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List of works by Josep M. Luis

A CuI/CuIII prototypical organometallic mechanism for the deactivation of an active pincer-like CuI catalyst in Ullmann-type couplings.

scientific article published on 21 July 2017

A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions

scientific article published on 12 November 2012

A Unified Electro- and Photocatalytic CO2 to CO Reduction Mechanism with Aminopyridine Cobalt Complexes

scientific article published on 26 December 2019

A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes

scientific article

A different approach for calculating Franck-Condon factors including anharmonicity

scientific article published in January 2004

A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

scientific article published on 22 May 2020

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

scientific article published on 01 October 2006

Accurate Evaluation of Vibrational Nonlinear Optical Properties

article

Acid-triggered O-O bond heterolysis of a nonheme FeIII(OOH) species for the stereospecific hydroxylation of strong C-H bonds.

scientific article

Alkane Hydroxylation by a Nonheme Iron Catalyst that Challenges the Heme Paradigm for Oxygenase Action

scientific article published on 05 December 2007

An Objective Alternative to IUPAC's Approach To Assign Oxidation States

scientific article published on 25 June 2018

An Objective Alternative to IUPAC's Approach To Assign Oxidation States

An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases

Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)

scientific article published on 01 October 2006

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Aromaticity Analysis of Lithium Cation/ π Complexes of Aromatic Systems

scientific article published on 01 December 2005

Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adducts

Aryl-copper(III)-acetylides as key intermediates in Csp2-Csp model couplings under mild conditions

scientific article published on 10 July 2014

Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

scientific article published in April 2004

Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene

article

Calculation of Franck–Condon factors including anharmonicity: Simulation of the C2H4+X̃B3u2←C2H4X̃Ag1 band in the photoelectron spectrum of ethylene

scientific article published on 01 May 2005

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates

article

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

scientific article published on 31 May 2019

Carboxylate-Assisted Formation of Aryl-Co(III) Masked-Carbenes in Cobalt-Catalyzed C-H Functionalization with Diazo Esters.

scientific article published on 18 September 2017

Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations

article

Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

scientific article published on 19 August 2015

Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials

scientific article published in January 2014

Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent.

scientific article published on 19 August 2015

Computational insight into Wilkinson's complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation

Corrigendum: Diels-Alder and Retro-Diels-Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability

scholarly article published in Chemistry—A European Journal

Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites

scientific article published on 13 December 2018

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

article published in 2000

Diels–Alder and Retro‐Diels–Alder Cycloadditions of (1,2,3,4,5‐Pentamethyl)cyclopentadiene to La@C2v‐C82: Regioselectivity and Product Stability ⬇️

scientific article published on February 10, 2013

Direct observation of two-electron Ag(I)/Ag(III) redox cycles in coupling catalysis

scientific article published on 11 July 2014

Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity ⬇️

scientific article published on January 3, 2013

Electronic Effects on Single-Site Iron Catalysts for Water Oxidation

scientific article published on 24 May 2013

Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28

article

Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides

scientific article published on 30 July 2012

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene.

scientific article published on December 2010

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

scientific article published on 14 October 2010

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect

Evaluation of the Nonlinear Optical Properties for Annulenes with Hückel and Möbius Topologies

scientific article published on 28 October 2011

Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch

scientific article published on 01 November 2012

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

article

Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non-π-Conjugated Organic Molecules

article

H2 oxidation versus organic substrate oxidation in non-heme iron mediated reactions with H2O2.

scientific article published on 27 August 2015

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

scientific article published in 2022

Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles

article

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Iron and Manganese Catalysts for the Selective Functionalization of Arene C(sp(2) )-H Bonds by Carbene Insertion

scientific article published on 18 April 2016

Isolation of Key Organometallic Aryl-Co(III) Intermediates in Cobalt-Catalyzed C(sp(2))-H Functionalizations and New Insights into Alkyne Annulation Reaction Mechanisms

scientific article published on 10 October 2016

L'Oeuvre of Bernie Kirtman

L'Oeuvre of Bernie Kirtman

Linear and nonlinear optical properties of [60]fullerene derivatives.

scientific article published on 15 January 2009

Linear response functions for a vibrational configuration interaction state

scientific article published on 01 December 2006

Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes

Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization

article published in 2018

Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex

scientific article published on 06 November 2020

Mechanistic insights into the S2-type reactivity of aryl-Co(iii) masked-carbenes for C-C bond forming transformations

scientific article published on 29 May 2018

Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character

scientific article published on 17 April 2018

Modeling the cis-oxo-labile binding site motif of non-heme iron oxygenases: water exchange and oxidation reactivity of a non-heme iron(IV)-oxo compound bearing a tripodal tetradentate ligand.

scientific article

Nanosized trigonal prismatic and antiprismatic CuII coordination cages based on tricarboxylate linkers

scientific article published on 18 February 2008

Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD

Nonlinear optical properties and large amplitude anharmonic vibrational motions

article

Nonlinear optical response of endohedral all-metal electride cages 2e−Mg2+(M@E12)2−Ca2+ (M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)

Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO.

scientific article published in February 2016

O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core

scientific article published on 20 January 2012

O2 activation and selective phenolate ortho hydroxylation by an unsymmetric dicopper mu-eta1:eta1-peroxido complex.

scientific article published on March 2010

Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions

article published in 2011

Olefin-dependent discrimination between two nonheme HO-FeV=O tautomeric species in catalytic H2O2 epoxidations

scientific article published in January 2009

On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations

scientific article published on 01 August 2001

On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties

On the existence and characterization of molecular electrides

scientific article published in March 2015

On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

scientific article

On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF.

scientific article

Origin-Independent Decomposition of the Static Polarizability

scientific article published on 15 January 2021

Oxidant-Free Au(I)-Catalyzed Halide Exchange and Csp2–O Bond Forming Reactions

scientific article published on 05 October 2015

Partition of optical properties into orbital contributions

scientific article published on 01 July 2019

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

article

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

scientific article published on 01 February 2020

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

scientific article published on 16 May 2013

Prediction of the linear and nonlinear electric susceptibilities of 3-methyl-4-nitropyridine-N-oxyde (POM) and meta-nitroaniline (mNA) crystals with account of electronic and molecular vibrational contributions

Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

scientific article published on 06 July 2018

Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures ⬇️

scientific article published on 29 March 2017

Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex

scientific article published on 01 November 2006

Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex

Relations among several nuclear and electronic density functional reactivity indexes

Relevance of the DFT method to study expanded porphyrins with different topologies

scientific article published on 30 September 2017

Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene

scientific article published on 18 July 2013

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes.

scientific article published on 10 June 2009

Self-assembled tetragonal prismatic molecular cage highly selective for anionic π guests.

scientific article published on 4 December 2012

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

scientific article published on 01 March 2008

Simulation of photoelectron spectra with anharmonicity fully included: Application to the X̃A22←X̃A11 band of furan

scientific article published on 01 July 2006

Spin-state-corrected Gaussian-type orbital basis sets

scientific article published in July 2010

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange

scientific article published on 01 February 2009

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

article

The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h‐C78: Comparison with D3h‐C78 and M3N@D3h‐C78 (M=Sc and Y) Reactivity ⬇️

scholarly article by Marc Garcia-Borràs et al published 19 April 2012 in Chemistry—A European Journal

The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes

scientific article published on 6 April 2012

The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

scientific article published on 14 January 2016

The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

scientific article published on 01 June 2004

The mechanism of stereospecific C-H oxidation by Fe(Pytacn) complexes: bioinspired non-heme iron catalysts containing cis-labile exchangeable sites

scientific article

The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

scientific article published on July 2014

The vibrational auto-adjusting perturbation theory

Theoretical study of the hydroxylation of phenolates by the Cu(2)O (2)(N,N'-dimethylethylenediamine) (2) (2+) complex

scientific article published on 30 October 2008

Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo–copper(II) complex

scientific article published on 18 November 2008

Theoretical study of the water oxidation mechanism with non-heme Fe(Pytacn) iron complexes. Evidence that the Fe(IV)(O)(Pytacn) species cannot react with the water molecule to form the O-O bond

scientific article published on 9 May 2014

Treatment of Vibronic Interactions Using Variational Methods for Nuclear Motion

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3.

scientific article

Trifluoromethylation of a Well-Defined Square-Planar Aryl-NiII Complex involving NiIII /CF3. and NiIV -CF3 Intermediate Species.

scientific article published on 7 July 2017

Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes.

scientific article published on 19 December 2017

Unraveling the mechanism of water oxidation catalyzed by nonheme iron complexes

scientific article published on 26 March 2014

Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy

scientific article published on 18 November 2022

Variational calculation of static and dynamic vibrational nonlinear optical properties

scientific article published on 01 August 2007

Variational calculation of vibrational linear and nonlinear optical properties.

scientific article

Vibration and two-photon absorption

article

Vibrational nonlinear optical properties of spatially confined weakly bound complexes

scientific article

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