Articles with public access mandates - Ibério de P.R. MoreiraLearn more
Not available anywhere: 7
Electronic Structure and Magnetic Properties of CuFeS2
S Conejeros, P Alemany, M Llunell, IPR Moreira, V Sánchez, J Llanos
Inorganic chemistry 54 (10), 4840-4849, 2015
Mandates: Government of Spain
New series of triply bridged dinuclear Cu (II) compounds: synthesis, crystal structure, magnetic properties, and theoretical study
N Wannarit, K Siriwong, N Chaichit, S Youngme, R Costa, IPR Moreira, ...
Inorganic Chemistry 50 (21), 10648-10659, 2011
Mandates: Government of Spain
Electronic, structural, and optical properties of host materials for inorganic phosphors
P Alemany, I de PR Moreira, R Castillo, J Llanos
Journal of alloys and compounds 513, 630-640, 2012
Mandates: Government of Spain
Handling magnetic coupling in trinuclear Cu (II) complexes
D Reta Maneru, R Costa, M Guix Marquez, IPR Moreira, F Illas
Journal of Chemical Theory and Computation 11 (8), 3650-3660, 2015
Mandates: Government of Spain
Magnetic coupling and spin ordering in bisdithiazolyl, thiaselenazolyl, and bisdiselenazolyl molecular materials
C Roncero-Barrero, J Ribas-Ariño, I de PR Moreira, M Deumal
Dalton Transactions 51 (34), 13032-13045, 2022
Mandates: Government of Spain
Electronic structure and magnetic coupling in selenium substituted pyridine-bridged bisdithiazolyl multifunctional molecular materials
C Roncero-Barrero, J Ribas-Ariño, M Deumal, I de PR Moreira
Physical Chemistry Chemical Physics 24 (20), 12196-12207, 2022
Mandates: Government of Spain
Buckletronics: how compression-induced buckling affects the mechanical and electronic properties of sp2-based two-dimensional materials
M Lopez-Suarez, G Lleopart, R Morales-Salvador, IPR Moreira, ...
Philosophical Transactions of the Royal Society A 381 (2250), 20220248, 2023
Mandates: Government of Spain
Available somewhere: 49
Nature of holes, oxidation states, and hypervalency in covellite (CuS)
S Conejeros, IPR Moreira, P Alemany, E Canadell
Inorganic Chemistry 53 (23), 12402-12406, 2014
Mandates: Government of Spain
Exchange coupling inversion in a high-spin organic triradical molecule
R Gaudenzi, E Burzurí, D Reta, IPR Moreira, ST Bromley, C Rovira, ...
Nano Letters 16 (3), 2066-2071, 2016
Mandates: Netherlands Organisation for Scientific Research, European Commission …
The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One
D Reta Mañeru, AK Pal, IPR Moreira, SN Datta, F Illas
Journal of Chemical Theory and Computation 10 (1), 335-345, 2014
Mandates: Department of Science & Technology, India, Government of Spain
Redox-induced gating of the exchange interactions in a single organic diradical
R Gaudenzi, J De Bruijckere, D Reta, IPR Moreira, C Rovira, J Veciana, ...
ACS nano 11 (6), 5879-5883, 2017
Mandates: Netherlands Organisation for Scientific Research, European Commission …
Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials
I Alcón, F Viñes, IPR Moreira, ST Bromley
Nature Communications 8 (1), 1957, 2017
Mandates: Government of Spain
Disruption of the Chemical Environment and Electronic Structure in p-Type Cu2O Films by Alkaline Doping
F Caballero-Briones, A Palacios-Padros, O Calzadilla, IPR Moreira, ...
The Journal of Physical Chemistry C 116 (25), 13524-13535, 2012
Mandates: Government of Spain
Hetero triply-bridged dinuclear copper (II) compounds with ferromagnetic coupling: a challenge for current density functionals
N Wannarit, C Pakawatchai, I Mutikainen, R Costa, I de PR Moreira, ...
Physical Chemistry Chemical Physics 15 (6), 1966-1975, 2013
Mandates: Government of Spain
Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain
I Alcón, R Santiago, J Ribas-Arino, M Deumal, IPR Moreira, ST Bromley
Nature Communications 12 (1), 1705, 2021
Mandates: Government of Spain
Design of multi-functional 2D open-shell organic networks with mechanically controllable properties
I Alcón, D Reta, I de PR Moreira, ST Bromley
Chemical Science 8 (2), 1027-1039, 2017
Mandates: Government of Spain
Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes
R Costa, R Valero, DR Mañeru, IPR Moreira, F Illas
Journal of Chemical Theory and Computation 11 (3), 1006-1019, 2015
Mandates: Government of Spain
Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmetry-based approaches
D Reta, IDPR Moreira, F Illas
Journal of Chemical Theory and Computation 12 (7), 3228-3235, 2016
Mandates: European Commission, Government of Spain
Post-B3LYP functionals do not improve the description of magnetic coupling in Cu (II) dinuclear complexes
R Costa, D Reta, IPR Moreira, F Illas
The Journal of Physical Chemistry A 122 (13), 3423-3432, 2018
Mandates: Government of Spain
Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals
AK Pal, DR Mañeru, IA Latif, IPR Moreira, F Illas, SN Datta
Theoretical Chemistry Accounts 133, 1-12, 2014
Mandates: Council of Scientific and Industrial Research, India, Department of Science …
Publication and funding information is determined automatically by a computer program