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List of works by Fernando Ruipérez

A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+

scientific article published on 03 February 2012

A natural orbital functional for multiconfigurational states.

scientific article published in April 2011

Aluminium in biological environments: a computational approach.

scientific article published on 28 March 2014

An ab initio theoretical study of the electronic structure of UO2(+) and [UO2(CO3)3]5-.

scientific article published on 30 January 2009

Charge transfer in uranyl(VI) halides [UO2X4]2- (X = F, Cl, Br, and I). A quantum chemical study of the absorption spectra

scientific article published on 01 March 2010

Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

scientific article published in April 2013

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface.

scientific article published on 29 April 2011

Computational study of Be2 using Piris natural orbital functionals ⬇️

scientific article published on September 1, 2012

Design of new disulfide-based organic compounds for the improvement of self-healing materials.

scientific article

Detailed interpretation of the 5f-6d absorption spectrum of U3+ in Cs2NaYCl6 and high pressure effects based on an ab initio simulation

scientific article published on 01 October 2007

Dihydrogen bond interactions as a result of H2 cleavage at Cu, Ag and Au centres.

scientific article published on 22 April 2016

Diradicals and Diradicaloids in Natural Orbital Functional Theory

scientific article published on 05 April 2011

Diselenide Bonds as an Alternative to Outperform the Efficiency of Disulfides in Self-Healing Materials

scientific article published on 19 March 2019

Effect of Molecular Structure in the Chain Mobility of Dichalcogenide-Based Polymers with Self-Healing Capacity

scientific article published on 29 November 2019

Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study ⬇️

scientific article published on September 6, 2011

Electronic spectroscopy and electronic structure of diatomic IrSi.

scientific article published in April 2013

Experimental and computational studies of ring-opening polymerization of ethylene brassylate macrolactone and copolymerization with ε-caprolactone and TBD-guanidine organic catalyst

Homolytic molecular dissociation in natural orbital functional theory

scientific article published on 09 September 2011

Innovative Poly(Ionic Liquid)s by the Polymerization of Deep Eutectic Monomers.

scientific article

Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies

scientific article published on 15 August 2021

Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU

scientific article published on 06 March 2013

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

scientific article published on 27 May 2011

On the Termination Mechanism in the Radical Polymerization of Acrylates.

scientific article published on 21 June 2016

Organocatalyzed Synthesis of Aliphatic Polyesters from Ethylene Brassylate: A Cheap and Renewable Macrolactone

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules

scientific article published on 23 July 2012

Performance of PNOF6 for Hydrogen Abstraction Reactions.

scientific article

Perovskite Solar Cells Based on Oligotriarylamine Hexaarylbenzene as Hole-Transporting Materials

scientific article published on 22 April 2019

Prediction of pressure-induced redshift of f1-->d(t2g)1 excitations in Cs2NaYCl6:Ce3+ and its connection with bond-length shortening

scientific article published on 01 June 2005

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

scientific article published on 23 May 2011

Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

scientific article published on 12 September 2012

Quantum chemical study of 4f-->5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs2NaYCl6. Ce3+ to Tb3+.

scientific article

Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

scientific article published on 01 January 2013

Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S.

scientific article published on 22 May 2013

Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study.

scientific article published on 6 March 2018

The Electronic Structure of the Al3−Anion: Is it Aromatic?

scientific article published on 05 June 2015

The natural orbital functional theory of the bonding in Cr2, Mo2 and W2.

scientific article published on 21 December 2012

The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymers

scientific article published on 01 July 2017

Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives

scientific article published on 7 November 2017

Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf).

scientific article published on 18 June 2013

π⋅⋅⋅H+ ⋅⋅⋅π Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations.

scientific article published on 27 June 2017

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