Solvent and relativistic effects on chemical shifts in uranyl carboxylate complexes: insights from Ab initio molecular dynamics and DFT calculations (2025)
- Authors:
- USP affiliated authors: DUCATI, LUCAS COLUCCI - IQ ; RAIMO, LUCAS BARRETO - IQ
- Unidade: IQ
- Subjects: DINÂMICA; URÂNIO; ACTINÍDIOS
- Agências de fomento:
- Language: Inglês
- Imprenta:
- Publisher: Sociedade Brasileira de Química/SBQ
- Publisher place: São Paulo
- Date published: 2025
- Source:
- Título: Anais
- Conference titles: Reunião Anual da Sociedade Brasileira de Química/RASBQ
-
ABNT
RAIMO, Lucas Barreto e DUCATI, Lucas Colucci. Solvent and relativistic effects on chemical shifts in uranyl carboxylate complexes: insights from Ab initio molecular dynamics and DFT calculations. 2025, Anais.. São Paulo: Sociedade Brasileira de Química/SBQ, 2025. Disponível em: https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf. Acesso em: 11 jan. 2026. -
APA
Raimo, L. B., & Ducati, L. C. (2025). Solvent and relativistic effects on chemical shifts in uranyl carboxylate complexes: insights from Ab initio molecular dynamics and DFT calculations. In Anais. São Paulo: Sociedade Brasileira de Química/SBQ. Recuperado de https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf -
NLM
Raimo LB, Ducati LC. Solvent and relativistic effects on chemical shifts in uranyl carboxylate complexes: insights from Ab initio molecular dynamics and DFT calculations [Internet]. Anais. 2025 ;[citado 2026 jan. 11 ] Available from: https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf -
Vancouver
Raimo LB, Ducati LC. Solvent and relativistic effects on chemical shifts in uranyl carboxylate complexes: insights from Ab initio molecular dynamics and DFT calculations [Internet]. Anais. 2025 ;[citado 2026 jan. 11 ] Available from: https://www.sbq.org.br/48ra/anexos/ANAIS-48rasbq.pdf - Differences on the NMR parameters of the 1,2-dihaloethenes isomers
- A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories
- Estudo do isomerismo rotacional do captopril
- Molecular orbital analysis of the halogen dependence of nuclear magnetic shielding in 'PX IND. 3' and 'POX IND. 3' (X = F, Cl, Br, I)
- NMR J-coupling constants of Tl−Pt bonded metal complexes in aqueous solution: ab initio molecular dynamics and localized orbital analysis
- Density functional calibration for indirect spin-spin coupling constant calculations
- Efeito do solvente no deslocamento químico de nitrogênio em azóis via dinâmica molecular ab initio
- Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding
- Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents
- NMR J-Coupling constants of Tl–Pt bonded metal complexes in aqueous solution: ab Initio molecular dynamics and localized orbital analysis
Download do texto completo
| Tipo | Nome | Link | |
|---|---|---|---|
 |
3265136.pdf | Direct link |
How to cite
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
