Malrieu, Jean Paul: search on Z-Library

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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

Metal-insulator phase transition of phosphorus treated through a magnetic approach

Pellegatti, Alain, Malrieu, Jean-Paul

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 569 KB

english, 1992

3

Origin of the conical intersection between the singlet ionic excited surfaces of twisted ethylene

Padeleimon Karafiloglou, Jean-Paul Malrieu

Journal:

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

Year:

1985

Language:

english

File:

PDF, 493 KB

english, 1985

4

Polyazacetylene: Metallic conductor versus Mott insulator

de Loth, Philippe, Malrieu, Jean-Paul, Maynau, Daniel

Journal:

Physical Review B

Year:

1987

Language:

english

File:

PDF, 131 KB

english, 1987

5

From quinoidal to diradical structure in substituted n-para-xylylene (n = 1, 2, 3) molecules. A Heisenberg Hamiltonian study

Nathalie Guihery, Daniel Maynau, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 562 KB

english, 1996

6

Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations

Ferré, Nicolas, Guihéry, Nathalie, Malrieu, Jean-Paul

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 965 KB

english, 2015

7

Can a Topological Approach Predict Spin-Symmetry Breaking in Conjugated Hydrocarbons?

Malrieu, Jean-Paul, Trinquier, Georges

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 558 KB

english, 2016

8

Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy

Maynau, Daniel, Evangelisti, Stefano, Guihéry, Nathalie, Calzado, Carmen J., Malrieu, Jean-Paul

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 369 KB

english, 2002

9

The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

Giner, Emmanuel, Tenti, Lorenzo, Angeli, Celestino, Malrieu, Jean-Paul

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 4.79 MB

english, 2016

10

Ab initio correlation corrections to the Hartree-Fock quasi band-structure of periodic systems employing Wannier-type orbitals

Martin Albrecht, Peter Reinhardt, Jean-Paul Malrieu

Journal:

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

Year:

1998

Language:

english

File:

PDF, 303 KB

english, 1998

11

Local orbitals for quasi-degenerate systems

Stefano Evangelisti, Nathalie Guihéry, Thierry Leininger, Jean-Paul Malrieu, Daniel Maynau, José-Vicente Pitarch Ruiz, Nicolas Suaud, Celestino Angeli, Renzo Cimiraglia, Carmen J. Calzado

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 486 KB

english, 2004

12

Singly Occupied MOs in Mono- and Diradical Conjugated Hydrocarbons: Comparison between Variational Single-Reference, π-Fully Correlated and Hückel Descriptions

Suaud, Nicolas, Ruamps, Renaud, Malrieu, Jean-Paul, Guihéry, Nathalie

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.17 MB

english, 2014

13

Direct determination of localized Hartree–Fock orbitals as a step toward N scaling procedures

Rubio, Jaime, Povill, Angels, Malrieu, Jean Paul, Reinhardt, Peter

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 389 KB

english, 1997

14

Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes

Tenti, Lorenzo, Giner, Emmanuel, Malrieu, Jean-Paul, Angeli, Celestino

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 841 KB

english, 2017

15

Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. PART B The March of Simulation, for Better or Worse

Hoffmann, Roald, Malrieu, Jean-Paul

Journal:

Angewandte Chemie International Edition

Year:

2019

Language:

english

File:

PDF, 3.99 MB

english, 2019

16

Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view

Angeli, Celestino, Cimiraglia, Renzo, Malrieu, Jean-Paul

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 278 KB

english, 2013

17

The Møller–Plesset perturbation revisited: origin of high-order divergences

Malrieu, Jean-Paul, Angeli, Celestino

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 122 KB

english, 2013

18

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

19

Proposal of multi-root multi-reference coupled cluster formalisms

Malrieu, Jean-Paul

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 232 KB

english, 2013

20

Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems

Carmen J. Calzado, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 158 KB

english, 2000

21

Extension of the PCILO-method to the localized free radicals

Jacqueline Langlet, Marcel Gilbert, Jean -Paul Malrieu

Journal:

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

Year:

1971

Language:

english

File:

PDF, 459 KB

english, 1971

22

Further investigations about the zwitterionic excited states of twisted conjugated molecules

Jean-Paul Malrieu, Georges Trinquier

Journal:

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

Year:

1979

Language:

english

File:

PDF, 706 KB

english, 1979

23

Spin-adapted multipartitioning perturbation theory

Andréi Zaitsevskii, Jean-Paul Malrieu

Journal:

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

Year:

1997

Language:

english

File:

PDF, 431 KB

english, 1997

24

A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems

Suaud, Nicolas, Ruamps, Renaud, Guihéry, Nathalie, Malrieu, Jean-Paul

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 2.27 MB

english, 2012

25

The chemical roots of the matching polynomial

Chauvin, Remi, Lepetit, Christine, Fowler, Patrick W., Malrieu, Jean-Paul

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.59 MB

english, 2010

26

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

27

Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience

Hoffmann, Roald, Malrieu, Jean-Paul

Journal:

Angewandte Chemie

Year:

2019

File:

PDF, 1.91 MB

2019

28

Qualitative Views on the Polyradical Character of Long Acenes

Trinquier, Georges, David, Gregoire, Malrieu, Jean-Paul

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 1.81 MB

english, 2018

29

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

30

Diradicalar or ionic twisted excited states in the singlet cis-trans isomerization of polyenes?

Nebot-Gil, Ignacio, Malrieu, Jean Paul

Journal:

Journal of the American Chemical Society

Year:

1982

Language:

english

File:

PDF, 742 KB

english, 1982

31

Direct Evaluation of Cyclic Contributions to the π Energy of Conjugated Hydrocarbons from Strongly Localized Zero-Order Pictures †

Malrieu, Jean-Paul, Gicquel, Mickaël, Fowler, Patrick W., Lepetit, Christine, Heully, Jean-Louis, Chauvin, Remi

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 227 KB

english, 2008

32

New approach to the state-specific multireference coupled-cluster formalism

Adamowicz, Ludwik, Malrieu, Jean-Paul, Ivanov, Vladimir V.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 350 KB

english, 2000

33

Valence-electron correlation in extended systems: A nonparametric exponential transformation of molecular orbitals into valence-bond wave functions

Oujia, Brahim, Malrieu, Jean-Paul

Journal:

Physical Review B

Year:

1991

Language:

english

File:

PDF, 265 KB

english, 1991

34

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

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

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 599 KB

english, 2009

35

Spreading out spin density in polyphenalenyl radicals

Trinquier, Georges, Malrieu, Jean-Paul

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.91 MB

english, 2017

36

Modified coupled cluster amplitudes

Jean-Paul Malrieu, Beatriz Miguel, Alain Pelegatti

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 555 KB

english, 1995

37

Quantum chemistry and its unachieved missions

Jean-Paul Malrieu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 896 KB

english, 1998

38

bcc Alkali metals: Bulk, surface and chemisorption revisited through a magnetic approach

Paul Blaise, Jean-Paul Malrieu, Daniel Maynau

Journal:

Surface Science

Year:

1989

Language:

english

File:

PDF, 1.11 MB

english, 1989

39

A convenient decontraction procedure of internally contracted state-specific multireference algorithms

Angeli, Celestino, Calzado, Carmen J., Cimiraglia, Renzo, Malrieu, Jean-Paul

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 454 KB

english, 2006

40

Self-consistent perturbative evaluation of ground-state energies: Application to cohesive energies of spin lattices

Al Hajj, Mohamad, Malrieu, Jean-Paul

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 95 KB

english, 2004

41

Theoretical Design of High-Spin Polycyclic Hydrocarbons

Georges Trinquier, Nicolas Suaud, Jean-Paul Malrieu

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 312 KB

english, 2010

42

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

43

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

44

Ab initio systematic determination of the t–J effective Hamiltonian parameters for superconducting Cu-oxides

Carmen J. Calzado, Javier Fdez. Sanz, Jean-Paul Malrieu, Francesc Illas

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 162 KB

english, 1999

45

A nonempirical Heisenberg Hamiltonian for the study of conjugated hydrocarbons. Ground-state conformational studies

Said, Moncef, Maynau, Daniel, Malrieu, Jean Paul, Garcia-Bach, Maria Angels

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 1.01 MB

english, 1984

46

Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations

Calzado, Carmen J., Cabrero, Jesús, Malrieu, Jean Paul, Caballol, Rosa

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 516 KB

english, 2002

47

Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations

David, GrÃ©goire, FerrÃ©, Nicolas, Trinquier, Georges, Malrieu, Jean-Paul

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 1.23 MB

2020

48

Unexpected CASSCF bistability phenomenon

Nathalie Guihery, Jean-Paul Malrieu, Daniel Maynau, Klaus Handrick

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 239 KB

english, 1997

49

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

50

A self-consistent, non-divergent evaluation of second-order correlation energies

Marie-Bernadette Lepetit, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 667 KB

english, 1993

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