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

المساهمون: Department of Chemistry, University of Helsinki

مصطلحات موضوعية: Scf theories, Exchange, Dna, Validation, Energies, Database, Ccsd(t), Fields, Pairs, Mp2, 114 Physical sciences

وصف الملف: application/pdf

العلاقة: Pathak , S , Ema Lopez , I , Lee , A J , Bricker , W P , Lopez Fernandez , R , Lehtola , S & Rackers , J A 2023 , ' Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets ' , Journal of Chemical Physics , vol. 158 , no. 1 . https://doi.org/10.1063/5.0130668Test; ORCID: /0000-0001-6296-8103/work/128026561; df02ac7d-f496-4535-acf5-c168a289c04b; http://hdl.handle.net/10138/572228Test; 000907681900001

الإتاحة: http://hdl.handle.net/10138/572228Test

المؤلفون: Ema López, Ignacio¹ (AUTHOR), Ramírez Moreno, Guillermo¹ (AUTHOR), López Fernández, Rafael¹ (AUTHOR), García de la Vega, José Manuel¹ (AUTHOR) garcia.delavega@uam.es

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: 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

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

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

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: Kumar, Anmol, López Fernández, Rafael, Martínez, Frank, Ramírez Moreno, Guillermo, Ema López, Ignacio de, Zorrilla, David, Yeole, Sachin D., Gadre, Shridhar R.

المساهمون: UAM. Departamento de Química Física Aplicada

المصدر: Biblos-e Archivo. Repositorio Institucional de la UAM
instname

مصطلحات موضوعية: Hellmann-Feynman forces, Molecular density topology, Hardware and Architecture, Electrostatic potential, Electrostatics for Intermolecular Complexation, General Physics and Astronomy, Física, Química, Electron density, Sigma-hole

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44060c587aede2e6e3704aaae672f280Test
http://hdl.handle.net/10486/703608Test

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: Ema López, Ignacio

المساهمون: Fernández Rico, Jaime, López Fernández, Rafael, UAM. Departamento de Química Física Aplicada

مصطلحات موضوعية: Química cuántica - Tesis doctorales, Química

وصف الملف: application/pdf

العلاقة: http://hdl.handle.net/10486/665142Test

الإتاحة: http://hdl.handle.net/10486/665142Test