Iberio de P.R Moreira: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

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

Francesc Illas, Ibério de P. R. Moreira, Josep Maria Bofill, Michael Filatov

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2006

Language:

english

File:

PDF, 178 KB

english, 2006

2

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

Caballero, Marc, Moreira, Ibério de P.R., Bofill, Josep Maria

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 229 KB

english, 2014

3

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

Costa, Ramon, Valero, Rosendo, Mañeru, Daniel Reta, Moreira, Ibério de P. R., Illas, Francesc

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.93 MB

english, 2015

4

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

Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 219 KB

english, 2000

5

ChemInform Abstract: Magnetic Coupling in Biradicals, Binuclear Complexes and Wide-Gap Insulators. A Survey of ab initio Wave Function and Density Functional Theory Approaches

Francesc Illas, Iberio de P. R. Moreira, Coen De Graaf, Vincenzo Barone

Journal:

Year:

2000

File:

PDF, 26 KB

2000

6

ChemInform Abstract: Electronic Structure and Magnetic Properties of Potassium Ozonide KO3.

Miquel Llunell, Pere Alemany, Iberio de P. R. Moreira

Journal:

Year:

2009

File:

PDF, 16 KB

2009

7

ChemInform Abstract: Approaching Nanoscale Oxides: Models and Theoretical Methods

Stefan T. Bromley, Iberio de P. R. Moreira, Konstantin M. Neyman, Francesc Illas

Journal:

Year:

2009

File:

PDF, 15 KB

2009

8

Differential Behavior of Amino–Imino Constitutional Isomers in Nonlinear Optical Processes

Sonia Latorre, Ibério de P. R. Moreira, Belén Villacampa, Lluís Julià, Dolores Velasco, Josep Maria Bofill, Francisco López-Calahorra

Journal:

Year:

2010

Language:

english

File:

PDF, 351 KB

english, 2010

9

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Ángel J. Pérez-Jiménez, José M. Pérez-Jordá, Ibério de P. R. Moreira, Francesc Illas

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 126 KB

english, 2007

10

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

Pablo Rivero, Christoph Loschen, Ibério De P. R. Moreira, Francesc Illas

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 349 KB

english, 2009

11

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

Ibério de P.R. Moreira, Jacek C. Wojdeł, Francesc Illas, Mario Chiesa, Elio Giamello

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 608 KB

english, 2008

12

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

Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 344 KB

english, 2005

13

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

Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 115 KB

english, 2000

14

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

Ibério de Pinho Ribeiro Moreira, Roberto Dovesi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 338 KB

english, 2004

15

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

Francesc Illas, Ibério P. R. Moreira, Coen de Graaf, Vincenzo Barone

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 138 KB

english, 2000

16

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

Francesc Illas, David Muñoz, Coen de Graaf, Ibério de P.R. Moreira

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 186 KB

english, 2003

17

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

Vincenzo Barone, Andrea di Matteo, Franca Mele, Iberio de P.R Moreira, Francesc Illas

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 602 KB

english, 1999

18

Electronic and magnetic structure of bulk cobalt: The α, β, and ε-phases from density functional theory calculations

de la Peña O’Shea, Víctor Antonio, Moreira, Iberio de P. R., Roldán, Alberto, Illas, Francesc

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.11 MB

english, 2010

19

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

Ibério de Pinho Ribeiro Moreira

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 166 KB

english, 1999

20

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

Pere Alemany, Ibério de P.R. Moreira, Rodrigo Castillo, Jaime Llanos

Journal:

Journal of Alloys and Compounds

Year:

2012

Language:

english

File:

PDF, 1017 KB

english, 2012

21

Approaching nanoscale oxides: models and theoretical methods

Bromley, Stefan T., Moreira, Ibério de P. R., Neyman, Konstantin M., Illas, Francesc

Journal:

Chemical Society Reviews

Year:

2009

Language:

english

File:

PDF, 2.02 MB

english, 2009

22

New Series of Triply Bridged Dinuclear Cu(II) Compounds: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Study

Wannarit, Nanthawat, Siriwong, Khatcharin, Chaichit, Narongsak, Youngme, Sujittra, Costa, Ramon, Moreira, Ibério de P. R., Illas, Francesc

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 4.17 MB

english, 2011

23

Prediction of half-metallic conductivity in Prussian Blue derivatives

Wojdeł, Jacek C., Moreira, Ibério de P. R., Bromley, Stefan T., Illas, Francesc

Journal:

Journal of Materials Chemistry

Year:

2009

Language:

english

File:

PDF, 317 KB

english, 2009

24

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

Reta Mañeru, Daniel, Pal, Arun K., Moreira, Ibério de P. R., Datta, Sambhu N., Illas, Francesc

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 533 KB

english, 2014

25

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

Pal, Arun K., Mañeru, Daniel Reta, Latif, Iqbal A., Moreira, Ibério de P. R., Illas, Francesc, Datta, Sambhu N.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2014

Language:

english

File:

PDF, 1.36 MB

english, 2014

26

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

Moreira, Ibério de P. R., Costa, Ramon, Filatov, Michael, Illas, Francesc

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 93 KB

english, 2007

27

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

de Graaf, Coen, Sousa, Carmen, de P. R. Moreira, Ibério, Illas, Francesc

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 125 KB

english, 2001

28

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

Moreira, Ibério de P. R., Illas, Francesc

Journal:

Physical Chemistry Chemical Physics

Year:

2006

Language:

english

File:

PDF, 685 KB

english, 2006

29

Nature of Holes, Oxidation States, and Hypervalency in Covellite (CuS)

Conejeros, Sergio, Moreira, Ibério de P. R., Alemany, Pere, Canadell, Enric

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 3.17 MB

english, 2014

30

Cuprate Superconductors

Moreira, Ibério de P. R., Calzado, Carmen J., Malrieu, Jean-Paul, Illas, Francesc

Journal:

Physical Review Letters

Year:

2006

Language:

english

File:

PDF, 142 KB

english, 2006

31

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

Rivero, Pablo, de P.R. Moreira, Ibério, Illas, Francesc

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 312 KB

english, 2010

32

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

Rivero, Pablo, Moreira, Ibério de P. R., Scuseria, Gustavo E., Illas, Francesc

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 241 KB

english, 2009

33

low-dimensional systems

de Pinho Ribeiro Moreira, Ibério, Illas, Francesc

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 90 KB

english, 1999

34

superconductor parent compounds

de P. R. Moreira, Ibério, Dovesi, Roberto

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 176 KB

english, 2003

35

From ab initio calculations to macroscopic simulations

de Graaf, Coen, de P. R. Moreira, Ibério, Illas, Francesc, Iglesias, Òscar, Labarta, Amílcar

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 380 KB

english, 2002

36

cuprate superconductors

Muñoz, David, de P.R. Moreira, Ibério, Illas, Francesc

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 42 KB

english, 2005

37

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

de P. R. Moreira, Ibério, Illas, Francesc, Martin, Richard L.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 134 KB

english, 2002

38

s

de P. R. Moreira, Ibério, Illas, Francesc

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 201 KB

english, 1997

39

Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations

Muñoz, David, de P. R. Moreira, Ibério, Illas, Francesc

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 204 KB

english, 2002

40

rutile-type compounds using the periodic unrestricted Hartree-Fock approach

de P. R. Moreira, Ibério, Dovesi, Roberto, Roetti, Carla, Saunders, Victor R., Orlando, Roberto

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 291 KB

english, 2000

41

as a case study

Rivero, Pablo, de P. R.Moreira, Ibério, Grau-Crespo, Ricardo, Datta, Sambhu N., Illas, Francesc

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 2.36 MB

english, 2013

42

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

Bromley, Stefan T., Moreira, Ibério de P. R., Illas, Francesc, Wojdeł, Jacek C.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 986 KB

english, 2006

43

Local character of magnetic coupling in ionic solids

Moreira, Ibério de P. R., Illas, Francesc, Calzado, Carmen J., Sanz, Javier F., Malrieu, Jean-Paul, Amor, Nadia Ben, Maynau, Daniel

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 135 KB

english, 1999

44

Triplet–singlet gap in structurally flexible organic diradicals

Reta Mañeru, Daniel, Moreira, Ibério de P. R., Illas, Francesc

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2015

Language:

english

File:

PDF, 745 KB

english, 2015

45

On the Mechanism of Phenolic Formylation Mediated by TiCl 4 Complexes: Existence of Diradical Intermediates Induced by Valence Tautomerism

Heras, Carlos, Ramos-Tomillero, Iván, Caballero, Marc, Paradís-Bas, Marta, Nicolás, Ernesto, Albericio, Fernando, de P. R. Moreira, Ibério, Bofill, Josep Maria

Journal:

European Journal of Organic Chemistry

Year:

2015

Language:

english

File:

PDF, 2.24 MB

english, 2015

46

Electronic Structure and Magnetic Properties of CuFeS 2

Conejeros, Sergio, Alemany, Pere, Llunell, Miquel, Moreira, Ibério de P. R., Sánchez, Vı́ctor, Llanos, Jaime

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 3.87 MB

english, 2015

47

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

Moreira, Ibério de P R, Calzado, Carmen J, Malrieu, Jean-Paul, Illas, Francesc

Journal:

New Journal of Physics

Year:

2007

Language:

english

File:

PDF, 1.81 MB

english, 2007

48

Handling Magnetic Coupling in Trinuclear Cu(II) Complexes

Reta Mañeru, Daniel, Costa, Ramon, Guix Márquez, Meritxell, Moreira, Ibério de P. R., Illas, Francesc

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.56 MB

english, 2015

49

Helical Folding-Induced Stabilization of Ferromagnetic polyradicals based on triarylmethyl radical derivatives

Reta Mañeru, Daniel, Moreira, Ibério de P.R., Illas, Francesc

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 424 KB

english, 2016

50

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

Reta, Daniel, Moreira, Ibério de P.R., Illas, Francesc

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 549 KB

english, 2016

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски