطلحات موضوعية: S8 molecule, sulfur-sulfur interactions, Cambridge Structural Database (CSD), Quantum chemical calculations, SAPT method

Relation: info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//; https://cer.ihtm.bg.ac.rs/handle/123456789/6827; https://hdl.handle.net/21.15107/rcub_cer_6827; http://cer.ihtm.bg.ac.rs/bitstream/id/27775/YCS2023.pdf

الاتاحة: https://cer.ihtm.bg.ac.rs/handle/123456789/6827
https://hdl.handle.net/21.15107/rcub_cer_6827
http://cer.ihtm.bg.ac.rs/bitstream/id/27775/YCS2023.pdf

المؤلفون: Veljković, Ivana S., Kretić, Danijela S., Veljković, Dušan

المصدر: 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija

مصطلحات موضوعية: Se.Se interactions, chalcogen bonding, Cambridge Structural Database (CSD), quantum chemical calculations

Relation: info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//; https://cer.ihtm.bg.ac.rs/handle/123456789/6701; https://hdl.handle.net/21.15107/rcub_cer_6701; http://cer.ihtm.bg.ac.rs/bitstream/id/27049/XXVIIISKD2023a.pdf

الاتاحة: https://cer.ihtm.bg.ac.rs/handle/123456789/6701
https://hdl.handle.net/21.15107/rcub_cer_6701
http://cer.ihtm.bg.ac.rs/bitstream/id/27049/XXVIIISKD2023a.pdf

المؤلفون: Veljković, Dušan, Malinić, Miroslavka, Veljković, Ivana S., Medaković, Vesna

المصدر: 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija

مصطلحات موضوعية: pyramidane, hydrogen bonds, O-H.C interaction, Cambridge Structural Database (CSD), quantum chemical calculations

Relation: info:eu-repo/grantAgreement/ScienceFundRS/Promis/6066886/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//; https://cer.ihtm.bg.ac.rs/handle/123456789/6942; https://hdl.handle.net/21.15107/rcub_cer_6942; http://cer.ihtm.bg.ac.rs/bitstream/id/27050/XXVIIISKD2023b.pdf

الاتاحة: https://cer.ihtm.bg.ac.rs/handle/123456789/6942
https://hdl.handle.net/21.15107/rcub_cer_6942
http://cer.ihtm.bg.ac.rs/bitstream/id/27050/XXVIIISKD2023b.pdf

المؤلفون: Kretić, Danijela S., Medaković, Vesna B., Veljković, Ivana S.

المصدر: 28th Conference of the Serbian Crystallographic Society, Abstracts, Čačak, Serbia / XXVIII Konferencija Srpskog kristalografskog društva, Izvodi radova, Čačak, Srbija

مصطلحات موضوعية: S8, Cambridge Structural Database (CSD), Inorganic Crystal Structure Database (ICSD), stacking interactions

Relation: info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//; https://cer.ihtm.bg.ac.rs/handle/123456789/6621; https://hdl.handle.net/21.15107/rcub_cer_6621; http://cer.ihtm.bg.ac.rs/bitstream/id/26913/bitstream_26913.pdf

الاتاحة: https://cer.ihtm.bg.ac.rs/handle/123456789/6621
https://hdl.handle.net/21.15107/rcub_cer_6621
http://cer.ihtm.bg.ac.rs/bitstream/id/26913/bitstream_26913.pdf