Search filters

List of works by 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

scientific article published on 16 November 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.

scientific article published on 29 August 2017

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

scientific article published on 28 January 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.

scientific article published on June 2010

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

scientific article published in March 2014

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

scientific article

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

scientific article published in July 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

scientific article

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

scientific article published on 9 December 2015

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

scientific article published on 01 October 2005

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

scientific article

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

scientific article published on 01 May 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?

scientific article published on 01 June 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.

scientific article published in June 2010

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

scientific article published on 09 June 2007

Visible-Light Photocatalytic Intramolecular Cyclopropane Ring Expansion

scientific article published on 10 May 2017

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

scientific article published on 01 October 2005

Paulina is supported by:

About Paulina

Help