MAYNAU, DANIEL: search on Z-Library

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1

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

2

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

3

Ferromagnetic coupling induced by spin-orbit coupling in dipyridylamide linear trinuclear Cu-Pd-Cu and Cu-Pt-Cu complexes

Daniel Maynau, Hélène Bolvin, Willem Van den Heuvel, Marc Bénard, Marie-Madeleine Rohmer, Nadia Ben Amor

Journal:

Comptes Rendus Chimie

Year:

2012

Language:

english

File:

PDF, 347 KB

english, 2012

4

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

5

A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations

Krah, Tim, Ben Amor, Nadia, Maynau, Daniel, Berger, J. A., Robert, Vincent

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.24 MB

english, 2014

6

Selected excitation for CAS-SDCI calculations

Benoît Bories, Daniel Maynau, Marie-Laure Bonnet

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 338 KB

english, 2007

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

Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones

Chang, Cristian, Calzado, Carmen J., Amor, Nadia Ben, Marin, Jose Sanchez, Maynau, Daniel

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.38 MB

english, 2012

9

A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: The case of the singlet n→π[sup ∗] (CO) transition of the acrolein

Bouabça, Thomas, Ben Amor, Nadia, Maynau, Daniel, Caffarel, Michel

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 409 KB

english, 2009

10

Direct selected multireference configuration interaction calculations for large systems using localized orbitals

Ben Amor, Nadia, Bessac, Fabienne, Hoyau, Sophie, Maynau, Daniel

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 627 KB

english, 2011

11

Local orbitals for excited states

José-Vicente Pitarch Ruiz, Stefano Evangelisti, Daniel Maynau

Journal:

Future Generation Computer Systems

Year:

2004

Language:

english

File:

PDF, 237 KB

english, 2004

12

A statistical treatment of large configuration interaction eigenvectors

Journal:

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

Year:

1993

Language:

english

File:

PDF, 720 KB

english, 1993

13

Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods

Ben Amor, Nadia, Hoyau, Sophie, Maynau, Daniel, Brenner, Valérie

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.77 MB

english, 2018

14

Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way

José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 115 KB

english, 2002

15

A full-configuration benchmark for the N2 molecule

Elda Rossi, Gian Luigi Bendazzoli, Stefano Evangelisti, Daniel Maynau

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 81 KB

english, 1999

16

The electronic spectroscopy of transition metal carbonyls: The tough case of Cr(CO)6

Nadia Ben Amor, Sebastien Villaume, Daniel Maynau, Chantal Daniel

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 117 KB

english, 2006

17

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

18

Simplified treatment of organic substituents in SCF-CI calculations. The methyl group

Cimiraglia, Renzo, Maynau, Daniel, Persico, Maurizio

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 966 KB

english, 1987

19

Localized molecular orbitals for excited states n→π* (CO) excitation

Jose Pitarch-Ruiz, Stefano Evangelisti, Daniel Maynau

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 175 KB

english, 2003

20

Locality of the reduced-density-matrices: a numerical study

Benoit Bories, Stefano Evangelisti, Thierry Leininger, Daniel Maynau

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 196 KB

english, 2004

21

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

22

A local approach to dynamical correlation

Stefano Evangelisti, Thierry Leininger, Daniel Maynau

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 128 KB

english, 2002

23

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

24

Contracted and supercontracted basis sets in the theoretical treatment of coordination compounds: The cyclopentadienyl anion and ferrocene

Renzo Cimiraglia, Daniel Maynau, Maurizio Persico

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 317 KB

english, 1988

25

Application of direct CI method to approximate SDCI

Daniel Maynau, Jean-Louis Heully

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 562 KB

english, 1991

26

Second-order perturbation on a SDCI calculation

Daniel Maynau, Jean-Louis Heully

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 535 KB

english, 1993

27

Approximate size-consistent treatments of Heisenberg Hamiltonians for large systems

Guihery, Nathalie, Amor, Nadia Ben, Maynau, Daniel, Malrieu, Jean Paul

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 390 KB

english, 1996

28

Size-consistent single-reference methods for electronic correlation: a unified formulation through intermediate hamiltonian theory

José Sánchez-Marín, Ignacio Nebot-Gil, Jean Paul Malrieu, Jean Louis Heully, Daniel Maynau

Journal:

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

Year:

1997

Language:

english

File:

PDF, 1.76 MB

english, 1997

29

Does a Sodium Atom Bind to C 60 ?

Pitarch-Ruiz, Jose, Evangelisti, Stefano, Maynau, Daniel

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 104 KB

english, 2005

30

Search for singlet-triplet bistabilities in conjugated hydrocarbons

Guihery, Nathalie, Maynau, Daniel, Jean-Paul Malrieu, and

Journal:

New Journal of Chemistry

Year:

1998

Language:

english

File:

PDF, 171 KB

english, 1998

31

Large systems at ab initio multireference level: A cheap treatment thanks to a division into fragments

Bessac, Fabienne, Hoyau, Sophie, Maynau, Daniel

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 326 KB

english, 2005

32

Highly efficient perturbative+variational strategy for the evaluation of the magnetic coupling constants based on orthogonal valence bond theory. Application to the trinuclear Cu(II) site of the multicopper oxidases

Tenti, Lorenzo, Maynau, Daniel, Angeli, Celestino, Calzado, Carmen J.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.82 MB

english, 2016

33

A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach

Stefano Borini, Daniel Maynau, Stefano Evangelisti

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

34

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

35

Addressing Through-H Magnetic Interactions: A Comprehensive ab Initio Analysis of This Efficient Coupler

Guennic, Boris Le, Amor, Nadia Ben, Maynau, Daniel, Robert, Vincent

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 723 KB

english, 2009

36

Erratum: Simplified treatment of organic substituents in SCF-CI calculations. The methyl group [J. Chem. Phys. 87, 1653 (1987)]

Cimiraglia, Renzo, Maynau, Daniel, Persico, Maurizio

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 293 KB

english, 1988

37

Effective valence bond hamiltonian for the cations of conjugated hydrocarbons

Xavier Gadea, Daniel Maynau, Jean-Paul Malrieu

Journal:

International Journal of Quantum Chemistry

Year:

1984

Language:

english

File:

PDF, 773 KB

english, 1984

38

Magnetic Coupling Constants of Self-Assembled Cu II [3×3] Grids: Alternative Spin Model from Theoretical Calculations

Calzado, Carmen J., Ben Amor, Nadia, Maynau, Daniel

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.21 MB

english, 2014

39

Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems

Calzado, Carmen J., Evangelisti, Stefano, Maynau, Daniel

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

40

A valence bond effective Hamiltonian for the neutral states of .pi. systems. 2. Results

Maynau, Daniel, Malrieu, Jean Paul

Journal:

Journal of the American Chemical Society

Year:

1982

Language:

english

File:

PDF, 705 KB

english, 1982

41

Geometry optimization within a localized CAS-SCF approach

Thierry Leininger, Celestino Angeli, Stefano Evangelisti, Renzo Cimiraglia, Daniel Maynau

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 173 KB

english, 2003

42

Ab-initio study of localization of an excess electron in sodium halide clusters

Jocelyne Giraud-Girard, Daniel Maynau

Journal:

Zeitschrift für Physik D Atoms, Molecules and Clusters

Year:

1992

Language:

english

File:

PDF, 709 KB

english, 1992

43

Restoring the size consistency of multireference configuration interactions through class dressings: Applications to ground and excited states

Ben Amor, Nadia, Maynau, Daniel, Malrieu, Jean-Paul, Monari, Antonio

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 161 KB

english, 2008

44

Evaluation of the Magnetic Interactions in Salts Containing [Ni(dmit) 2 ] − Radical Anions

Zapata-Rivera, Jhon, Maynau, Daniel, Calzado, Carmen J.

Journal:

Chemistry of Materials

Year:

2017

Language:

english

File:

PDF, 2.10 MB

english, 2017

45

From one-electron to correlated wave functions in extended systems: A valence-bond investigation

Lepetit, Marie-Bernadette, Oujia, Brahim, Malrieu, Jean-Paul, Maynau, Daniel

Journal:

Physical Review A

Year:

1989

Language:

english

File:

PDF, 494 KB

english, 1989

46

Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?

Pastore, Mariachiara, Helal, Wissam, Evangelisti, Stefano, Leininger, Thierry, Malrieu, Jean-Paul, Maynau, Daniel, Angeli, Celestino, Cimiraglia, Renzo

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 187 KB

english, 2008

47

Size-consistent self-consistent configuration interaction from a complete active space

Nadia Ben Amor, Daniel Maynau

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 133 KB

english, 1998

48

Excited-state properties of linear polyenes studied through a nonempirical Heisenberg Hamiltonian

Said, Moncef, Maynau, Daniel, Malrieu, Jean Paul

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 877 KB

english, 1984

49

Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems

Calzado, Carmen J., Maynau, Daniel

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 721 KB

english, 2011

50

Monte Carlo ab initio simulation of the absorption spectrum of Na4

Romuald Poteau, Daniel Maynau, Fernand Spiegelmann

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 845 KB

english, 1993

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