المؤلفون: Oliver Gelabert, Antoni

المساهمون: University/Department: Universitat de les Illes Balears. Departament de Física

Thesis Advisors: Rosselló Sanz, José Luís, Prohens López, Rafel

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Field Programable Gate Array (FPGA), Stochastic Computing, Random Number Generator (RNG), Linear Feedback Shift Register (LFSR), Boolean Chaos, Drug Discovery, Partial Atomic Charges, Merk Molecular Force Field (MMFF), Virtual Screening (VS), Supervised Machine Learning, Parzen Windows, Bayes Theorem, Receiving Operating Characteristic (ROC), Molecular Electrostatic Potential (MEP), Surface Site Interaction Points (SSIP), Density Functional Theory (DFT), Enginyeria Electrònica

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/462902

المؤلفون: Xing, Zhe, Fanetti, Mattia, Gardonio, Sandra, Schröder, Elsebeth, Orlov, Dmytro

المصدر: Applied Surface Science. 671

مصطلحات موضوعية: Density functional theory (DFT), Magnesium oxidation, Oxidation mechanism, Surface core level shift (SCLS), Surface reconstruction, Naturvetenskap, Kemi, Materialkemi, Natural Sciences, Chemical Sciences, Materials Chemistry, Teknik, Materialteknik, Metallurgi och metalliska material, Engineering and Technology, Materials Engineering, Metallurgy and Metallic Materials, Bearbetnings, yt- och fogningsteknik, Manufacturing, Surface and Joining Technology, Medicinteknik, Medicinsk material- och protesteknik, Medical Engineering, Medical Materials, Kemiteknik, Korrosionsteknik, Chemical Engineering, Corrosion Engineering

URL الوصول: https://lup.lub.lu.se/record/92c88802-90a5-4676-adb0-e8a97a907ee2
http://dx.doi.org/10.1016/j.apsusc.2024.160656

المؤلفون: Seong Chan Cho, Jun Ho Seok, Hung Ngo Manh, Jae Hun Seol, Chi Ho Lee, Sang Uck Lee

المصدر: Nano Convergence, Vol 12, Iss 1, Pp 1-27 (2025)

مصطلحات موضوعية: Water splitting reaction, Electrocatalyst, Hydrogen evolution reaction (HER), Oxygen evolution reaction (OER), Density functional theory (DFT), Machine learning (ML), Technology, Chemical technology, TP1-1185, Biotechnology, TP248.13-248.65, Science, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2196-5404

URL الوصول: https://doaj.org/article/980cecdc04ee49a99a1965a472c7f5df

المؤلفون: Feltrin, Ana Carolina, Hedman, Daniel, 1989, Akhtar, Farid

المصدر: Journal of Advanced Ceramics. 13(8):1268-1281

مصطلحات موضوعية: entropy-stabilized diborides, ultrahigh temperature ceramics, molecular dynamics (MD) simulations, density functional theory (DFT), ablation properties, Engineering Materials, Materialteknik

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-104545
https://doi.org/10.26599/JAC.2024.9220935
https://ltu.diva-portal.org/smash/get/diva2:1844076/FULLTEXT01.pdf

المؤلفون: Nath, Manashi, Singh, Harish, Higuchi-Roos, Taishi, Roncoroni, Fabrice, Prendergast, David

مصطلحات موضوعية: ), density functional theory (DFT, nickel telluride, photo-coupled electrochemical oxygen evolution reaction, solar hydrogen, solar water splitting

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/49w8m0zp
https://escholarship.org/content/qt49w8m0zp/qt49w8m0zp.pdf

المؤلفون: Tao Liu, Ziyi Yang, Xiaoyan Yu, Tao Gao

المصدر: Physics, Vol 6, Iss 4, Pp 1240-1250 (2024)

مصطلحات موضوعية: (U, Am)O2, structure of actinide compound oxide, mixing enthalpy, elastic constant, density functional theory (DFT), Physics, QC1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2624-8174/6/4/76; https://doaj.org/toc/2624-8174

URL الوصول: https://doaj.org/article/0a0e6f7d532842efbe6cb43dc9649859

المؤلفون: Yan Zhang, Shuowen Zhang, Anfeng Zhang, Guanshui Ma, Kaihang Wang, Zhenyu Wang, Aiying Wang

المصدر: Journal of Advanced Ceramics, Vol 13, Iss 11, Pp 1748-1758 (2024)

مصطلحات موضوعية: max phase coating, mo solid solution, hierarchical structure, density functional theory (dft), hardness–ductility, Clay industries. Ceramics. Glass, TP785-869

وصف الملف: electronic resource

Relation: https://www.sciopen.com/article/10.26599/JAC.2024.9220971; https://doaj.org/toc/2226-4108; https://doaj.org/toc/2227-8508

URL الوصول: https://doaj.org/article/a0e353da03424182bc81d5286bfb85b6

المؤلفون: Harsha Kozhakkattil, Deepak Gavali, Arunima Jinachandran, Rajapandiyan Panneerselvam, Sheela Singh, Ranjit Thapa, VinodKumar G.S.

المصدر: Journal of Materials Research and Technology, Vol 33, Iss , Pp 5311-5321 (2024)

مصطلحات موضوعية: Ag alloys, Tarnish, Passive layer, Micro-Raman spectroscopy, Density functional theory (DFT), Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2238785424024633; https://doaj.org/toc/2238-7854

URL الوصول: https://doaj.org/article/4fe66f8ab42046e0adbb7cfe00d03320

المؤلفون: Aeran Song, Min Jung Kim, Dong-Joon Yi, Soyeong Kwon, Dong-Wook Kim, Seunghwan Kim, Jee-Hwan Bae, Soohyung Park, You Seung Rim, Kwang-Sik Jeong, Kwun-Bum Chung

المصدر: Scientific Reports, Vol 14, Iss 1, Pp 1-12 (2024)

مصطلحات موضوعية: InO, InZnO, InGaO, Density functional theory (DFT), Glucose sensor, Electronegativity, Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2045-2322

URL الوصول: https://doaj.org/article/ac1b0db11acd48839efa785d1a21fa78

المؤلفون: K. Madoui, A. Ghechi, S. Madoui, R. Yekhlef, D. Belfennache, S. Zaiou, Mohamed A. Ali

المصدر: East European Journal of Physics, Iss 3, Pp 390-403 (2024)

مصطلحات موضوعية: density functional theory (dft), binding energies, homo-lumo energy, fragmentation energy, magnetic moment, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://periodicals.karazin.ua/eejp/article/view/24074; https://doaj.org/toc/2312-4334; https://doaj.org/toc/2312-4539

URL الوصول: https://doaj.org/article/1e0ace5a31ac4ee68a80aa0a02bea2bd

المؤلفون: Shao, Feng

المساهمون: University/Department: Universitat de Barcelona. Departament d'Electrònica

Thesis Advisors: Hernández Ramírez, Francisco, López, Núria (López Alonso), Cornet i Calveras, Albert

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Electrònica, Electrónica, Electronics, Materials nanoestructurats, Materiales nanoestructurados, Nanostructured materials, Detectors, Detectores, Òxids metàl·lics, Oxidos metálicos, Metallic oxides, Teoría del funcional de la densidad (DFT), Teoria del funcional de la densitat (DFT), Density functional theory (DFT), Ciències Experimentals i Matemàtiques

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/145058

المؤلفون: Youssef Miyah, Mohammed Benjelloun, Fatiha Mejbar, Salma Ssouni, Mohamed El-Habacha, Soulaiman Iaich, Noureddine El Messaoudi, Marouane Zerrouq, Mohammed Souilah, Anissa Lahrichi, Farid Zerrouq

المصدر: Results in Chemistry, Vol 13, Iss , Pp 102038- (2025)

مصطلحات موضوعية: Catalytic wet peroxide oxidation, Density functional theory (DFT), Hydroxyapatite, Ishikawa cost estimation, Regeneration, Response surface methodology, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715625000219; https://doaj.org/toc/2211-7156

URL الوصول: https://doaj.org/article/a87d47bec36e446ba6c1678dc0dffad3

المؤلفون: Nusrat Jahan, Farah B.H. Pritu, Md Rasidul Islam, Budrun Neher, M Mahbubur Rahman, Farid Ahmed

المصدر: Heliyon, Vol 11, Iss 2, Pp e41886- (2025)

مصطلحات موضوعية: Perovskite, Cubic material, 3D materials, Density functional theory (DFT), Band orientation, Strain influence, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S240584402500266X; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/1fa19d25a65c4b218eff3a95d43a682c

المؤلفون: Diana Murillo-Criado, Fernando Aguilar-Galindo, Isabel Serrano, Miguel A. Gonzalez, Emilia Tojo, Inmaculada Suárez, Baudilio Coto, Maria Jose Tenorio

المصدر: Journal of CO2 Utilization, Vol 91, Iss , Pp 103016- (2025)

مصطلحات موضوعية: Direct air capture, CO2 capture, Basic ionic liquids, Density functional theory (DFT), COSMO-RS model, Technology

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2212982024003512; https://doaj.org/toc/2212-9839

URL الوصول: https://doaj.org/article/ef7ecfc1e7f04ec989fc7b84d1f72283

المؤلفون: Xi Chen, Hao Yu

المصدر: ChemElectroChem, Vol 11, Iss 23, Pp n/a-n/a (2024)

مصطلحات موضوعية: Localized high-concentration electrolytes, Lithium batteries, Theoretical calculation and computational simulation, Density functional theory (DFT), Molecular dynamics (MD), Ab initio molecular dynamics (AIMD), Industrial electrochemistry, TP250-261, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2196-0216

URL الوصول: https://doaj.org/article/6f833bdd7b204da988919a057444b423

المؤلفون: Hetvi Triboandas, Mariana Bezerra, Juan Almeida, Matheus de Castro, Bianca Aloise Maneira Corrêa Santos, Walkiria Schlindwein

المصدر: International Journal of Pharmaceutics: X, Vol 8, Iss , Pp 100308- (2024)

مصطلحات موضوعية: Amorphous Solid Dispersion (ASD), Hot-Melt Extrusion (HME), Itraconazole (ITZ), Quality by Design (QbD), In-line UV–Vis spectroscopy, Density Functional Theory (DFT), Design of Experiments (DoE), Pharmacy and materia medica, RS1-441

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S259015672400080X; https://doaj.org/toc/2590-1567

URL الوصول: https://doaj.org/article/8987fd4e4ae440e3a5039380239bb457

المؤلفون: M. Ashraful Hasan, Ismail M.M. Rahman, Jamal Uddin, Faisal Islam Chowdhury

المصدر: Chemical Physics Impact, Vol 9, Iss , Pp 100719- (2024)

مصطلحات موضوعية: Dye-sensitized solar cells, Photovoltaic systems, Density functional theory (DFT), Time-dependent DFT (TD-DFT), Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667022424002639; https://doaj.org/toc/2667-0224

URL الوصول: https://doaj.org/article/7b880ee2fbad48b38dd66ceaef15522e

المؤلفون: Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Jaber Jahanbin Sardroodi

المصدر: Results in Chemistry, Vol 12, Iss , Pp 101907- (2024)

مصطلحات موضوعية: Schiff base, Pyrrole alkyl ketone, 1-Aminophethalazine, Density functional theory (DFT), Molecular structure, Optical properties, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715624006039; https://doaj.org/toc/2211-7156

URL الوصول: https://doaj.org/article/66de28605b234e5aa36aecbe6466df35

المؤلفون: Deepak Arumugam, Jaya Priya Sivakumar, Akilesh Muralidharan, Shankar Ramasamy

المصدر: Chemical Physics Impact, Vol 9, Iss , Pp 100664- (2024)

مصطلحات موضوعية: Silicene, Density functional theory (DFT), Hydrogen evolution reaction (HER), Oxygen evolution reaction (OER), Oxygen reduction reaction (ORR), Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667022424002081; https://doaj.org/toc/2667-0224

URL الوصول: https://doaj.org/article/34b0e1d4ac15474b8154294ba86a7421

المؤلفون: Abdulkadir M Nura, Sulaiman R Haladu, Abdulkadir S Gidado, Lawal Abubakar, Reuben S Abraham

المصدر: Physics Access, Vol 4, Iss 2, Pp 17-23 (2024)

مصطلحات موضوعية: temperature, density functional theory (dft), electronic properties, ferroelectric material, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://physicsaccess.com/articles/published/PA-JPET-Vol%204-Issue%202_176.pdf; https://doaj.org/toc/2714-500X; https://doaj.org/toc/2756-3898

URL الوصول: https://doaj.org/article/0ff5f57cbfdb4951bed4a7142b52b68e