المؤلفون: E. San-Fabián, J. C. Sancho-García

المصدر: Computation, Vol 7, Iss 4, p 62 (2019)

مصطلحات موضوعية: density-functional theory, strongly correlated systems, non-standard dft methods, emerging dft methods, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2079-3197/7/4/62; https://doaj.org/toc/2079-3197

URL الوصول: https://doaj.org/article/43a39ab3e9fb46b0ac27fc1d59c6d6c4

المؤلفون: M. E. Sandoval-Salinas, R. Bernabeu-Cabañero, A. J. Pérez-Jiménez, E. San-Fabián, J. C. Sancho-García

المساهمون: Universidad de Alicante. Departamento de Química Física, Química Cuántica

مصطلحات موضوعية: Low-and high-spin states, Spin-flip methods, Rhombus-shaped compounds, RAS-srDFT, General Physics and Astronomy, RAS-SF, Physical and Theoretical Chemistry, Organic (poly)radicaloids

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::842a94c6b631464b388376676dd20d0a
https://hdl.handle.net/10045/133774

المؤلفون: Ángel J. Pérez-jiménez, J. J. Palacios, A. J. Pérez-jiménez, E. Louis, E. San-fabián

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://www.phantomsnet.net/files/abstracts/TNT2005/TNT05_PerezJimenez.pdf.

مصطلحات موضوعية: Computational Chemistry

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.375.1085; http://www.phantomsnet.net/files/abstracts/TNT2005/TNT05_PerezJimenez.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.375.1085
http://www.phantomsnet.net/files/abstracts/TNT2005/TNT05_PerezJimenez.pdf

المؤلفون: Izaskun Miguel-García, Diego Cazorla-Amorós, I. Such-Basáñez, Ángel Berenguer-Murcia, Jaime García-Aguilar, E. San Fabián, J. Juan-Juan

المساهمون: Universidad de Alicante. Departamento de Química Inorgánica, Universidad de Alicante. Departamento de Química Física, Universidad de Alicante. Instituto Universitario de Materiales, Materiales Carbonosos y Medio Ambiente, Química Cuántica

المصدر: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)

مصطلحات موضوعية: Inorganic chemistry, Epoxidation, One-Step, 010402 general chemistry, 01 natural sciences, DFT, Catalysis, symbols.namesake, Organic chemistry, Molecule, Química Física, Physical and Theoretical Chemistry, Fourier transform infrared spectroscopy, Spectroscopy, Ferrosilicate, Olefin fiber, Química Inorgánica, Dioxygen, 010405 organic chemistry, Chemistry, 0104 chemical sciences, symbols, Propylene, Raman spectroscopy, Selectivity

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1d3b95458ae7aeddbb178d033f8aded
http://hdl.handle.net/10045/62451

المؤلفون: L. Pastor-Abia, E. San Fabián

المصدر: Theoretical Chemistry Accounts. 118:637-642

مصطلحات موضوعية: Nitrogen molecule, Energy density functional, Chemistry, Excited state, Molecule, Physical and Theoretical Chemistry, Atomic physics, Wave function, Energy (signal processing)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::4e10f40b7327636a21b82ea3c0ebc20c
https://doi.org/10.1007/s00214-007-0356-9

المؤلفون: J. M. García de la Vega, E. San Fabián, J. San Fabián

المساهمون: Universidad de Alicante. Departamento de Química Física, Universidad de Alicante. Instituto Universitario de Materiales, Química Cuántica

المصدر: Journal of chemical theory and computation. 10(11)

مصطلحات موضوعية: Physics, Coupling constant, Absolute deviation, Nuclear magnetic resonance, Exchange interaction, Spin–spin coupling constants, Química Física, Physical and Theoretical Chemistry, Atomic physics, DFT calculations, Computer Science Applications, Spin-½, Hybrid functional

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c913459a37303366fddbf2282d7d5da0
https://pubmed.ncbi.nlm.nih.gov/26584378

المؤلفون: Ángel J. Pérez-Jiménez, Juan Jose Palacios, E. San Fabián, Enrique Louis, J. A. Vergés

المصدر: Nanotechnology. 13:378-381

مصطلحات موضوعية: Materials science, Mechanical Engineering, Fermi level, Ab initio, Molecular electronics, Bioengineering, Nanotechnology, General Chemistry, Carbon nanotube, law.invention, Condensed Matter::Materials Science, symbols.namesake, Electrical resistance and conductance, Mechanics of Materials, Chemical physics, Ab initio quantum chemistry methods, law, symbols, General Materials Science, Molecular orbital, Electrical and Electronic Engineering, Quantum tunnelling

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c9052e19f1dd8c3dcc31cb67eb3cf069
https://doi.org/10.1088/0957-4484/13/3/327

المؤلفون: Jorge Casanueva, E. San Fabián, J. Guilleme, J. San Fabián

المصدر: The Journal of Chemical Physics. 112:4143-4152

مصطلحات موضوعية: Coupling constant, Atomic orbital, Electronic correlation, Core electron, Chemistry, Excited state, General Physics and Astronomy, Physical and Theoretical Chemistry, Atomic physics, Polarization (waves), Wave function, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e479994b236573317cf43e74fb788250
https://doi.org/10.1063/1.480996

المؤلفون: S. Fraga, M. Klobukowski, J. Muszynska, E. San Fabian, K.M.S. Saxena, J.A. Sordo, T.L. Sordo

Resource Type: eBook.

الموضوعات: Atomic structure

Categories: SCIENCE / Chemistry / Physical & Theoretical, SCIENCE / Physics / Quantum Theory, TECHNOLOGY & ENGINEERING / Materials Science / Electronic Materials

المؤلفون: J. M. Pérez-jordá, E. San Fabián, Federico Moscardó

المصدر: International Journal of Quantum Chemistry. 52:1027-1038

مصطلحات موضوعية: Series (mathematics), Chemistry, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, Correlation, Computational chemistry, Large set (Ramsey theory), Density functional theory, Correlation factor, Physical and Theoretical Chemistry, Atomic physics, Spin density, Wave function, Energy (signal processing)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d18f53d8a04d25b4a94b4c984549c900
https://doi.org/10.1002/qua.560520428

المؤلفون: J. M. García de la Vega, E. San Fabián

المصدر: International Journal of Quantum Chemistry. 52:947-956

مصطلحات موضوعية: Chemical substance, Chemistry, Ionization, Symmetry breaking, Physical and Theoretical Chemistry, Configuration interaction, Atomic physics, Condensed Matter Physics, Wave function, Stability (probability), Atomic and Molecular Physics, and Optics, Symmetry (physics), Ion

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8a63ce448dcee2864b97d3ea11f9010d
https://doi.org/10.1002/qua.560520420

المؤلفون: F. Cases, E. San Fabián, Vicente Montiel, Vicente García García, Antonio Aldaz

المصدر: Journal of Molecular Structure: THEOCHEM. 231:169-174

مصطلحات موضوعية: chemistry.chemical_classification, Diketone, Ketone, Bicyclic molecule, Stereochemistry, Condensed Matter Physics, Electrochemistry, Biochemistry, Medicinal chemistry, chemistry, Stable molecule, Physical and Theoretical Chemistry, MINDO, Cis–trans isomerism

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7fdc6c83980ab9677a0af5c7a5577107
https://doi.org/10.1016/0166-1280(91)85214-r

المؤلفون: E. San Fabián, J. M. García de la Vega

المصدر: Chemical Physics. 151:335-342

مصطلحات موضوعية: Electronic correlation, Condensed matter physics, Chemistry, Jahn–Teller effect, Metastability, Gaussian orbital, Ab initio, General Physics and Astronomy, Tetrahedral molecular geometry, Physical and Theoretical Chemistry, Atomic physics, Ground state, Dissociation (chemistry)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::cfb3f2b267660cbdd7d3b842a7a41572
https://doi.org/10.1016/0301-0104(91)80019-e

المؤلفون: E. San-Fabián, A. Guijarro, J. Vergés, G. Chiappe, E. Louis

Relation: http://hdl.handle.net/10.1140/epjb/e2011-20094-1

الاتاحة: http://hdl.handle.net/10.1140/epjb/e2011-20094-1

المؤلفون: B. Miguel, E. San Fabián, J. M. García de la Vega, E. Mena

المصدر: Scopus-Elsevier

مصطلحات موضوعية: Computational chemistry, Chemistry, Jahn–Teller effect, General Engineering, Ab initio, Electronic structure, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d5dcc8ef62f1de3649fce384844e2ef
http://www.scopus.com/inward/record.url?eid=2-s2.0-0012792503&partnerID=MN8TOARS

المؤلفون: J. M. García de la Vega, B. Miguel, E. San Fabián

المصدر: Scopus-Elsevier

مصطلحات موضوعية: Computational chemistry, Chemistry, Jahn–Teller effect, Polyatomic ion, Physical chemistry, Physical and Theoretical Chemistry, Condensed Matter Physics, Spectroscopy, Wave function, Atomic and Molecular Physics, and Optics, Dissociation (chemistry)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd960fa26c2cb910a959ae6cdbc4587f
http://www.scopus.com/inward/record.url?eid=2-s2.0-0001117899&partnerID=MN8TOARS

المؤلفون: G Chiappe, E Louis, E San-Fabián, J A Vergés

المصدر: Journal of Physics: Condensed Matter; 11/25/2015, Vol. 27 Issue 46, p1-1, 1p