المؤلفون: Visby, Kristin, Spanget-Larsen, Jens

المصدر: Visby , K & Spanget-Larsen , J 2022 , ' On the complexity of the 1,3-dithiole-2-thione chromophore : UV-Vis polarization spectroscopy and theoretical calculations ' , Chemical Physics , vol. 560 , no. 2-3 , 111574 . https://doi.org/10.1016/j.chemphys.2022.111574

مصطلحات موضوعية: Linear Dichroism (LD), Polarization spectroscopy, Electronic transitions, UV-Vis spectroscopy, Time-Dependent Density Functional Theory (TD-DFT), Diffuse basis functions

وصف الملف: application/pdf

الاتاحة: https://forskning.ruc.dk/da/publications/1aff8f96-3feb-403c-8534-00d4f7a6a719
https://doi.org/10.1016/j.chemphys.2022.111574
https://hdl.handle.net/1800/1aff8f96-3feb-403c-8534-00d4f7a6a719
https://rucforsk.ruc.dk/ws/files/81962182/1_s2.0_S030101042200129X_main.pdf

المؤلفون: Robert S. Treß (12035729), Christof Hättig (1666012), Sebastian Höfener (1487740)

مصطلحات موضوعية: Biophysics, Biotechnology, Biological Sciences not elsewhere classified, Physical Sciences not elsewhere classified, strong nuclear attraction, mean absolute deviation, frozen solvent approximation, frozen density embedding, effective embedding potential, conventional embedding potential, 2 )) scheme, complex systems employing, state electron spill, proposed approach leads, diffuse basis functions, local excited states, diffuse functions, excited states, charge spill, employing pseudopotentials, electron pseudopotentials, target molecule, tackle excited, supermolecular calculations, sufficiently compensated, resulting potentials, repulsive enough, repulsive contributions, present work, pauli repulsion

Relation: https://figshare.com/articles/journal_contribution/Employing_Pseudopotentials_to_Tackle_Excited-State_Electron_Spill-Out_in_Frozen_Density_Embedding_Calculations/19111352

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00732.s001

المؤلفون: Hernández-Martínez, Laura, Brémond, Éric, Pérez-Jiménez, Ángel J., San-Fabián, Emilio, Adamo, Carlo, Sancho-Garcia, Juan-Carlos

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

مصطلحات موضوعية: Atomic excitation energies, Diffuse basis functions, Double-hybrid density functionals, Química Física

Relation: https://doi.org/10.1002/qua.26193; info:eu-repo/grantAgreement/MINECO//FIS2015-64222-C2-2-P; International Journal of Quantum Chemistry. 2020, 120(11): e26193. doi:10.1002/qua.26193; 0020-7608 (Print); 1097-461X (Online); http://hdl.handle.net/10045/106249

الاتاحة: http://hdl.handle.net/10045/106249
https://doi.org/10.1002/qua.26193

المؤلفون: Juan Carlos Sancho-García, Emilio San-Fabián, Éric Brémond, Carlo Adamo, Ángel J. Pérez-Jiménez, Laura Hernández-Martínez

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

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

مصطلحات موضوعية: Engineering, 010304 chemical physics, business.industry, Science and engineering, Atomic excitation energies, Library science, Advanced materials, Double-hybrid density functionals, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Work (electrical), Internship, 0103 physical sciences, Diffuse basis functions, Química Física, Physical and Theoretical Chemistry, business, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2377432d8500f5c82b58cabbdd3fb16
http://hdl.handle.net/10045/106249

المؤلفون: Kenneth G. Dyall (2338363), Paweł Tecmer (1743709), Ayaki Sunaga (11421179)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Molecular Biology, Physiology, Pharmacology, Immunology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, weakly bound anions, potential energy curves, group 11 monocations, group 11 elements, group 1 anions, diffuse basis sets, 1 weighted average, group 2 elements, diffuse basis functions, 2 , 2 , groups 2, n <, sup ><, response properties, ra ), periodic table, frli molecules, electron affinities

Relation: https://figshare.com/articles/journal_contribution/Diffuse_Basis_Functions_for_Relativistic_s_and_d_Block_Gaussian_Basis_Sets/21727925

الاتاحة: https://doi.org/10.1021/acs.jctc.2c01050.s003

المؤلفون: Universidad de Alicante. Departamento de Química Física, Hernández-Martínez, Laura, Brémond, Éric, Pérez-Jiménez, Ángel J., San-Fabián, Emilio, Adamo, Carlo, Sancho-Garcia, Juan-Carlos

مصطلحات الفهرس: Atomic excitation energies, Diffuse basis functions, Double-hybrid density functionals, info:eu-repo/semantics/article

URL: http://hdl.handle.net/10045/106249
https://doi.org/10.1002/qua.26193
https://doi.org/10.1002/qua.26193
info:eu-repo/grantAgreement/MINECO//FIS2015-64222-C2-2-P