المؤلفون: Egor B. Kashkarov, Leonid A. Svyatkin, Kirill S. Gusev, Sergey S. Ognev, Maksim Koptsev, Daria V. Terenteva, Tatyana L. Murashkina, Andrey M. Lider

المصدر: Hydrogen, Vol 5, Iss 4, Pp 929-939 (2024)

مصطلحات موضوعية: alloys, microstructure, ab initio calculation, crystal structure, hydrogen permeability, Science (General), Q1-390

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-4141/5/4/49; https://doaj.org/toc/2673-4141

URL الوصول: https://doaj.org/article/ea823994d3f84b94b03d8331234b73c2

المؤلفون: Hyokyeong Kim, Haeun Lee, Hayoung Son, Inseong Bae, Jaewon Choi, Jiwoong Kim

المصدر: Journal of Materials Research and Technology, Vol 32, Iss , Pp 2495-2501 (2024)

مصطلحات موضوعية: Ab initio calculation, Thermal barrier coating, Thermodynamic stability, Ceramic material, Mechanical property, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2238785424019100; https://doaj.org/toc/2238-7854

URL الوصول: https://doaj.org/article/4d3469aec6a541e4afa2038f210d35b5

المؤلفون: Deepak Kumar, Mio Ishibashi, Tufan Roy, Masahito Tsujikawa, Masafumi Shirai, Shigemi Mizukami

المصدر: Science and Technology of Advanced Materials, Vol 25, Iss 1 (2024)

مصطلحات موضوعية: perpendicular magnetic anisotropy, metastable alloy, multilayer, thin film, ab-initio calculation, MRAM, Materials of engineering and construction. Mechanics of materials, TA401-492, Biotechnology, TP248.13-248.65

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1468-6996; https://doaj.org/toc/1878-5514

URL الوصول: https://doaj.org/article/05495059198f4a0fa2ab94990bb10867

المؤلفون: Yu-Xi Wang, Yu-Fei Wang, Bing Yin

المصدر: Magnetochemistry, Vol 11, Iss 1, p 3 (2025)

مصطلحات موضوعية: single-molecule magnets, ab initio calculation, crystal field analysis, axial bond angle, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2312-7481/11/1/3; https://doaj.org/toc/2312-7481

URL الوصول: https://doaj.org/article/a44b1cda44f84c089db9cd461b179c72

المؤلفون: P. Müller, S. Kaufmann, T. Miyagi, J. Billowes, M.L. Bissell, K. Blaum, B. Cheal, R.F. Garcia Ruiz, W. Gins, C. Gorges, H. Heylen, A. Kanellakopoulos, S. Malbrunot-Ettenauer, R. Neugart, G. Neyens, W. Nörtershäuser, T. Ratajczyk, L.V. Rodríguez, R. Sánchez, S. Sailer, A. Schwenk, L. Wehner, C. Wraith, L. Xie, Z.Y. Xu, X.F. Yang, D.T. Yordanov

المصدر: Physics Letters B, Vol 854, Iss , Pp 138737- (2024)

مصطلحات موضوعية: Collinear laser spectroscopy, Electromagnetic moments, Nickel isotopes, Ab initio calculation, Valence-space in-medium similarity renormalization group, Nuclear shell model, Physics, QC1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S0370269324002958; https://doaj.org/toc/0370-2693

URL الوصول: https://doaj.org/article/6250dbb572fc462883b98d1f14fc93fa

المؤلفون: Harshita Srivastava, Dr. Ambrish Kumar Srivastava, Prof. Dr. Neeraj Misra

المصدر: ChemistryOpen, Vol 13, Iss 7, Pp n/a-n/a (2024)

مصطلحات موضوعية: Superalkalis, ab initio calculation, reduction, adsorption, diatomic molecules, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2191-1363

URL الوصول: https://doaj.org/article/524b28cff714418eaefa7bf54ecfb518

المؤلفون: Efraín Polo-Cuadrado, Karoll Ferrer, Jesús Sánchez-Márquez, Andrés Charris-Molina, Yeray A. Rodríguez-Núñez, Luis Espinoza-Catalán, Margarita Gutiérrez

المصدر: Heliyon, Vol 10, Iss 11, Pp e32573- (2024)

مصطلحات موضوعية: Pyrazolo[3,4-b]pyridine, Vilsmeier-haack reaction, Acetamidopyrazoles, Ab initio calculation, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844024086043; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/577ecfbb28914c37be3ce32cfdbb44bc

المؤلفون: Fulun Wu, Yang Sun, Tianqi Wan, Shunqing Wu, Renata M. Wentzcovitch

المصدر: Geophysical Research Letters, Vol 51, Iss 12, Pp n/a-n/a (2024)

مصطلحات موضوعية: lower mantle, davemaoite, phase transition, machine learning, Ab initio calculation, thermodynamics, Geophysics. Cosmic physics, QC801-809

وصف الملف: electronic resource

Relation: https://doaj.org/toc/0094-8276; https://doaj.org/toc/1944-8007

URL الوصول: https://doaj.org/article/f78eab6bf046422bad8561d7b607fc24

المؤلفون: Ana Maria Toader, Maria Cristina Buta, Fanica Cimpoesu

المصدر: Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 18, Iss 2, Pp 78-86 (2023)

مصطلحات موضوعية: lanthanide ion, luminescence, spectral term, slater-condon parameter, ab initio calculation, Chemistry, QD1-999, General. Including alchemy, QD1-65

وصف الملف: electronic resource

Relation: http://cjm.ichem.md/on-the-calculation-of-lanthanide-systems-the-spectral-parameters-of-praseodymium-trivalent-ion; https://doaj.org/toc/1857-1727; https://doaj.org/toc/2345-1688

URL الوصول: https://doaj.org/article/3721799568344773a70010fb84e46d23

المؤلفون: Li, Hui, author, McCourt, Frederick R.W., author

المصدر: Transport Properties and Potential Energy Models for Monatomic Gases, 2024.

الاتاحة: https://doi.org/10.1093/oso/9780198888253.003.0003

المؤلفون: Svetlana N. Sofronova, Maksim S. Pavlovskii, Svetlana N. Krylova, Alexander N. Vtyurin, Alexander S. Krylov

المصدر: Crystals, Vol 14, Iss 11, p 994 (2024)

مصطلحات موضوعية: kotoite, lattice dynamic, ab initio calculation, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2073-4352/14/11/994; https://doaj.org/toc/2073-4352

URL الوصول: https://doaj.org/article/a92035b3ec40426481d2d3130322eb78

المؤلفون: Hyo Moon Nam, Haeun Lee, Hyokyeong Kim, Jung Gu Lee, Jiwoong Kim

المصدر: Journal of Materials Research and Technology, Vol 27, Iss , Pp 5372-5379 (2023)

مصطلحات موضوعية: Cu-Ni-Si-Co alloy, Precipitation, Interfacial energy, Hardness, Electrical conductivity, Ab initio calculation, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2238785423027928; https://doaj.org/toc/2238-7854

URL الوصول: https://doaj.org/article/fb7573f026224efd91c710af3468c039

المؤلفون: Q. Yuan, J.G. Li, H.H. Li

المصدر: Physics Letters B, Vol 848, Iss , Pp 138331- (2024)

مصطلحات موضوعية: Deformation, Shape coexistence, Shell evolution, Ab initio calculation, Physics, QC1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S0370269323006652; https://doaj.org/toc/0370-2693

URL الوصول: https://doaj.org/article/3633e57af91f408ab41e6a3cfc209d14

المؤلفون: Platonenko, Alexander, Piskunov, Sergei, Yang, Thomas C.-K., Juodkazytė, Jurga, Isakoviča, Inta, Popov, Anatoli I., Junisbekova, Diana, Baimukhanov, Zein, Dauletbekova, Alma

المصدر: Materials., Multidisciplinary digital publishing institute (MDPI), 2024, vol. 17, iss. 10, art. no. 2193, p. 1-15. ; eISSN 1996-1944

مصطلحات موضوعية: ab initio calculation, density functional theory, doped nanowires, electronic structure, SnO2

وصف الملف: application/pdf

Relation: https://vb.ftmc.lt/object/elaba:204855853/204855853.pdf; https://vb.ftmc.lt/FTMC:ELABAPDB204855853&prefLang=en_US

الاتاحة: https://vb.ftmc.lt/FTMC:ELABAPDB204855853&prefLang=en_US

المؤلفون: Zhao, Yujie, Tian, Yali, He, Xiaohu, Gong, Ting, Sun, Xiaocong, Guo, Guqing, Qiu, Xuanbing, Yuan, Xiang, Liu, Jinjun, Deng, Lunhua, Li, Chuanliang

المصدر: Zhao , Y , Tian , Y , He , X , Gong , T , Sun , X , Guo , G , Qiu , X , Yuan , X , Liu , J , Deng , L & Li , C 2024 , ' A spectroscopic investigation of the lowest electronic states of the I 2 + cation as a candidate for detecting the time variation of fundamental constants ' , Journal of Molecular Spectroscopy , vol. 399 , 111873 , pp. 1-8 . https://doi.org/10.1016/j.jms.2023.111873

مصطلحات موضوعية: Ab initio calculation, Enhancement factors, Radiative lifetime

وصف الملف: application/pdf

الاتاحة: https://research.vu.nl/en/publications/c42eded7-2f0e-47b4-9874-0109621cce4d
https://doi.org/10.1016/j.jms.2023.111873
https://hdl.handle.net/1871.1/c42eded7-2f0e-47b4-9874-0109621cce4d
https://research.vu.nl/ws/files/361660844/A_spectroscopic_investigation_of_the_lowest_electronic_states_of_the_I2_cation_as_a_candidate_for_detecting_the_time_variation_of_fundamental_constants.pdf
http://www.scopus.com/inward/record.url?scp=85181974821&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85181974821&partnerID=8YFLogxK

المؤلفون: Satta M., Catone D., Castrovilli Mattea Carmen, Nicolanti F., Cartoni A.

المساهمون: Satta, M., Catone, D., Castrovilli Mattea, Carmen, Nicolanti, F., Cartoni, A.

مصطلحات موضوعية: ab initio calculation, cosmic ray, hydrogen transfer, ion molecule reaction, rate coefficient, synchrotron radiation

Relation: info:eu-repo/semantics/altIdentifier/pmid/38611764; info:eu-repo/semantics/altIdentifier/wos/WOS:001201536900001; volume:29; issue:7; firstpage:1; lastpage:11; numberofpages:11; journal:MOLECULES; https://hdl.handle.net/11573/1716554; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85190251304

الاتاحة: https://hdl.handle.net/11573/1716554
https://doi.org/10.3390/molecules29071484

المؤلفون: David R. Graupner, Dmitri S. Kilin

مصطلحات موضوعية: Biophysics, Sociology, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, dimensional perovskites assisted, ab initio calculation, new force field, force field parametrization, lead halide perovskites, pure aimd trajectories, based md trajectories, machine learning approach, learning force, md trajectories, halide compositions, results based, predicted based, machine learning, fly learning, vasp ), total energy, time step, state dynamics, practical effectiveness, npt <, nonradiative relaxation, nonadiabatic dynamics

Relation: https://figshare.com/articles/journal_contribution/Nonadiabatic_Dynamics_in_Two-Dimensional_Perovskites_Assisted_by_Machine_Learned_Force_Fields/25270593

الاتاحة: https://doi.org/10.1021/acs.jpcc.3c07216.s001
https://figshare.com/articles/journal_contribution/Nonadiabatic_Dynamics_in_Two-Dimensional_Perovskites_Assisted_by_Machine_Learned_Force_Fields/25270593

المؤلفون: Thakur, Balaram, Gong, Xuejun, Dal Corso, Andrea

المساهمون: Thakur, Balaram, Gong, Xuejun, Dal Corso, Andrea

مصطلحات موضوعية: Ab-initio calculation, Thermodynamic properties of metals, Iridium, Settore FIS/03 - Fisica della Materia

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:001165858400001; volume:234; numberofpages:9; journal:COMPUTATIONAL MATERIALS SCIENCE; https://hdl.handle.net/20.500.11767/136650; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85182259533; https://arxiv.org/abs/2401.12894

الاتاحة: https://hdl.handle.net/20.500.11767/136650
https://doi.org/10.1016/j.commatsci.2024.112797
https://arxiv.org/abs/2401.12894

المؤلفون: Schmidt, A., Denniston, A. W., Seroka, E. M., Barnea, N., Higinbotham, D. W., Korover, I., Miller, G. A., Piasetzky, E., Strikman, M., Weinstein, L. B., Weiss, R., Hen, O.

المصدر: Physics Faculty Publications

مصطلحات موضوعية: A ≤ 5, Ab initio calculation, Few-body systems, Nucleon distribution, Nuclear, Physics

وصف الملف: application/pdf

Relation: https://digitalcommons.odu.edu/physics_fac_pubs/849; https://digitalcommons.odu.edu/context/physics_fac_pubs/article/1851/viewcontent/Weinstein_2024_A3eeXBLessThanEqualTo1CrossSectionRatiosOCR.pdf

الاتاحة: https://digitalcommons.odu.edu/physics_fac_pubs/849
https://doi.org/10.1103/PhysRevC.109.054001
https://digitalcommons.odu.edu/context/physics_fac_pubs/article/1851/viewcontent/Weinstein_2024_A3eeXBLessThanEqualTo1CrossSectionRatiosOCR.pdf

المؤلفون: Alexander Platonenko, Sergei Piskunov, Thomas C.-K. Yang, Jurga Juodkazyte, Inta Isakoviča, Anatoli I. Popov, Diana Junisbekova, Zein Baimukhanov, Alma Dauletbekova

المصدر: Materials, Vol 17, Iss 10, p 2193 (2024)

مصطلحات موضوعية: SnO 2, doped nanowires, density functional theory, ab initio calculation, electronic structure, Technology, Electrical engineering. Electronics. Nuclear engineering, TK1-9971, Engineering (General). Civil engineering (General), TA1-2040, Microscopy, QH201-278.5, Descriptive and experimental mechanics, QC120-168.85

Relation: https://www.mdpi.com/1996-1944/17/10/2193; https://doaj.org/toc/1996-1944; https://doaj.org/article/ee08d7810a8c42e4abcb54411e6bca20

الاتاحة: https://doi.org/10.3390/ma17102193
https://doaj.org/article/ee08d7810a8c42e4abcb54411e6bca20