I. P. R. Moreira

发表

Importance of the embedding environment on the strain within small rings in siliceous materials

F. Illas, S. Bromley, I. P. R. Moreira, 2006 .

Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states.

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2019, Journal of chemical theory and computation.

Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics

J. M. Bofill, W. Quapp, J. Rubio-Martínez, 2018, Theoretical Chemistry Accounts.

Through-bond and through-space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects

V. Barone, F. Illas, I. P. R. Moreira, 1999 .

Effect of Fock exchange on the electronic structure and magnetic coupling in NiO

Richard L. Martin, F. Illas, I. P. R. Moreira, 2002 .

Comment on "about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)].

C. Adamo, F. Illas, J. Malrieu, 2006, The Journal of chemical physics.

Theoretical Study of NH3 Chemisorption on Pt(111)

F. Illas, N. López, I. P. R. Moreira, 1998 .

Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site

F. Illas, J. M. Bofill, J. Malrieu, 2002 .

Exchange Coupling Inversion in a High-Spin Organic Triradical Molecule.

C. Rovira, J. Veciana, S. Bromley, 2016, Nano letters.

Disruption of the Chemical Environment and Electronic Structure in p-Type Cu2O Films by Alkaline Doping

F. Sanz, I. P. R. Moreira, F. Caballero-Briones, 2012 .

Evidence of magnetic ordering of paramagnetic surface defects on partially hydroxylated MgO nanocrystals

F. Illas, I. P. R. Moreira, J. Wojdel, 2008 .

Triplet–singlet gap in structurally flexible organic diradicals

F. Illas, I. P. R. Moreira, Daniel Reta Mañeru, 2015, Theoretical Chemistry Accounts.

Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals

F. Illas, I. P. R. Moreira, S. N. Datta, 2014, Theoretical Chemistry Accounts.

Differential behavior of amino-imino constitutional isomers in nonlinear optical processes.

J. M. Bofill, I. P. R. Moreira, B. Villacampa, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms

F. Illas, J. M. Bofill, I. P. R. Moreira, 2000, J. Comput. Chem..

Highly Adiabatic Time-Optimal Quantum Driving at Low Energy Cost

J. M. Bofill, I. P. R. Moreira, G. Albareda, 2022, Physical Review Letters.

The structural relaxation of the α-Al2O3(0001) – an investigation of potential errors

B. G. Searle, F. Illas, J. Gomes, 2001 .

Chemical bonding and electronic and magnetic structure in LaOFeAs.

F. Illas, I. P. R. Moreira, J. Wojdel, 2009, Journal of the American Chemical Society.

Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches

V. Barone, F. Illas, I. P. R. Moreira, 2000 .

Approaching Nanoscale Oxides: Models and Theoretical Methods

Konstantin M. Neyman, F. Illas, S. Bromley, 2009 .

Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

J. Malrieu, I. P. R. Moreira, O. Castell, 1997 .

Local character of magnetic coupling in ionic solids

F. Illas, J. Malrieu, I. P. R. Moreira, 1999 .

Ab initio study of MF 2 ÑMMn, Fe, Co, NiÖ rutile-type compounds using the periodic unrestricted Hartree-Fock approach

R. Orlando, I. P. R. Moreira, R. Dovesi, 2000 .

Detailed ab-initio analysis of the magnetic coupling in CuF2

F. Illas, I. P. R. Moreira, R. Dovesi, 2000 .

Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.

F. Illas, I. P. R. Moreira, S. Youngme, 2013, Physical chemistry chemical physics : PCCP.

New series of triply bridged dinuclear Cu(II) compounds: synthesis, crystal structure, magnetic properties, and theoretical study.

F. Illas, I. P. R. Moreira, S. Youngme, 2011, Inorganic chemistry.

Performance of plane‐wave‐based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems

Francesc Illas, Pablo Rivero, Christoph Loschen, 2009, J. Comput. Chem..

Quantum Zermelo problem for general energy resource bounds

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2020, 2005.07304.

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Francesc Illas, Ángel J. Pérez-Jiménez, Ibério de Pinho Ribeiro Moreira, 2007, J. Comput. Chem..

Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations

F. Illas, I. P. R. Moreira, Ò. Iglesias, 2002, cond-mat/0205654.

Extent and limitations of density-functional theory in describing magnetic systems

F. Illas, J. M. Bofill, I. P. R. Moreira, 2004 .

Multiconfigurational Perturbation Theory: An Efficient Tool to Predict Magnetic Coupling Parameters in Biradicals, Molecular Complexes, and Ionic Insulators

Coen de Graaf, Francesc Illas, Carmen Sousa, 2001 .

Foundations of AB Initio Theory and Applications to Chemisorption and Bulk Properties using the Cluster Model Approach

F. Illas, N. López, I. P. R. Moreira, 2000 .

A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics.

Francesc Illas, F. Illas, I. P. R. Moreira, 2006, Physical chemistry chemical physics : PCCP.

Unconventional biradical character of titanium enolates.

J. M. Bofill, I. P. R. Moreira, J. Anglada, 2008, Journal of the American Chemical Society.

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

G. Scuseria, F. Illas, I. P. R. Moreira, 2009 .

Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low-dimensional magnetic systems

I. P. R. Moreira, R. Dovesi, 2004 .

The Triplet-Singlet Gap in the m-Xylylene Radical: A Not So Simple One.

F. Illas, I. P. R. Moreira, S. N. Datta, 2014, Journal of chemical theory and computation.

A 2D rhomboidal system of manganese(ii) [Mn(3-MeC6H4COO)2(H2O)2]n with spin canting: rationalization of the magnetic exchange.

I. P. R. Moreira, M. Corbella, M. Font‐Bardia, 2018, Dalton transactions.

Spin Adapted versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes.

F. Illas, I. P. R. Moreira, Rosendo Valero, 2015, Journal of chemical theory and computation.

Handling Magnetic Coupling in Trinuclear Cu(II) Complexes.

F. Illas, I. P. R. Moreira, Daniel Reta Mañeru, 2015, Journal of chemical theory and computation.

Toward the design of ferromagnetic molecular complexes: magnetostructural correlations in ferromagnetic triply bridged dinuclear Cu(II) compounds containing carboxylato and hydroxo bridges.

F. Illas, I. P. R. Moreira, S. Youngme, 2010, Inorganic chemistry.

Ab initio study of the magnetic interactions in the spin-ladder compound SrCu 2 O 3

F. Illas, I. P. R. Moreira, C. Graaf, 1999 .

Electronic Structure and Magnetic Properties of CuFeS2.

I. P. R. Moreira, P. Alemany, J. Llanos, 2015, Inorganic chemistry.

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials

F. Viñes, S. Bromley, I. P. R. Moreira, 2017, Nature Communications.

Ab initio periodic approach to electronic structure and magnetic exchange in A 2 CuO 2 X 2 (A=Ca,Sr and X=F,Cl) high-T c superconductor parent compounds

I. P. R. Moreira, R. Dovesi, 2003 .

Electronic and magnetic structure of bulk cobalt: the alpha, beta, and epsilon-phases from density functional theory calculations.

F. Illas, I. P. R. Moreira, A. Roldan, 2010, The Journal of chemical physics.

A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates

F. Illas, J. Malrieu, I. P. R. Moreira, 2007 .

Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2

F. Illas, I. P. R. Moreira, C. Graaf, 2000 .

Redox-Induced Gating of the Exchange Interactions in a Single Organic Diradical

C. Rovira, J. Veciana, I. P. R. Moreira, 2017, ACS nano.

Electronic structure of HgBa2Ca(n-1)Cu(n)O(2n+2) (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory.

F. Illas, I. P. R. Moreira, P. Rivero, 2011, The Journal of chemical physics.

Helical Folding-Induced Stabilization of Ferromagnetic Polyradicals Based on Triarylmethyl Radical Derivatives.

F. Illas, I. P. R. Moreira, Daniel Reta Mañeru, 2016, Journal of the American Chemical Society.

Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids

F. Illas, J. M. Bofill, I. P. R. Moreira, 2006 .

Performance of simplified G2 model chemistry approaches in the study of unimolecular mechanisms: thermal decomposition of acetic acid in gas phase

I. P. R. Moreira, 1999 .

Ab initio cluster model approach to the chemisorption of NH3 on Pt(111)

F. Illas, N. López, I. P. R. Moreira, 1999 .

Electronic Structure and Magnetic Properties of Potassium Ozonide KO3.

I. P. R. Moreira, P. Alemany, Miquel Llunell, 2009 .

Quantum equilibration of the double-proton transfer in a model system porphine.

I. Tavernelli, J. M. Bofill, I. P. R. Moreira, 2020, Physical chemistry chemical physics : PCCP.

Quantum equilibration of a model system Porphine

I. Tavernelli, J. M. Bofill, I. P. R. Moreira, 2019, 1910.05982.

Approaching nanoscale oxides: models and theoretical methods.

Konstantin M. Neyman, F. Illas, S. Bromley, 2009, Chemical Society reviews.

Nature of holes, oxidation states, and hypervalency in covellite (CuS).

I. P. R. Moreira, E. Canadell, P. Alemany, 2014, Inorganic chemistry.

Electronic structure of single-layered undoped cuprates from hybrid density functional theory

F. Illas, I. P. R. Moreira, P. Rivero, 2010 .

Electronic, structural, and optical properties of host materials for inorganic phosphors

I. P. R. Moreira, P. Alemany, J. Llanos, 2012 .

On the interplay between inner and outer Krylov spaces applied to large matrix diagonalization algorithms

J. M. Bofill, I. P. R. Moreira, 2005 .

Large-scale matrix diagonalization methods by direct optimization of Taylor expansion of Rayleigh–Ritz quotient up to third order

F. Illas, J. M. Bofill, I. P. R. Moreira, 2000 .

Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects.

F. Illas, I. P. R. Moreira, D. Reta, 2017, Physical chemistry chemical physics : PCCP.

Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches.

F. Illas, I. P. R. Moreira, D. Reta, 2016, Journal of chemical theory and computation.

First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors.

F. Illas, J. Malrieu, I. P. R. Moreira, 2006, Physical review letters.

Remarks on the exact energy functional for fermions: an analysis using the Löwdin partitioning technique

J. M. Bofill, I. P. R. Moreira, M. Caballero, 2014 .

A comparison model between density functional and wave function theories by means of the Löwdin partitioning technique.

J. M. Bofill, I. P. R. Moreira, M. Caballero, 2013, The Journal of chemical physics.

Prediction of half-metallic conductivity in Prussian Blue derivatives

F. Illas, S. Bromley, I. P. R. Moreira, 2009 .

Ab initio theoretical comparative study of magnetic coupling in KNiF 3 sand K 2 NiF 4 s

F. Illas, I. P. R. Moreira, 1997 .

On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: the case of Prussian Blue.

F. Illas, S. Bromley, I. P. R. Moreira, 2008, The Journal of chemical physics.

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems.

G. Scuseria, F. Illas, I. P. R. Moreira, 2008, The Journal of chemical physics.

Unexpected role of Madelung potential in monoplanar high-Tc cuprate superconductors

F. Illas, I. P. R. Moreira, C. Graaf, 2003 .

A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2023, Theoretical Chemistry accounts.

Controlling Chemical Reactivity with Optimally Oriented Electric Fields: A Generalization of the Newton Trajectory Method

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2022, Journal of Chemical Theory and Computation.

Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain

S. Bromley, I. P. R. Moreira, J. Ribas-Ariño, 2021, Nature Communications.

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials

F. Viñes, S. Bromley, I. P. R. Moreira, 2017, Nature Communications.

Emergent Spin Frustration in Neutral Mixed-Valence 2D Conjugated Polymers: A Potential Quantum Materials Platform

S. Bromley, I. P. R. Moreira, J. Ribas-Ariño, 2023, Journal of the American Chemical Society.

Restricted Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes.

Francesc Illas, Ramon Costa, Michael Filatov, 2007, Journal of chemical theory and computation.

Controlling the Diradical Character of Thiele Like Compounds.

J. M. Bofill, I. P. R. Moreira, Jordi Poater, 2023, The Journal of organic chemistry.

On the Mechanism of Phenolic Formylation Mediated by TiCl4 Complexes: Existence of Diradical Intermediates Induced by Valence Tautomerism

J. M. Bofill, F. Albericio, E. Nicolás, 2015 .

Charge Density Analysis of Triplet and Broken Symmetry States Relevant to Magnetic Coupling in Systems with Localized Spin Moments

F. Illas, I. P. R. Moreira, B. Silvi, 2001 .

Experimental and Computational Evidence of the Biradical Structure and Reactivity of Titanium(IV) Enolates.

J. M. Bofill, I. P. R. Moreira, P. Romea, 2017, The Journal of organic chemistry.

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog.

F. Illas, I. P. R. Moreira, J. Wojdel, 2009, The Journal of chemical physics.

Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes.

F. Illas, I. P. R. Moreira, Ramon Costa, 2018, The journal of physical chemistry. A.

Magnitude of interplane effective parameters in multilayered high-Tc cuprate superconductors

F. Illas, I. P. R. Moreira, D. Muñoz, 2005 .

Ab initio study of magnetic interactions in KCuF 3 and K 2 CuF 4 low-dimensional systems

F. Illas, I. P. R. Moreira, 1999 .

Electronic structure and magnetic properties of potassium ozonide KO(3).

I. P. R. Moreira, P. Alemany, Miquel Llunell, 2009, Inorganic Chemistry.

A relationship between electronic structure effective parameters and Tc in monolayered cuprate superconductors

F. Illas, M. García‐Bach, I. P. R. Moreira, 2001 .

How does thickness affect magnetic coupling in Ti-based MXenes.

F. Illas, F. Viñes, I. P. R. Moreira, 2023, Physical chemistry chemical physics : PCCP.

Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene

F. Illas, F. Viñes, I. P. R. Moreira, 2023, The journal of physical chemistry. C, Nanomaterials and interfaces.

Nature of holes, oxidation states, and hypervalency in covellite (CuS).

I. P. R. Moreira, E. Canadell, P. Alemany, 2014, Inorganic chemistry.

Optimal oriented external electric elds to trigger a barrierless oxaphosphetane ring opening step of the Wittig reaction.

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2024, Chemistry.

An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system.

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2023, The Journal of chemical physics.