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1

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

Malrieu, Jean Paul, Caballol, Rosa, Calzado, Carmen J., de Graaf, Coen, Guihéry, Nathalie

Journal:

Chemical Reviews

Year:

2014

Language:

english

File:

PDF, 7.61 MB

english, 2014

2

Cognitive dysfunction and dementia in Parkinson disease

Nuria Caballol, Maria J Martí, Eduardo Tolosa

Journal:

Movement Disorders

Year:

2007

Language:

english

File:

PDF, 87 KB

english, 2007

3

Specific CI calculation of energy differences: Transition energies and bond energies

Josefa Miralles, Oscar Castell, Rosa Caballol, Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 925 KB

english, 1993

4

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

Caballol, R., Castell, O., Illas, F., de P. R. Moreira, I., Malrieu, J. P.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 129 KB

english, 1997

5

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

Moreira, I. de P. R., Suaud, N., Guihéry, N., Malrieu, J. P., Caballol, R., Bofill, J. M., Illas, F.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 184 KB

english, 2002

6

Spin-crossover in phenylazopyridine-functionalized Ni–porphyrin: trans–cis isomerization triggered by π–π interactions

Alcover-Fortuny, Gerard, de Graaf, Coen, Caballol, Rosa

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.94 MB

english, 2015

7

Acoustic absorption increase prediction by placing absorbent material in pieces

Caballol, David, Raposo, Alvaro P.

Journal:

Applied Acoustics

Year:

2016

Language:

english

File:

PDF, 841 KB

english, 2016

8

Analysis of the measurement of transmission loss in rigid building materials with a standing wave tube

Caballol, David, Raposo, Álvaro P.

Journal:

Construction and Building Materials

Year:

2018

Language:

english

File:

PDF, 627 KB

english, 2018

9

Myoclonus-dominant corticobasal degeneration

Caballol, Nuria, Navarro-Otano, Judith, Ávila, Asunción, Balagué-Marmaña, Marta, Martínez-Fernández, Raul, de Fàbregas, Oriol, Gelpí, Ellen, Valls-Solé, Josep, Tolosa, Eduardo

Journal:

Movement Disorders Clinical Practice

Year:

2018

Language:

english

File:

PDF, 1.33 MB

english, 2018

10

Aislamiento acústico entre recintos superpuestos de gran volumen con forjados autárquicos

Caballol, David, Díaz, Cesar, Rodríguez, Antonio, Medina, Eduardo

Journal:

Revista de la construcción

Year:

2013

File:

PDF, 1.09 MB

2013

11

Measurement of transmission loss with a standing wave tube in porous materials with and without open cells porosity

Caballol, David, Raposo, Ãlvaro P.

Journal:

Construction and Building Materials

Year:

2020

File:

PDF, 857 KB

2020

12

Manejo de la enfermedad de Parkinson y otros trastornos del movimiento en mujeres en edad fertil: Parte 1

GarcÃa-Ramos, R., Santos-GarcÃa, D., Alonso-CÃ¡novas, A., Ãlvarez-Sauco, M., Ares, B., Ãvila, A., Caballol, N., Carrillo, F., Escamilla Sevilla, F., Freire, E., GÃ³mez Esteban, J.C., Legarda, I.,

Journal:

Year:

2020

File:

PDF, 750 KB

2020

13

Assessing the benefits on quality of life of a multicomponent intervention for fibromyalgia syndrome in primary care: patientsâ and health professionalsâ appraisals: a qualitative study protocol

Arfuch, Victoria Mailen, Caballol Angelats, Rosa, Aguilar MartÃn, Carina, Carrasco-Querol, NoÃ¨lia, Sancho Sol, Maria Cinta, GonzÃ¡lez Serra, Gemma, FustÃ© Anguera, Immaculada, GonÃ§alves, Alessandra

Journal:

Year:

2020

File:

PDF, 354 KB

2020

14

Manejo de la enfermedad de Parkinson y otros trastornos del movimiento en mujeres en edad fertil: parte 2

GarcÃa-Ramos, R., Santos-GarcÃa, D., Alonso-CÃ¡novas, A., Ãlvarez-Sauco, M., Ares, B., Ãvila, A., Caballol, N., Carrillo, F., Escamilla Sevilla, F., Freire, E., GÃ³mez Esteban, J.C., Legarda, I.,

Journal:

Year:

2020

File:

PDF, 33 KB

2020

15

Relative stability of the3A2,1A2, and1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation

Castell, O., Garc�a, V. M., Bo, C., Caballol, R.

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 573 KB

english, 1996

16

Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper(II) Binuclear Complexes

Jesús Cabrero, Coen de Graaf, Esther Bordas, Rosa Caballol, Jean-Paul Malrieu

Journal:

Chemistry - A European Journal

Year:

2003

Language:

english

File:

PDF, 182 KB

english, 2003

17

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

Núria Queralt, David Taratiel, Coen de Graaf, Rosa Caballol, Renzo Cimiraglia, Celestino Angeli

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 232 KB

english, 2008

18

Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations

Jhon Zapata-Rivera, Rosa Caballol, Carmen J. Calzado

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 731 KB

english, 2011

19

All valence electron wavefunctions and electrostatic molecular potentials under zero differential overlap approximation

Rosa Caballol, Ramón Gallifa, Miguel Martin, Ramón Carbó

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 274 KB

english, 1974

20

Ground and first excited states electrostatic molecular potentials of ketene and diazomethane

Rosa Caballol, Ramón Carbó, Miguel Martín

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 500 KB

english, 1974

21

Jahn-teller distortions in XH4+ radical cations (X = Si, Ge, Sn). an ab initio CI study

Rosa Caballol, Joan Antoni Catalá, Josep M. Problet

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 579 KB

english, 1986

22

The hydrogen bonding in H3Y…HX (Y=P, As; X=Cl, Br) complexes: An ab initio Cl study

J.R. Alabart, R. Caballol

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 417 KB

english, 1987

23

Direct selected configuration interaction using a hole-particle formalism

Rosa Caballol, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 498 KB

english, 1992

24

Size-consistent selected configuration interaction calculations. A few tests of efficiency

Àngels Povill, Rosa Caballol, Jaime Rubio, Jean Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 765 KB

english, 1993

25

The full-CI energy of the NH3 molecule in a DZP basis set

Àngels Povill, Jaime Rubio, Rosa Caballol, Jean Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 345 KB

english, 1994

26

An iterative difference-dedicated configuration interaction. Proposal and test studies

V.M. García, O. Castell, R. Caballol, J.P. Malrieu

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 589 KB

english, 1995

27

Mindo/3 potential energy surface for hydrogen-graphite system: active sites and migration

Rosa Caballol, Joan Igual, Francesc Illas, Jaime Rubio

Journal:

Surface Science Letters

Year:

1985

Language:

english

File:

PDF, 24 KB

english, 1985

28

Theoretical analysis of the isomerizations and fragmentations of the C3H6O2+· radical cation

Rosa Caballol, Joan Igual, Josep M. Poblet, José P. Sarasa

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1986

Language:

english

File:

PDF, 618 KB

english, 1986

29

Improved non-valence virtual orbitals for CI calculations

Rosa Caballol, Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 1.03 MB

english, 1990

30

Observable-dedicated molecular orbitals. I. Method and illustrations

Josefa Miralies, Rosa Caballol, Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.11 MB

english, 1991

31

Structural dependence of the singlet-triplet gap in doubly bridged copper dimers: a variational CI calculation

Oscar Castell, Josefa Miralles, Rosa Caballol

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 699 KB

english, 1994

32

Ab initio study of the singlet–triplet relative stability of 2,6-dibromo-2′,6′-bistrifluoromethyl-diphenylmethylene

Elena Rodrı́guez, Rosa Caballol, Mar Reguero

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 235 KB

english, 2004

33

Toward a variational treatment of the magnetic coupling between centers with elevated spin moments

Esther Bordas, Rosa Caballol, Coen de Graaf, Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 712 KB

english, 2005

34

Theoretical study of the magnetic exchange interaction in catena-μ-Tris[oxalato(2-)-O1,O2;O3,O4]-dicopper complex with interlocked helical chains

Igor Negodaev, Núria Queralt, Rosa Caballol, Coen de Graaf

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 789 KB

english, 2011

35

On the Heisenberg behaviour of magnetic coupling in the manganese dimer

I. Negodaev, C. de Graaf, R. Caballol

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 263 KB

english, 2008

36

Ab initio study of the magnetic coupling in oxalato-bridged dinuclear Ni(II) complexes

Esther Bordas, Rosa Caballol, Coen de Graaf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 214 KB

english, 2005

37

Calculation of small transition energies from a dressed configuration interaction

Mar Reguero, Rosa Caballol, Jean-Louis Heully, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 541 KB

english, 1997

38

On the quasidiabatic character of average natural orbitals

V.M. Garcı́a, M. Reguero, R. Caballol, J.P. Malrieu

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 140 KB

english, 1997

39

Magnetic coupling in oxalato-bridged hetero-bimetallic compounds: an ab initio study

David Taratiel, Jesús Cabrero, Coen de Graaf, Rosa Caballol

Journal:

Year:

2003

Language:

english

File:

PDF, 271 KB

english, 2003

40

Generalized open shell SCF theory

Rosa Caballol, Ramóan Gallifa, Josep M. Riera, Ramóan Carbóa

Journal:

International Journal of Quantum Chemistry

Year:

1974

Language:

english

File:

PDF, 816 KB

english, 1974

41

Extended Hückel theory of hydrogen-molecule interactions

J. M. Barriel, J. M. Riera, F. Sanz, R. Caballol, M. Vidal, R. Carbó

Journal:

International Journal of Quantum Chemistry

Year:

1975

Language:

english

File:

PDF, 371 KB

english, 1975

42

Reactivity of pyrrole pigments. Part 9 MINDO/3 calculations on dipyrrolic partial models of bile pigments

Rosa Caballol, Josep M. Ribó, Francesc R. Trull, Asunción Vallés

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

1987

Language:

english

File:

PDF, 755 KB

english, 1987

43

Reactivity of pyrrole pigments. Part 10 MINDO/3 calculations on bile pigments

Rosa Caballol, Josep M. Ribó, Francesc R. Trull, Asunción Vallès

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

1987

Language:

english

File:

PDF, 818 KB

english, 1987

44

Theoretical interstellar and prebiotic organic chemistry: A tentative methodology

R. Caballol, R. Carbo, R. Gallifa, J. A. Hernández, M. Martin, J. M. Riera

Journal:

Origins of Life and Evolution of Biospheres

Year:

1976

Language:

english

File:

PDF, 517 KB

english, 1976

45

Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5and CaCu2O3

Esther Bordas, Coen de Graaf, Rosa Caballol, Carmen J. Calzado

Journal:

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

Year:

2006

Language:

english

File:

PDF, 296 KB

english, 2006

46

Ab initio study of the singlet-triplet splitting in reduced polyoxometalates

Coen de Graaf, Rosa Caballol, Susanna Romo, Josep M. Poblet

Journal:

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

Year:

2009

Language:

english

File:

PDF, 384 KB

english, 2009

47

Extending the active space in multireference configuration interaction calculations of magnetic coupling constants

Carmen J. Calzado, Celestino Angeli, Rosa Caballol, Jean-Paul Malrieu

Journal:

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

Year:

2010

Language:

english

File:

PDF, 816 KB

english, 2010

48

Analysis of the magnetic coupling in nitroxide organic biradicals

Carmen J. Calzado, Celestino Angeli, Coen de Graaf, Rosa Caballol

Journal:

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

Year:

2011

Language:

english

File:

PDF, 700 KB

english, 2011

49

Application of the iterative difference-dedicated configuration interaction method to the determination of excitation energies in some benchmark systems: Be, CH+, BH and CH2

V. M. García, M. Reguero, R. Caballol

Journal:

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

Year:

1997

Language:

english

File:

PDF, 301 KB

english, 1997

50

Ab initio CI calculations on ScC2H4+ ions

J.P. Sarasa, J.M. Poblet, J. Anglada, R. Caballol

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 640 KB

english, 1990

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