المؤلفون: T.R. Makar, V.I. Dzyuba, T.M. Nenchuk, O.Ya. Tuziak, P.V. Galiy

المصدر: Фізика і хімія твердого тіла, Vol 25, Iss 1, Pp 114-119 (2024)

مصطلحات موضوعية: layered crystals, ultraviolet photoelectron spectroscopy, band structure, generalized gradient approximation, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://journals.pnu.edu.ua/index.php/pcss/article/view/7480; https://doaj.org/toc/1729-4428; https://doaj.org/toc/2309-8589

URL الوصول: https://doaj.org/article/221e6e1810c44d4a9d2eea71a4959c3b

المؤلفون: Mohammed, Hiba Abbas, Najeeb, Hussein N., Al-Owaedi, Oday A.

المصدر: مجلة جامعة بابل - للعلوم الصرفه والتطبيقية; Vol.32 No 3 ( 2024); 153-166 ; JOURNAL OF UNIVERSITY OF BABYLON for Pure and Applied Sciences; Vol.32 No 3 ( 2024); 153-166 ; 2312-8135 ; 1992-0652

مصطلحات موضوعية: Transmission coefficient T(E), DFT) Density Functional Theory, (HOMO-LUMO) Highest Occupied Molecular Orbital- Lowest Unoccupied Molecular Orbital, (GGA) Generalized Gradient Approximation, G/Go Electrical Conductanc

وصف الملف: application/pdf

Relation: https://www.journalofbabylon.com/index.php/JUBPAS/article/view/5404/4070; https://www.journalofbabylon.com/index.php/JUBPAS/article/view/5404

الاتاحة: https://www.journalofbabylon.com/index.php/JUBPAS/article/view/5404
https://doi.org/10.29196/jubpas.v32i3.5404

المؤلفون: Martinez-Ortigosa, Joaquin, Millán, Reisel, Simancas, Jorge, Hernández-Rodríguez, Manuel, Vidal Moya, José Alejandro, Jorda Moret, Jose Luis, Martineau-Corcos, Charlotte, Sarou-Kanian, Vincent, Boronat Zaragoza, Mercedes, Blasco Lanzuela, Teresa, Rey Garcia, Fernando

المساهمون: Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química, European Commission, Generalitat Valenciana, Universitat de València, Agencia Estatal de Investigación, European Regional Development Fund, Red Española de Supercomputación, Ministerio de Ciencia e Innovación, Universitat Politècnica de València, Centre National de la Recherche Scientifique, Francia, Conselleria de Innovación, Universidades, Ciencia y Sociedad Digital, Generalitat Valenciana

مصطلحات موضوعية: Solid-state NMR, Extra-large-pore, Generalized gradient approximation, Molecular-sieves, Framework, Location

Relation: Journal of Materials Chemistry A; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-112590GB-C21/ES/MATERIALES HIBRIDOS DE BAJA DIMENSIONALIDAD CON MORFOLOGIA, ESTRUCTURACION Y REACTIVIDAD CONTROLABLE PARA LLEVAR A CABO PROCESOS CATALITICOS Y NANOTECNOLOGICOS /; info:eu-repo/grantAgreement/CNRS//FR-2054//IR Infranalytics/; info:eu-repo/grantAgreement/GVA//PROMETEO%2F2021%2F077/; info:eu-repo/grantAgreement/AEI//TED2021-130191B-C41//Ayudas públicas a proyectos estratégicos orientados a la transición ecológica y a la transición digital, convocatoria 2021/; info:eu-repo/grantAgreement/AEI//TED2021-130739B-I00//Proyectos Estratégicos Orientados a la Transición Ecológica y a la Transición Digital. Convocatoria 2021/; info:eu-repo/grantAgreement/AEI//PID2022-136934OB-I00//Ayudas para contratos predoctorales para la formación de doctores, convocatoria 2022/; info:eu-repo/grantAgreement/MICINN//CEX2021-001230-S/; info:eu-repo/grantAgreement/CIUCSD//MFA%2F2022%2F047/; https://doi.org/10.1039/D3TA06071C; urn:issn:2050-7488; http://hdl.handle.net/10251/202124

الاتاحة: http://hdl.handle.net/10251/202124
https://doi.org/10.1039/D3TA06071C

المؤلفون: Karan Ahmadzadeh, Xin Li, Zilvinas Rinkevicius, Patrick Norman, Robert Zaleśny

مصطلحات موضوعية: Biochemistry, Immunology, Cancer, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, state dipole moments, reference data obtained, key electronic features, density functional approximations, generalized gradient approximation, 48 organic molecules, toward accurate two, previously studied dfas, photon transition strengths, gga functional performance, identity approximation, conjugated molecules, photon absorption, photon absorbers, promising results, predicting two, pioneering analysis, including scan, improve upon, detailed analysis, conjugated two, cc2 )

Relation: https://figshare.com/articles/journal_contribution/Toward_Accurate_Two-Photon_Absorption_Spectrum_Simulations_Exploring_the_Landscape_beyond_the_Generalized_Gradient_Approximation/25041736

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c03513.s001
https://figshare.com/articles/journal_contribution/Toward_Accurate_Two-Photon_Absorption_Spectrum_Simulations_Exploring_the_Landscape_beyond_the_Generalized_Gradient_Approximation/25041736

المؤلفون: Igor Konyashin, Ruslan Muydinov, Antonio Cammarata, Andrey Bondarev, Marin Rusu, Athanasios Koliogiorgos, Tomáš Polcar, Daniel Twitchen, Pierre-Olivier Colard, Bernd Szyszka, Nicola Palmer

مصطلحات موضوعية: Chemical sciences, carbon, generalized gradient approximation, optical properties

الاتاحة: https://doi.org/10.34961/researchrepository-ul.26539858.v2
https://figshare.com/articles/journal_contribution/Face-centered_cubic_carbon_as_a_fourth_basic_carbon_allotrope_with_properties_of_intrinsic_semiconductors_and_ultra-wide_bandgap/26539858

المؤلفون: Lehtola, Susi

المساهمون: University of Helsinki, Department of Chemistry

مصطلحات موضوعية: Consistent basis-sets, Generalized gradient approximation, Improved accuracy, Broad accuracy, State, Convergence, Chemistry, Energy, Thermochemistry, Molecules, Chemical sciences

وصف الملف: application/pdf

Relation: http://hdl.handle.net/10138/572752; 85154055996; 000979637000001

الاتاحة: http://hdl.handle.net/10138/572752

المؤلفون: Lehtola, Susi

المساهمون: Department of Chemistry

مصطلحات موضوعية: Generalized gradient approximation, Density-functional theory, Basis-sets, Noncovalent interactions, Thermochemical kinetics, Improved accuracy, Broad accuracy, Exchange, Chemistry, States, Chemical sciences

وصف الملف: application/pdf

Relation: Lehtola , S 2023 , ' Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials ' , Journal of Physical Chemistry A , vol. 127 , no. 18 , pp. 4180-4193 . https://doi.org/10.1021/acs.jpca.3c00729; ORCID: /0000-0001-6296-8103/work/155091055; http://hdl.handle.net/10138/572686; 78baf276-50cd-4b14-b012-c144259a4e90; 000981949500001

الاتاحة: http://hdl.handle.net/10138/572686

المؤلفون: Lehtola, Susi, Marques, Miguel A. L.

المساهمون: Department of Chemistry

مصطلحات موضوعية: Generalized gradient approximation, Gaussian-basis sets, Fock wave-functions, Correlation-energy, Broad accuracy, Electronic-structure, Exchange, Hybrid, Atoms, Thermochemistry, Chemical sciences

وصف الملف: application/pdf

Relation: Lehtola , S & Marques , M A L 2023 , ' Reproducibility of density functional approximations : How new functionals should be reported ' , Journal of Chemical Physics , vol. 159 , no. 11 . https://doi.org/10.1063/5.0167763; ORCID: /0000-0001-6296-8103/work/145456867; http://hdl.handle.net/10138/569614; d89cb359-8af4-4838-be1f-63fa2a3d339a; 001074639700002

الاتاحة: http://hdl.handle.net/10138/569614

المؤلفون: Mancuso, Jenna, Van Speybroeck, Veronique

المصدر: JOURNAL OF CATALYSIS ; ISSN: 0021-9517 ; ISSN: 1090-2694

مصطلحات موضوعية: Technology and Engineering, SOLID-STATE NMR, GENERALIZED GRADIENT APPROXIMATION, TOTAL-ENERGY CALCULATIONS, FAUJASITE ZEOLITE, NONFRAMEWORK ALUMINUM, VIBRATIONAL ANALYSIS, Y-ZEOLITES, FRAMEWORK, DEALUMINATION, INSIGHTS, Extraframework aluminum species, Br onsted acidity, Lewis acidity, Methanol-to-hydrocarbons, Molecular dynamics, Zeolites, Heterogeneous catalysis

وصف الملف: application/pdf

Relation: https://biblio.ugent.be/publication/01HN04GN8F2DNVWK2TJQP71NCG; http://doi.org/10.1016/j.jcat.2023.115211; https://biblio.ugent.be/publication/01HN04GN8F2DNVWK2TJQP71NCG/file/01HN04N4RA8WADBJ1ZASDN0VB3

الاتاحة: https://biblio.ugent.be/publication/01HN04GN8F2DNVWK2TJQP71NCG
http://hdl.handle.net/1854/LU-01HN04GN8F2DNVWK2TJQP71NCG
https://doi.org/10.1016/j.jcat.2023.115211
https://biblio.ugent.be/publication/01HN04GN8F2DNVWK2TJQP71NCG/file/01HN04N4RA8WADBJ1ZASDN0VB3

المؤلفون: Vladimir Sokolovskiy, Danil Baigutlin, Olga Miroshkina, Vasiliy Buchelnikov

المصدر: Metals; Volume 13; Issue 4; Pages: 728

مصطلحات موضوعية: exchange–correlation functional, generalized gradient approximation, meta-generalized gradient approximation

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/met13040728

الاتاحة: https://doi.org/10.3390/met13040728

المؤلفون: Sameen F. Mohammed, Salah M.A. Ridha, Abdulhadi Mirdan Ghaleb, Zahraa Talib Ghaleb, Yamina Benkrima, Mahran Abdulrhman Abdullah

المصدر: East European Journal of Physics, Iss 2 (2023)

مصطلحات موضوعية: generalized gradient approximation, localized density approximation, Density functional theory, energy band gap, density of states, Ionic model, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://periodicals.karazin.ua/eejp/article/view/21460; https://doaj.org/toc/2312-4334; https://doaj.org/toc/2312-4539

URL الوصول: https://doaj.org/article/28fa1f04964e488e985118f5b4b7c8ab

المؤلفون: Théophile Tchakoua, Tim Jansen, Youri van Nies, Rebecca F. A. van den Elshout, Bart A. B. van Boxmeer, Saskia P. Poort, Michelle G. Ackermans, Gabriel Spiller Beltrão, Stefan A. Hildebrand, Steijn E. J. Beekman, Thijs van der Drift, Sam Kaart, Anthonie Šantić, Esmee E. Spuijbroek, Nick Gerrits, Mark F. Somers, Geert-Jan Kroes

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Infectious Diseases, Computational Biology, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, rather ad hoc, generalized gradient approximation, exhibit high tunability, effective search strategy, better heuristic approaches, mixing parameters contained, 16 systems taken, obtain accurate guesses, density functional theory, reproduce barrier heights, pbe gga form, describing dissociative chemisorption, mixed density functionals, use correlation functionals, density functionals, dissociative chemisorption, barrier heights, systems considered, several mixed, mixing parameter, accurate values, accurate barriers

Relation: https://figshare.com/articles/journal_contribution/Constructing_Mixed_Density_Functionals_for_Describing_Dissociative_Chemisorption_on_Metal_Surfaces_Basic_Principles/24747305

الاتاحة: https://doi.org/10.1021/acs.jpca.3c01932.s001
https://figshare.com/articles/journal_contribution/Constructing_Mixed_Density_Functionals_for_Describing_Dissociative_Chemisorption_on_Metal_Surfaces_Basic_Principles/24747305

المؤلفون: Nguyen, Thien T., Le, Phong Q., Helminen, Jussi, Sipilä, Jussi

المساهمون: Department of Chemistry, Jussi Sipilä / Principal Investigator

مصطلحات موضوعية: 5-5 lignin model dimer, Oxidative coupling, NMR chemical shift, DFT functionals, GENERALIZED GRADIENT APPROXIMATION, CORRELATION-ENERGY, EXCHANGE, HYDRODEOXYGENATION, BEHAVIOR, SPECTRA, ACID, Chemical sciences

وصف الملف: application/pdf

Relation: T. T. N. would like to thank the Erasmus Mundus Scholarship (Advanced Spectroscopy in Chemistry master program: 2009-2011) for the financial support.; Nguyen , T T , Le , P Q , Helminen , J & Sipilä , J 2021 , ' The H-1 and C-13 chemical shifts of 5-5 lignin model dimers : An evaluation of DFT functionals ' , Journal of Molecular Structure , vol. 1226 , 129300 . https://doi.org/10.1016/j.molstruc.2020.129300; http://hdl.handle.net/10138/354575; 75697529-cc87-4d59-8e4c-0fa01dd5256b; 000600569700007

الاتاحة: http://hdl.handle.net/10138/354575

المؤلفون: OpenMolcas authors, Li Manni, Giovanni, Fdez. Galvan, Ignacio, Alavi, Ali, Bao, Jie J., Lehtola, Susi

المساهمون: Department of Chemistry

مصطلحات موضوعية: Density-functional theory, 2nd-order perturbation-theory, Unitary-group approach, Full configuration-interaction, Matrix renormalization-group, Consistent-field method, Ano basis-sets, Generalized gradient approximation, Correlated-participating-orbitals, Paramagnetic metal-complexes, Chemical sciences

وصف الملف: application/pdf

Relation: F.Aq., J.C.Z., and J.S.M. acknowledge the support of a fellowship from "La Caixa" Foundation (ID 100010434), from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 847648, fellowship code "LCF/BQ/PI20/11760022., and from the Spanish Ministerio de Ciencia e Innovacion (MICINN) within the Unit of Excellence Maria de Maeztu programme (CEX2019-000919-M) and Proyectos de Generacion de conocimiento (PID2021-128490NA-I00). J.A. acknowledges support from the US Department of Energy, Office of Science, Basic Energy Sciences grants DE-SC0020169 (hyperfine coupling, NTOs) and DE-SC0001136 (X-ray spectroscopy of f-element compounds). S.B. acknowledges the Swiss National Science Foundation (SNSF) for the funding received through the Postdoc Mobility fellowship (Grant No. 199192). R.C., R.E.D., L.D.V., and D.P. acknowledge support provided by MIUR (Ministero dell'Istruzione, dell'Universita` e della Ricerca) grant "Dipartimento di Eccellenza 2018-2022". R.C.C. and M.L. acknowledge support from the Carl Trygger Foundation (Grant No. CTS-17:297). L.C. and D. R.S. acknowledge support from the Spanish Agencia Estatal de Investigacion of the Ministerio de Ciencia e Innovacion (MICINN) and the European Regional Development Fund (FEDER) through project No. PID2021-127199NB-I00. N.F.C., J.K.S. and L.B. thank the ERC (ERC-2019-STG-851504), the Royal Society (URF191320) and The Ministry of Defence for funding, and the Computational Shared Facility at the University of Manchester for computational resources and assistance. J.R.C. acknowledges the Zuckerman STEM leadership program for their support. S.C., B.N.C.T., P.D., T.A.V., and S.I.B. acknowledge support from the European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Individual Fellowship (B.N.C.T. and S.C. Grant Agreement No. 101027796), from the Independent Research Fund Denmark-Natural Sciences, DFF-RP2 Grant No. 7014-00258B (S.C.), from the Deutsche Forschungsgemeinschaft (Grant No. BO 4915/1-1) (S.I.B.) and from the European Cooperation in Science and Technology, COST Action CA18222, Attochem. R.E.D. and L.D.V. acknowledge the Italian Ministry of University and Research (MUR) for a "Bando PON37 ciclo-REACT-EU FSEDM1061" grant. N.D. thanks Digital Research Alliance of Canada for CPU time via project BMH-491-09. C.d.G., A.S.M., R.B. and T.P.S. acknowledge PRACE for awarding access to JUWELS at GCS@FZJ, Germany, and financial support provided by the Spanish Ministerio de Ciencia, Innovacion y Universidades (Projects RTI2018-095460-BI00, PID2020-113187GB-I00 and the Excellence Maria de Maeztu grant MDM-2017-0767) and by the Generalitat de Catalunya (Projects 2017SGR13 and 2017-SGR629). M.G.D. and M.L. acknowledge support from the Foundation Olle Engkvist Byggmastare (Grant No. 183-0403). W.D. acknowledges funding from the European Union's Horizon Europe research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 101062864. A.K. acknowledges support from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) -SFB 1477 "Light-Matter Interactions at Interfaces", project number 441234705. M.Kr. acknowledges support from NCBIR Grant No. PL-TW/VIII/1/2021. E.D.L. acknowledges kind support from Luis Seijo. S.L. thanks the National Science Foundation for financial support under grant no. CHE-2136142, as well as the Academy of Finland for financial support under project numbers 350282 and 353749. R.L. acknowledges financial support from the Knut and Alice Wallenberg Foundation (Grant No. KAW2013.0020) and the Swedish Research Council (VR, Grant No. 2020-03182). H.L. acknowledges the support by the National Science Foundation [grant number 2107923], Division of Chemistry. P.L.R. and A.A. acknowledge support from the European Centre of Excellence in Exascale Computing TREX, funded by the Horizon 2020 program of the European Union under grant no. 952165. I.C.D.M. acknowledges thesis funding from Nantes University. Y.N. acknowledges JSPS KAKENHI (Grant Nos. 19H02682 and 20K15230). M.Ol. and D.S.Ka. acknowledge the support by NSF grant CHE-SDM A (No. 2102619). M.Ol., D.S.Ka., M.H.R., N.F., M.F.G., and X.Y. acknowledge the EU funding within the MUR PNRR "National Center for Gene Therapy and Drugs based on RNA Technology" (Project no. CN00000041 CN3 RNA). D.P. acknowledges the Italian Ministry of University and Research (MUR) for a "Rita Levi Montalcini" grant (PGR18PJMBW), and Universita` di Siena for funding (F-CUR research support contribution). F.P., F.M., F.S., A.N. and M.Ga. acknowledge the Department of Energy-USA Federal Award No: DE-SC0022225. G.R., R.L. and I.F.G. acknowledge support from the Swedish Research Council (VR, Grant No. 2016-03398) and the Olle Engkvist foundation (grant 18-2006). M.R. and A.B. acknowledge the fundings through the "Quantum for Life Center" funded by the Novo Nordisk Foundation (grant NNF20OC0059939). M.R. and M.M. acknowledge support through ETH Research Grant ETH-43 20-2. D.C.S. acknowledges infrastructure support from the Operational Program Competitiveness 2014-2020, Axis 1, under POC/448/1/1 Research infrastructure projects for public R&D institutions/Sections F 2018, through the Research Center with Integrated Techniques for Atmospheric Aerosol Investigation in Romania (RECENT AIR) project, under grant agreement MySMIS no. 127324. R.S. acknowledges the support by the US Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Gas Phase Chemical Physics program through Argonne National Laboratory under Contract DE-AC02-06CH11357. L.U. acknowledges the financial support of the research projects R-143-000A65-133, A-8000709-00-00, and A-8000017-00-00 of the National University of Singapore. V.V. thanks eSSENCE@LU grant 7:3. D.W. acknowledges the Air Force Office of Scientific Research by grant no. FA9550-11-0078. D.Y. acknowledges the support by NSF grant CHE-1954723. J.P.Z. and L.Go. acknowledge the support from the Deutsche Forschungsgemeinschaft (SPP 2102, project GO 1059/8-2). The authors at the University of Vienna thank the Vienna Scientific Cluster for computer resources. The work carried out at the University of Minnesota and the University of Chicago was supported in part by the Air Force Office of Scientific Research by grant FA9550-20-1-0360, the National Science Foundation under grant CHE-2054723, the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award DE-SC0015997, and the Catalyst Design for Decarbonization Center, an Energy Frontier Research Center, which is funded by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under award DE-SC0023383. The authors thank the Research Computing Center (RCC) at the University of Chicago and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for access to computational resources. The NOCI work used resources through the INCITE program of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The authors of the anisotropic exchange ab initio calculations thank the ASPIRE-1 cluster (www.nscc.sg) under the projects 11001278 and 51000267 and the HPC-NUS for computer resources. Part of the calculations were performed on computer resources provided by the Swedish National Infrastructure for Computing (SNIC), partially funded by the Swedish Research Council (grant 2018-05973), at the National Supercomputer Centre in Sweden (NSC, Linkoping University), UPPMAX (Uppsala University) and LUNARC (Lund University), and on the CNRS-IDRIS computer center IDRIS and the regional computer center CRIANN, under projects No. 91842 and No. 2007013, and using HPC resources from GENCI-IDRIS (Grant 2021-101353) and CCIPL/Glicid (Le centre de calcul intensif des Pays de la Loire).; http://hdl.handle.net/10138/568094; 001049599400001

الاتاحة: http://hdl.handle.net/10138/568094

المؤلفون: Cnudde, Pieter, Waroquier, Michel, Van Speybroeck, Veronique

المصدر: CATALYSIS SCIENCE & TECHNOLOGY ; ISSN: 2044-4753 ; ISSN: 2044-4761

مصطلحات موضوعية: Technology and Engineering, Catalysis, INITIO MOLECULAR-DYNAMICS, GENERALIZED GRADIENT APPROXIMATION, TERT-BUTYL CATION, CATALYTIC CRACKING, SCALING RELATIONS, MONOMOLECULAR, CRACKING, PRODUCT DISTRIBUTION, SPATIAL CONSTRAINTS, EXCHANGED ZEOLITES, TRANSITION-STATES

وصف الملف: application/pdf

Relation: https://biblio.ugent.be/publication/01H7JJZ35J4MYH5RFC58CC09NN; http://doi.org/10.1039/d3cy00642e; https://biblio.ugent.be/publication/01H7JJZ35J4MYH5RFC58CC09NN/file/01H7JK0CDR3WKA1SFPEHTW9T1W

الاتاحة: https://biblio.ugent.be/publication/01H7JJZ35J4MYH5RFC58CC09NN
http://hdl.handle.net/1854/LU-01H7JJZ35J4MYH5RFC58CC09NN
https://doi.org/10.1039/d3cy00642e
https://biblio.ugent.be/publication/01H7JJZ35J4MYH5RFC58CC09NN/file/01H7JK0CDR3WKA1SFPEHTW9T1W

المؤلفون: Pathak, Shivesh, Ema López, Ignacio de, Lee, Alex J., Bricker, William P., López Fernández, Rafael, Lehtola, Susi, Rackers, Joshua A.

المساهمون: UAM. Departamento de Química Física Aplicada

مصطلحات موضوعية: Density Functional, Social Interaction, Generalized Gradient Approximation, Química

وصف الملف: application/pdf

Relation: Journal of Chemical Physics; https://doi.org/10.1063/5.0130668; Journal of Chemical Physics 158.17 (2023): 014104; 0021-9606 (print); 1089-7690 (online); http://hdl.handle.net/10486/708386; 014104-1; 014104-14; 158

الاتاحة: http://hdl.handle.net/10486/708386
https://doi.org/10.1063/5.0130668

المؤلفون: Vandana B. Parmar, Aditya M. Vora

المصدر: Bibechana, Vol 19, Iss 1-2 (2022)

مصطلحات موضوعية: Density Functional Theory (DFT), Generalized Gradient Approximation (GGA), Quantum ESPRESSO code, Intercalated compound, Technology, Technology (General), T1-995, Science

وصف الملف: electronic resource

Relation: https://nepjol.info/index.php/BIBECHANA/article/view/46397; https://doaj.org/toc/2091-0762; https://doaj.org/toc/2382-5340

URL الوصول: https://doaj.org/article/65e63550c7d6476890f653eb0a36eeea

المؤلفون: V.B. Parmar, A.M. Vora

المصدر: Eurasian Journal of Physics and Functional Materials, Vol 5, Iss 2, Pp 116-125 (2021)

مصطلحات موضوعية: density functional theory (dft), generalized gradient approximation (gga), ntercalated compound, density of states, energy band structre, fermi surface, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://www.ephys.kz/jour/article/view/150/98; https://doaj.org/toc/2522-9869; https://doaj.org/toc/2616-8537

URL الوصول: https://doaj.org/article/d42464be364a42f4acb50cfc71a63c77

المؤلفون: Vandana B. Parmar, Aditya M. Vora

المصدر: East European Journal of Physics, Iss 1, Pp 93-98 (2021)

مصطلحات موضوعية: density functional theory (dft), transition metal dichalcogenide compounds (tmdcs), generalized gradient approximation (gga), quantum espresso code, intercalated compound, ultra-soft pseudopotential, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://periodicals.karazin.ua/eejp/article/view/16925; https://doaj.org/toc/2312-4334; https://doaj.org/toc/2312-4539

URL الوصول: https://doaj.org/article/4fa582f9fbcf4c129d7a28ccd32e6357

المؤلفون: Aditya M. Vora

المصدر: Bibechana, Vol 19, Iss 1-2 (2022)

مصطلحات موضوعية: DFT, Electronic properties, Generalized Gradient Approximation (GGA), PAW pseudopotential, Technology, Technology (General), T1-995, Science

وصف الملف: electronic resource

Relation: https://nepjol.info/index.php/BIBECHANA/article/view/46838; https://doaj.org/toc/2091-0762; https://doaj.org/toc/2382-5340

URL الوصول: https://doaj.org/article/5327391c3d4d40a3b1071f60a05c802c