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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

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

3

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

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

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

7

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

8

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

9

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

10

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

11

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

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 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

14

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

15

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

16

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

17

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

18

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

19

Functional inequalities for Gaussian convolutions of compactly supported measures: Explicit bounds and dimension dependence

Bardet, Jean-Baptiste, Gozlan, Nathaël, Malrieu, Florent, Zitt, Pierre-André

Journal:

Year:

2018

Language:

english

File:

PDF, 194 KB

english, 2018

20

Probabilistic and Piecewise Deterministic models in Biology

Cloez, Bertrand, Dessalles, Renaud, Genadot, Alexandre, Malrieu, Florent, Marguet, Aline, Yvinec, Romain, Coeurjolly, Jean-François, Leclercq-Samson, Adeline

Journal:

ESAIM: Proceedings and Surveys

Year:

2017

File:

PDF, 967 KB

2017

21

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

22

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

23

Coupled cluster treatments of periodic systems from strongly localized reference functions: 1-D and 2-D spin and electron lattices

Beatriz Miguel, Maixent Cousy, Jean-Paul Malrieu

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 313 KB

english, 1998

24

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

25

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

26

Designing Magnetic Organic Lattices from High-Spin Polycyclic Units

Dr. Georges Trinquier, Dr. Nicolas Suaud, Prof. Nathalie Guihéry, Dr. Jean-Paul Malrieu

Journal:

Year:

2011

Language:

english

File:

PDF, 722 KB

english, 2011

27

Bond electron pair: Its relevance and analysis from the quantum chemistry point of view

Jean-Paul Malrieu, Nathalie Guihéry, Carmen jiménez Calzado, Celestino Angeli

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 450 KB

english, 2007

28

Implementation of renormalized excitonic method at ab initio level

Hongjiang Zhang, Jean-Paul Malrieu, Haibo Ma, Jing Ma

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 407 KB

english, 2012

29

An attempt to approach the solutions of the N-electron CNDO hamiltonian for conformational studies of conjugated systems

Jacqueline Langlet, Jean Pierre Daudey, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 517 KB

english, 1977

30

A CI non-empirical pseudopotential calculation of the vertical valence excited states of the iodine molecule

Christian Teichteil, Jean Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 477 KB

english, 1977

31

The zwitterionic singlet excited state of ethylene as a singlet methylene dimer

Georges Trinquier, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 507 KB

english, 1980

32

CI calculations concerning the styrene cis-trans photoisomerization

Ignacio Nebot-Gil, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 323 KB

english, 1981

33

AB initio study of the regular polyhedral molecules N4, P4, As4, N8, P8 and As8

Georges Trinquier, Jean-Paul Malrieu, Jean-Pierre Daudey

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 549 KB

english, 1981

34

Theoretical study of the electronic states of calcium and calcium hydride

Gwanghi Jeung, Jean-Pierre Daudey, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 447 KB

english, 1983

35

Styrene cis—trans photoisomerisation treated through a Heisenberg non-empirical hamiltonian

Moncef Said, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 439 KB

english, 1983

36

Theoretical study of the lowest potential curves of NaK

Gwang-Hi Jeung, Jean-Pierre Daudey, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 486 KB

english, 1983

37

A nearly diabatic description of SN2 reactions: The collinear H3− model

Oum Kaltoum Kabbaj, François Volatron, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 409 KB

english, 1988

38

Inclusion of dynamical polarization effects is sufficient to obtain reliable energies and structures of He+n clusters

Oum Keltoum Kabbaj, Marie-Bernadette Lepetit, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 340 KB

english, 1990

39

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

40

Four self-consistent dressing to achieve size-consistency of singles and doubles configuration interaction

Jean-Louis Heully, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 465 KB

english, 1992

41

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

42

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

43

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

44

The discontinuities of state-average MCSCF potential surfaces

Andréi Zaitsevskii, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 404 KB

english, 1994

45

Multi-partitioning quasidegenerate perturbation theory. A new approach to multireference Møller-Plesset perturbation theory

Andréi Zaitsevskii, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 548 KB

english, 1995

46

Multi-partitioning Møller-Plesset perturbation theory. A state-selective formulation

Andrei Zaitsevskii, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 507 KB

english, 1996

47

Bond alternation of polyacetylene as a spin-Peierls distortion

Sylvain Capponi, Nathalie Guihéry, Jean-Paul Malrieu, Béatrice Miguel, Didier Poilblanc

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 356 KB

english, 1996

48

Intramolecular xh⋯π hydrogen bonds. a quantum study of the conformation of ortho-ethylenic phenols and anilines

Georges Trinquier, Jean-Paul Malrieu

Journal:

Journal of Molecular Structure

Year:

1978

Language:

english

File:

PDF, 1.32 MB

english, 1978

49

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

Paul Blaise, Jean-Paul Malrieu, Daniel Maynau

Journal:

Surface Science Letters

Year:

1989

Language:

english

File:

PDF, 47 KB

english, 1989

50

Length dependence of excitation energies in linear polyenes: Localized and delocalized descriptions

Attila Szabo, Jacqueline Langlet, Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 605 KB

english, 1976