المؤلفون: Ema López, Ignacio, Ramírez Moreno, Guillermo, López Fernández, Rafael, García de la Vega, José Manuel

المصدر: Journal of Chemical Physics; 6/28/2023, Vol. 158 Issue 24, p1-16, 16p

مصطلحات موضوعية: ATOMIZATION, ATOMS, EQUILIBRIUM, MOLECULES

المؤلفون: Ema López, Ignacio de, Ramírez Moreno, Guillermo, López Fernández, Rafael, San Fabián Maroto, Jesús, García de la Vega, José Manuel

المساهمون: UAM. Departamento de Química Física Aplicada

مصطلحات موضوعية: Dissociation energies, Extrapolation to complete basis set, Neon clusters, SIGMA-s basis set, Química

وصف الملف: application/pdf

العلاقة: ChemPhysChem; https://doi.org/10.1002/cphc.202300485Test; ChemPhysChem 24.24 (2023): e202300485; 1439-4235 (print); 1439-7641 (online); http://hdl.handle.net/10486/709099Test; e202300485-1; 24; e202300485-11

الإتاحة: https://doi.org/10.1002/cphc.202300485Test
http://hdl.handle.net/10486/709099Test

المؤلفون: López, Rafael, Martínez, Frank, Ema López, Ignacio de, García de la Vega, José Manuel, Ramírez, Guillermo

المساهمون: UAM. Departamento de Química Física Aplicada

مصطلحات موضوعية: Atoms in molecules, Chemical reactivity, Electron density, Molecular electrostatic potential, Noncovalent interactions, Química

وصف الملف: application/pdf

العلاقة: Computation; Computation 7.4 (2019): 64; 2079-3197 (online); http://hdl.handle.net/10486/709307Test; 14

الإتاحة: http://hdl.handle.net/10486/709307Test

المؤلفون: Ema López, Ignacio de, Ramírez Moreno, Guillermo, López Fernández, Rafael, García de la Vega, José Manuel

المساهمون: UAM. Departamento de Química Física Aplicada

مصطلحات موضوعية: Chinese Continental Scientific Drilling Project, Extrapolation, Fellers, Física, Química

وصف الملف: application/pdf

العلاقة: Computation; https://doi.org/10.3390/computation10050065Test; Computation 10.5 (2022): 65; 2079-3197 (online); http://hdl.handle.net/10486/706977Test; 65-1; 65-13; 10

الإتاحة: https://doi.org/10.3390/computation10050065Test
http://hdl.handle.net/10486/706977Test

المؤلفون: Botella, María, Ema López, Ignacio de, San Fabián Maroto, Jesús, García de la Vega, José Manuel

المساهمون: UAM. Departamento de Química Física Aplicada

مصطلحات موضوعية: Asp dipeptide model, Density functional theory, Karplus equations, Side-chain conformation, Spin–spin coupling constants, Física, Química

وصف الملف: application/pdf

العلاقة: International Journal of Quantum Chemistry; https://doi.org/10.1002/qua.26979Test; International Journal of Quantum Chemistry 122.21 (2022): e26979; 0020-7608 (print); 1097-461X (online); http://hdl.handle.net/10486/703605Test; e26979-1; 21; e26979-10; 122

الإتاحة: https://doi.org/10.1002/qua.26979Test
http://hdl.handle.net/10486/703605Test

المؤلفون: San Fabián, Jesús, Ema, Ignacio, Omar, Salama, García De La Vega, Jose Manuel

المساهمون: UAM. Departamento de Química Física Aplicada

مصطلحات موضوعية: Dipeptides, NMR, SSCCs, Karplus equation, Química

وصف الملف: application/pdf

العلاقة: Journal of Chemical Information and Modeling; https://doi.org/10.1021/acs.jcim.1c00773Test; Journal of Chemical Information and Modeling 61 (2021): 6012-6023; 1549-9596 (print); 1549-960X (online); http://hdl.handle.net/10486/700592Test; 6012; 12; 6023; 61

الإتاحة: https://doi.org/10.1021/acs.jcim.1c00773Test
http://hdl.handle.net/10486/700592Test

المؤلفون: San Fabián, Jesús, Ema, Ignacio, Omar, Salama, García de la Vega, Jose Manuel

المصدر: Journal of Chemical Information and Modeling ; volume 61, issue 12, page 6012-6023 ; ISSN 1549-9596 1549-960X

مصطلحات موضوعية: Library and Information Sciences, Computer Science Applications, General Chemical Engineering, General Chemistry

الإتاحة: https://doi.org/10.1021/acs.jcim.1c00773Test

المؤلفون: San Fabián, Jesús, Omar, Salama, García de la Vega, José Manuel

المصدر: Briefings in Bioinformatics ; volume 22, issue 5 ; ISSN 1467-5463 1477-4054

مصطلحات موضوعية: Molecular Biology, Information Systems

الإتاحة: https://doi.org/10.1093/bib/bbab020Test
http://academic.oup.com/bib/article-pdf/22/5/bbab020/40261567/bbab020.pdfTest

المؤلفون: Ema López, Ignacio de, Ramírez Moreno, Guillermo, López Fernández, Rafael, García de la Vega, José Manuel

المساهمون: UAM. Departamento de Química Física Aplicada

المصدر: Computation; Volume 10; Issue 5; Pages: 65

مصطلحات موضوعية: He atomic basis sets, helium dimer, He2 potential well, correlation energy, complete basis set, sigma basis set, General Computer Science, Applied Mathematics, Modeling and Simulation, Chinese Continental Scientific Drilling Project, Extrapolation, Física, Fellers, Química, Theoretical Computer Science

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9eeb8a8a34cc3366ec4d65c877e12f95Test
https://doi.org/10.3390/computation10050065Test

المؤلفون: Crespo-Otero, Rachel, Suardíaz, Reynier, Montero, Luis Alberto, Garcia de la Vega, José Manuel

المصدر: Crespo-Otero , R , Suardíaz , R , Montero , L A & Garcia de la Vega , J M 2007 , ' Potential Energy Surfaces and Jahn - Teller Effect on CH 4 •••NO Complexes ' , The Journal of Chemical Physics , vol. 127 , no. 10 , 104305 . https://doi.org/10.1063/1.2752805Test

مصطلحات موضوعية: Jahn-Teller distortion, Band gap, Zero point energy, Correlation-consistent basis sets

الإتاحة: https://doi.org/10.1063/1.2752805Test
https://hdl.handle.net/1983/1f1dbb2f-8378-45e7-9932-532b31944c18Test
https://research-information.bris.ac.uk/en/publications/1f1dbb2f-8378-45e7-9932-532b31944c18Test