المؤلفون: Motohiro Ito, Takayuki Kawamura, Tomoya Sakaguchi, Yuichi Suzuki, Hedong Zhang, Masataka Nagaoka

المصدر: Tribology Online, Vol 19, Iss 6, Pp 517-524 (2024)

مصطلحات موضوعية: rolling bearing, flaking, hydrogen embrittlement, hydrogen generation mechanism, quantum mechanical calculation, nascent steel surface, Physics, QC1-999, Engineering (General). Civil engineering (General), TA1-2040, Mechanical engineering and machinery, TJ1-1570, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.jstage.jst.go.jp/article/trol/19/6/19_517/_pdf/-char/en; https://doaj.org/toc/1881-2198

URL الوصول: https://doaj.org/article/5f72ae1c6c894163a9d97bcdbba7337c

المؤلفون: Unke, Oliver T, Stöhr, Martin, Ganscha, Stefan, Unterthiner, Thomas, Maennel, Hartmut, Kashubin, Sergii, Ahlin, Daniel, Gastegger, Michael, Medrano Sandonas, Leonardo, BERRYMAN, Josh, TKATCHENKO, Alexandre, Müller, Klaus-Robert

المساهمون: ULHPC - University of Luxembourg: High Performance Computing

المصدر: Science Advances, 10 (14), eadn4397 (2024-04-05)

مصطلحات موضوعية: Ab initio, Biomolecular dynamics, Chemical fragments, Complex Processes, Dynamics simulation, Forcefields, Large system, Mechanical force fields, Quantum mechanical force, Quantum-mechanical calculation, Multidisciplinary, Physical, chemical, mathematical & earth Sciences, Physics, Engineering, computing & technology, Computer science, Life sciences, Biochemistry, biophysics & molecular biology, Physique, chimie, mathématiques & sciences de la terre, Ingénierie, informatique & technologie, Sciences informatiques, Sciences du vivant, Biochimie, biophysique & biologie moléculaire

Relation: info:eu-repo/grantAgreement/EC/H2020/725291; https://zenodo.org/records/10720941; CNDTEC 11274975; urn:issn:2375-2548; https://orbilu.uni.lu/handle/10993/60758; info:hdl:10993/60758; https://orbilu.uni.lu/bitstream/10993/60758/1/sciadv.adn4397.pdf; info:pmid:38579003

الاتاحة: https://orbilu.uni.lu/handle/10993/60758
https://orbilu.uni.lu/bitstream/10993/60758/1/sciadv.adn4397.pdf
https://doi.org/10.1126/sciadv.adn4397

المؤلفون: Gallo, Elisa, Bellucci, Luca, Carlotto, Silvia, Bottaro, Gregorio, Babetto, Luca, Giordano, Luca, Marchetti, Fabio, Samaritani, Simona, Armelao, Lidia, Labella, Luca

المساهمون: Gallo, Elisa, Bellucci, Luca, Carlotto, Silvia, Bottaro, Gregorio, Babetto, Luca, Giordano, Luca, Marchetti, Fabio, Samaritani, Simona, Armelao, Lidia, Labella, Luca

مصطلحات موضوعية: 8-hydroxyquinoline N-oxide, aluminium, heterometallic complexe, lanthanide, quantum mechanical calculation, X-ray structure

وصف الملف: ELETTRONICO

Relation: info:eu-repo/semantics/altIdentifier/pmid/38257364; info:eu-repo/semantics/altIdentifier/wos/WOS:001152748400001; volume:29; issue:2; firstpage:451; numberofpages:16; journal:MOLECULES; https://hdl.handle.net/11577/3508210; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85183433169; https://www.mdpi.com/1420-3049/29/2/451

الاتاحة: https://hdl.handle.net/11577/3508210
https://doi.org/10.3390/molecules29020451
https://www.mdpi.com/1420-3049/29/2/451

المؤلفون: Mazzei L., Paul A., Cianci M., Devodier M., Mandelli D., Carloni P., Ciurli S.

المساهمون: Mazzei L., Paul A., Cianci M., Devodier M., Mandelli D., Carloni P., Ciurli S.

مصطلحات موضوعية: Enzyme inactivation, Nickel, Protein X-ray crystallography, Quantum mechanical calculation, Thiuram disulphide, Urease

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/pmid/37879152; info:eu-repo/semantics/altIdentifier/wos/WOS:001104731700001; volume:250; firstpage:1; lastpage:9; numberofpages:9; journal:JOURNAL OF INORGANIC BIOCHEMISTRY; https://hdl.handle.net/11585/956814; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85174613432

الاتاحة: https://hdl.handle.net/11585/956814
https://doi.org/10.1016/j.jinorgbio.2023.112398

المؤلفون: Mohammed Bourhia, Muhammad Shahab, Guojun Zheng, Yousef A. Bin Jardan, Baye Sitotaw, Lahcen Ouahmane, Farid Khallouki

المصدر: Frontiers in Microbiology, Vol 14 (2023)

مصطلحات موضوعية: Staphylococcus aureus, napthyridine, molecular docking, molecular dynamics simulation, quantum mechanical calculation, Microbiology, QR1-502

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmicb.2023.1279082/full; https://doaj.org/toc/1664-302X

URL الوصول: https://doaj.org/article/892f85be99224363b14b2278dbaa1b93

المؤلفون: Yu Yang (83671), Stephanie Frank (2175030), Xibu Wei (14316842), Xingjie Wang (4796859), Yunkui Li (5461676), Martin Steinhaus (2023966), Yongsheng Tao (297802)

مصطلحات موضوعية: Molecular Biology, Ecology, Sociology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, quantum mechanical calculation, gibbs free energy, energy source, results showed, relative quantitation, molecular rearrangement, low temperature, exotherm reaction, conversion rate, 94 %, 90 days

Relation: https://figshare.com/articles/journal_contribution/Molecular_Rearrangement_of_Four_Typical_Grape_Free_Terpenes_in_the_Wine_Environment/21803519

الاتاحة: https://doi.org/10.1021/acs.jafc.2c07576.s001

المؤلفون: Calabrese C., Camiruaga A., Parra-Santamaria M., Evangelisti L., Melandri S., Maris A., Usabiaga I., Fernandez J. A.

المساهمون: Calabrese C., Camiruaga A., Parra-Santamaria M., Evangelisti L., Melandri S., Maris A., Usabiaga I., Fernandez J.A.

مصطلحات موضوعية: UV/IR spectroscopy, caffeine, noncovalent interaction, quantum mechanical calculation, sugars

وصف الملف: ELETTRONICO

Relation: info:eu-repo/semantics/altIdentifier/pmid/36901823; info:eu-repo/semantics/altIdentifier/wos/WOS:000948265300001; volume:24; issue:5; firstpage:1; lastpage:12; numberofpages:12; journal:INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; https://hdl.handle.net/11585/923738; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85149834303; https://www.mdpi.com/1422-0067/24/5/4390

الاتاحة: https://hdl.handle.net/11585/923738
https://doi.org/10.3390/ijms24054390
https://www.mdpi.com/1422-0067/24/5/4390

المؤلفون: Maris A., Melandri S., Evangelisti L., Vigorito A., Sigismondi S., Calabrese C., Usabiaga I.

المساهمون: Maris A., Melandri S., Evangelisti L., Vigorito A., Sigismondi S., Calabrese C., Usabiaga I.

مصطلحات موضوعية: Amide, Gas-phase structure, Large amplitude motion, Nuclear quadrupole hyperfine structure, Quantum mechanical calculation, Rotational spectroscopy

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000702900300001; volume:1248; firstpage:1; lastpage:14; numberofpages:14; journal:JOURNAL OF MOLECULAR STRUCTURE; https://hdl.handle.net/11585/853169; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85115291404; https://www.sciencedirect.com/science/article/pii/S0022286021015192?via=ihub

الاتاحة: https://hdl.handle.net/11585/853169
https://doi.org/10.1016/j.molstruc.2021.131391
https://www.sciencedirect.com/science/article/pii/S0022286021015192?via=ihub

المؤلفون: Nuerguli Kari, Marco Zannotti, Rita Giovannetti, David Řeha, Babak Minofar, Shawket Abliz, Abliz Yimit

المصدر: Nanomaterials; Volume 12; Issue 6; Pages: 944

مصطلحات موضوعية: planar optical waveguide, nitrogen dioxide gas sensor, porphyrin complex, molecular dynamic simulations, quantum mechanical calculation

وصف الملف: application/pdf

Relation: Nanoelectronics, Nanosensors and Devices; https://dx.doi.org/10.3390/nano12060944

الاتاحة: https://doi.org/10.3390/nano12060944

المؤلفون: Axner, Ove, Silander, Isak, Forssén, Clayton, Zakrisson, Johan, Zelan, Martin

المصدر: Spectrochimica Acta Part B - Atomic Spectroscopy. 179

مصطلحات موضوعية: Accuracy, Fabry-Perot cavity, Gas modulation refractometry (GAMOR), Gas molar (or number) density, Precision, Atom lasers, Calculations, Fabry-Perot interferometers, Gases, Modulation, Quantum theory, Laser-based techniques, Molecular species, Operating principles, Primary standards, Quantum-mechanical calculation, Temperature stabilization, Three orders of magnitude, Density of gases

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:ri:diva-52963
https://doi.org/10.1016/j.sab.2021.106121

المؤلفون: Grechi C., Carlotto S., Guelfi M., Samaritani S., Armelao L., Labella L.

المساهمون: Grechi, C., Carlotto, S., Guelfi, M., Samaritani, S., Armelao, L., Labella, L.

مصطلحات موضوعية: cobalt, heterometallic complexe, lanthanide, quantum mechanical calculation, ruthenium

Relation: info:eu-repo/semantics/altIdentifier/pmid/39203003; info:eu-repo/semantics/altIdentifier/wos/WOS:001306648000001; volume:29; issue:16; journal:MOLECULES; https://hdl.handle.net/11577/3530984

الاتاحة: https://hdl.handle.net/11577/3530984
https://doi.org/10.3390/molecules29163927

المؤلفون: Jakaria Shawon, Akib Mahmud Khan, Imrul Shahriar, Mohammad A. Halim

المصدر: Informatics in Medicine Unlocked, Vol 23, Iss , Pp 100528- (2021)

مصطلحات موضوعية: Tuberculosis (TB), Drug design, Enoyl-acyl ACP reductase (InhA), Molecular docking, Molecular dynamics simulation, Quantum mechanical calculation, Computer applications to medicine. Medical informatics, R858-859.7

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2352914821000186; https://doaj.org/toc/2352-9148

URL الوصول: https://doaj.org/article/f0de82552cc94ea4a584c34d1bb6338a

المؤلفون: Gudina, S. V., Bogolubskiy, A. S., Neverov, V. N., Turutkin, K. V., Shelushinina, N. G., Yakunin, M. V.

المصدر: Low Temp. Phys ; Low Temperature Physics

مصطلحات موضوعية: MERCURY COMPOUNDS, QUANTUM THEORY, TELLURIUM COMPOUNDS, ZINC SULFIDE, CUBIC SYMMETRY, CYCLOTRON MASS, DISPERSION LAW, LANDAU LEVELS, NONMONOTONIC, QUANTUM-MECHANICAL CALCULATION, SUBBANDS, WURTZITE LATTICE, SEMICONDUCTOR QUANTUM WELLS

وصف الملف: application/pdf

Relation: Quasiclassical calculations of Landau level spectrum for 20.5-nm-wide H gTe quantum well: "extremum loop" model and effects of cubic symmetry / S. V. Gudina, A. S. Bogolubskiy, V. N. Neverov, et al. — DOI 10.1063/10.0002891 // Low Temperature Physics. — 2021. — Vol. 47. — Iss. 1. — 000000.; Final; All Open Access, Bronze; https://www.scopus.com/inward/record.uri?eid=2-s2.0-85100042278&doi=10.1063%2f10.0002891&partnerID=40&md5=1107e9cf3489bcddaeef06421aace428; http://elar.urfu.ru/handle/10995/102615; 85100042278; 000612837200003

الاتاحة: http://elar.urfu.ru/handle/10995/102615
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85100042278&doi=10.1063%2f10.0002891&partnerID=40&md5=1107e9cf3489bcddaeef06421aace428
https://doi.org/10.1063/10.0002891

المؤلفون: Mazzei, Luca, Contaldo, Umberto, Musiani, Francesco, Cianci, Michele, Bagnolini, Greta, Roberti, Marinella, Ciurli, Stefano

المساهمون: Mazzei, Luca, Contaldo, Umberto, Musiani, Francesco, Cianci, Michele, Bagnolini, Greta, Roberti, Marinella, Ciurli, Stefano

مصطلحات موضوعية: catechol, kinetics of enzyme inhibition, nickel, quantum mechanical calculation, urease crystal structure, enzyme inhibition

وصف الملف: ELETTRONICO

Relation: info:eu-repo/semantics/altIdentifier/pmid/33245574; info:eu-repo/semantics/altIdentifier/wos/WOS:000613400100001; volume:60; issue:11; firstpage:6029; lastpage:6035; numberofpages:7; journal:ANGEWANDTE CHEMIE. INTERNATIONAL EDITION; http://hdl.handle.net/11566/287125; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85100305788

الاتاحة: http://hdl.handle.net/11566/287125
https://doi.org/10.1002/anie.202014706

المؤلفون: Huang, Yu-Chieh, Rao, Ashit, Huang, Shing-Jong, Chang, Chun-Yu, Drechsler, Markus, Knaus, Jennifer, Chan, Jerry Chun Chung, Raiteri, Paolo, Gale, Julian D., Gebaue, Denis

المصدر: Angewandte Chemie - International Edition 60 (2021), Nr. 30 ; Angewandte Chemie - International Edition

مصطلحات موضوعية: amorphous materials, bicarbonate, calcium carbonate, mineral nucleation, NMR spectroscopy, Calcite, Carbonate minerals, Crystallization, Geology, Mineralogy, Molecular dynamics, Nuclear magnetic resonance spectroscopy, Nucleation, Quantum theory, Amorphous minerals, Calcium carbonate formation, Geological environment, Mechanistic pathways, Molecular dynamics simulations, Quantum-mechanical calculation, Solid state nuclear magnetic resonance spectroscopy, Structural component, Ions, ddc:540

Relation: ESSN:1521-3773; http://dx.doi.org/10.15488/12394; https://www.repo.uni-hannover.de/handle/123456789/12493

الاتاحة: https://www.repo.uni-hannover.de/handle/123456789/12493
https://doi.org/10.15488/12394

المؤلفون: Saientan Bag (9153828), Manuel Konrad (10744544), Tobias Schlöder (1798510), Pascal Friederich (1753135), Wolfgang Wenzel (25116)

مصطلحات موضوعية: Biophysics, Cell Biology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, traditional force fields, quantum mechanical calculation, picoseconds simulation timescales, mean absolute error, jones type two, existing force fields, classical simulation methodologies, based force fields, art quantum mechanical, amino acid alanine, jones potentials used, different research areas, studying adsorption using, specific force field, final machine learning, body terms incorporating, 5 , adsorption energies adsorption, machine learning, widely used, surprisingly different, adsorption process, specific three

Relation: https://figshare.com/articles/journal_contribution/Fast_Generation_of_Machine_Learning-Based_Force_Fields_for_Adsorption_Energies/16776130

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00506.s001

المؤلفون: Thamer A. Bouback, Sushil Pokhrel, Abdulaziz Albeshri, Amal Mohammed Aljohani, Abdus Samad, Rahat Alam, Md Saddam Hossen, Khalid Al-Ghamdi, Md. Enamul Kabir Talukder, Foysal Ahammad, Ishtiaq Qadri, Jesus Simal-Gandara

المصدر: Molecules; Volume 26; Issue 16; Pages: 4961

مصطلحات موضوعية: MERS-CoV, S1-NTD, pharmacophore modeling, ADME, quantum mechanical calculation, DFT, FMO, MM/GBSA, molecular docking, Molecular Dynamics Simulation, HOMO, LUMO

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Medicinal Chemistry; https://dx.doi.org/10.3390/molecules26164961

الاتاحة: https://doi.org/10.3390/molecules26164961

المؤلفون: Ol’ha O. Brovarets’, Dmytro M. Hovorun

المصدر: Symmetry; Volume 12; Issue 2; Pages: 230

مصطلحات موضوعية: quercetin molecule, conformational mobility, transition state, hydroxyl group, enantiomer, mirror symmetry, point symmetry, unusual H-bond, quantum-mechanical calculation, AIM analysis

وصف الملف: application/pdf

Relation: Chemistry and Symmetry/Asymmetry; https://dx.doi.org/10.3390/sym12020230

الاتاحة: https://doi.org/10.3390/sym12020230

المؤلفون: Eisenschmidt-Bönn, Daniela, Schneegans, Nicola, Backenköhler, Anita, Wittstock, Ute, Brandt, Wolfgang

المصدر: The Plant journal : for cell and molecular biology, https://doi.org/10.1111/tpj.14327 -- Plant J. -- ˜Theœ plant journal -- 0960-7412 -- 1365-313X

مصطلحات موضوعية: ScholarlyArticle, ddc:57, Veröffentlichung der TU Braunschweig, Iron, Nitrile, Quantum Mechanical Calculation, Loop Structures, Epithionitrile, Thiocyanate-forming Protein

وصف الملف: 15 Seiten

Relation: https://doi.org/10.1111/tpj.14327

الاتاحة: https://doi.org/10.1111/tpj.14327
https://nbn-resolving.org/urn:nbn:de:gbv:084-2019061912127
https://leopard.tu-braunschweig.de/receive/dbbs_mods_00066702
https://leopard.tu-braunschweig.de/servlets/MCRFileNodeServlet/dbbs_derivate_00045446/2019-The_Plant_Journal.pdf
http://publikationsserver.tu-braunschweig.de/get/66702

المؤلفون: Mohammed A. Hosen, Sarkar M. A. Kawsar, Хосен, М. А., Кавсар, С.М.А.

مصطلحات موضوعية: thymidine analogs, quantum mechanical calculation, molecular docking, toxicity and bioactivity prediction, аналоги тимидина, квантово-механический расчет, молекулярная стыковка, прогнозирование токсичности и биологической активности

Relation: Журнал Сибирского федерального университета.Химия. Journal of Siberian Federal University. Chemistry 2023 16(2); https://elib.sfu-kras.ru/handle/2311/150145; SIKRGW

الاتاحة: https://elib.sfu-kras.ru/handle/2311/150145