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Collection : Universitat Rovira I Virgili
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Academic Journal

TD-DFT Study of the Light-induced Spin Crossover of Fe(III) Complexes

Subjects: Funcional de densitat; Teoria del; Ferro--CompostosAnglès1463-9076

  • Source: Physical Chemistry Chemical Physics ; http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp06620d#!divAbstract ; 10.1039/C5CP06620D

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Academic Journal

Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study

Subjects: Funcional de densitat; Teoria del; CASSCF/CASPT2Anglès1463-9076

  • Source: Physical Chemistry Chemical Physics ; http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP03534E#!divAbstract ; 10.1039/C6CP03534E

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Academic Journal

Iridium-Catalyzed Asymmetric Hydrogenation with Simple Cyclohexane-Based P/S Ligands: In Situ HP-NMR and DFT Calculations for the Characterization of Reaction Intermediates

Subjects: Catàlisi asimètrica; Iridi; reaction intermediatesAnglès0276-7333

  • Source: Organometallics ; https://pubs.acs.org/doi/10.1021/acs.organomet.5b00790 ; 10.1021/acs.organomet.5b00790

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Academic Journal

AlIII-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity

Subjects: Densitat funcional; Alumini; polymersAnglès0947-6539

  • Source: Chemistry-A European Journal ; https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.201406334 ; 10.1002/chem.201406334

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Dissertation/ Thesis

DFT Studies on Polyoxopalladates and Polyoxometalate-surface Composites: From Structure to Catalysis

Subjects: Ciències; Surface; Polyoxometalate546; 544

  • Source: TDX (Tesis Doctorals en Xarxa)

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Academic Journal

Contrasting photo-switching rates in Azobenzene derivatives: how the nature of the substituent plays a role

Subjects: Photoswitching; uv-visible; td-dft

  • Source: Polymers ; 10.3390/POLYM12051019 ; Polymers . 12 (5): Article number 1019-

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Academic Journal

An improved class of phosphite-oxazoline ligands for Pd-catalyzed allylic substitution reactions

Subjects: Catalysis,Chemistry (Miscellaneous),Chemistry; Physical; PalladiumAnglès

  • Source: Acs Catalysis ; 10.1021/acscatal.9b01166 ; Acs Catalysis. 9 (7): 6033-6048

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Dissertation/ Thesis

Design of tailor-made chiral ligand libraries for C-X bond forming reactions. Study of the key intermediates by NMR and DFT

Subjects: Ciències; Iridium Paladium; phosphite547; 546; 542

  • Source: TDX (Tesis Doctorals en Xarxa)

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Dissertation/ Thesis

Screening of modular and readily available ligand libraries for C-X (X=H, C, N and O) bond forming reactions. The use of DFT studies for catalysts optimization

Subjects: Ciències; P-S and P-N ligands; Asymmetric catalysis547; 546; 542

  • Source: TDX (Tesis Doctorals en Xarxa)

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Academic Journal

Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted ¿-Keggin Polyoxotungstate

Subjects: Catàlisi homogènia; Funcional de densitat; Teoria delAnglès2155-5435

  • Source: Acs Catalysis ; https://pubs.acs.org/doi/abs/10.1021/acscatal.7b02694 ; 10.1021/acscatal.7b02694

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