Lista de obras - Xavier Solans-Monfort - Dominio Público Uruguay

A DFT periodic study on the interaction between O2 and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet-singlet energy gap

artículo científico publicado en 2009

Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations

scientific article published on 01 March 2005

Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils.

artículo científico publicado en 2017

Computational study on donor-acceptor optical markers for Alzheimer's disease: a game of charge transfer and electron delocalization.

artículo científico publicado en 2016

Coordination of NO(2) to Cu and Mg in M(NO(2))(2) Complexes. A Theoretical Study

scientific article published on 01 September 1998

DFT calculations of d0M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr–C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties

scientific article published on 30 May 2006

DFT mechanistic study on diene metathesis catalyzed by Ru-based Grubbs-Hoveyda-type carbenes: the key role of pi-electron density delocalization in the Hoveyda ligand.

artículo científico publicado en 2010

DFT study on the reaction mechanism of the ring closing enyne metathesis (RCEYM) catalyzed by molybdenum alkylidene complexes.

artículo científico publicado en 2014

DFT study on the recovery of Hoveyda-grubbs-type catalyst precursors in enyne and diene ring-closing metathesis.

artículo científico publicado en 2013

Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils.

artículo científico publicado en 2015

Electron hole formation in acidic zeolite catalysts

scientific article published on 01 September 2004

Enhanced photocatalytic activity of gold nanoparticles driven by supramolecular host-guest chemistry

artículo científico publicado en 2017

Hydrazine N-N Bond Cleavage over Silica-Supported Tantalum-Hydrides.

artículo científico publicado en 2015

Hydrogen Bond vs Proton Transfer in HZSM5 Zeolite. A Theoretical Study

artículo científico publicado en 2005

Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study

artículo científico publicado en 2017

Mechanistic Insights into Ring-Closing Enyne Metathesis with the Second-Generation Grubbs-Hoveyda Catalyst: A DFT Study

scientific article published on 26 May 2011

Organocatalytic vs. Ru-based electrochemical hydrogenation of nitrobenzene in competition with the hydrogen evolution reaction

artículo científico publicado en 2020

O–O Bond activation in H2O2 and (CH3)3C-OOH mediated by [Ni(cyclam)(CH3CN)2](ClO4)2: Different mechanisms to form the same Ni(iii) product?

artículo científico publicado en 2011

Shutting down secondary reaction pathways: the essential role of the pyrrolyl ligand in improving silica supported d(0)-ML4 alkene metathesis catalysts from DFT calculations.

artículo científico publicado en 2010

Understanding d0-Olefin Metathesis Catalysts: Which Metal, Which Ligands?

scientific article published on 09 June 2007

Visible-Light Photocatalytic Intramolecular Cyclopropane Ring Expansion

artículo científico publicado en 2017

d0Re-Based Olefin Metathesis Catalysts, Re(⋮CR)(CHR)(X)(Y): The Key Role of X and Y Ligands for Efficient Active Sites

artículo científico publicado en 2005

Lista de obras de Xavier Solans-Monfort

A DFT periodic study on the interaction between O2 and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet-singlet energy gap

Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations

Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils.

Computational study on donor-acceptor optical markers for Alzheimer's disease: a game of charge transfer and electron delocalization.

Coordination of NO(2) to Cu and Mg in M(NO(2))(2) Complexes. A Theoretical Study

DFT calculations of d0M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr–C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties

DFT mechanistic study on diene metathesis catalyzed by Ru-based Grubbs-Hoveyda-type carbenes: the key role of pi-electron density delocalization in the Hoveyda ligand.

DFT study on the reaction mechanism of the ring closing enyne metathesis (RCEYM) catalyzed by molybdenum alkylidene complexes.

DFT study on the recovery of Hoveyda-grubbs-type catalyst precursors in enyne and diene ring-closing metathesis.

Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils.

Electron hole formation in acidic zeolite catalysts

Enhanced photocatalytic activity of gold nanoparticles driven by supramolecular host-guest chemistry

Hydrazine N-N Bond Cleavage over Silica-Supported Tantalum-Hydrides.

Hydrogen Bond vs Proton Transfer in HZSM5 Zeolite. A Theoretical Study

Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study

Mechanistic Insights into Ring-Closing Enyne Metathesis with the Second-Generation Grubbs-Hoveyda Catalyst: A DFT Study

Organocatalytic vs. Ru-based electrochemical hydrogenation of nitrobenzene in competition with the hydrogen evolution reaction

O–O Bond activation in H2O2 and (CH3)3C-OOH mediated by [Ni(cyclam)(CH3CN)2](ClO4)2: Different mechanisms to form the same Ni(iii) product?

Shutting down secondary reaction pathways: the essential role of the pyrrolyl ligand in improving silica supported d(0)-ML4 alkene metathesis catalysts from DFT calculations.

Understanding d0-Olefin Metathesis Catalysts: Which Metal, Which Ligands?

Visible-Light Photocatalytic Intramolecular Cyclopropane Ring Expansion

d0Re-Based Olefin Metathesis Catalysts, Re(⋮CR)(CHR)(X)(Y): The Key Role of X and Y Ligands for Efficient Active Sites