Jean Pierre Daudey: search on Z-Library

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1

Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions

Nina Ismail, Jean-Louis Heully, Trond Saue, Jean-Pierre Daudey, Colin J Marsden

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 93 KB

english, 1999

2

Calculation of the Ground and Excited States of a Mixed Valence Compound [Fe2(OH)3(NH3)6]2+: A Class II or Class III Compound?

Yannick Carissan, Jean-Louis Heully, Fabienne Alary, Jean-Pierre Daudey

Journal:

Year:

2004

File:

PDF, 53 KB

2004

3

Effective Group Potentials: A Powerful Tool for Hybrid QM/MM Methods?

Fabienne Bessac, Fabienne Alary, Yannick Carissan, Jean-Louis Heully, Jean-Pierre Daudey, Romuald Poteau

Journal:

Year:

2004

File:

PDF, 53 KB

2004

4

Berry Pseudorotation Mechanism for the Interpretation of the 19F NMR Spectrum in PF5 by Ab Initio Molecular Dynamics Simulations

Christophe Raynaud, Laurent Maron, Jean-Pierre Daudey, Franck Jolibois

Journal:

Year:

2006

Language:

english

File:

PDF, 133 KB

english, 2006

5

A microscopic model for the calculation of solvent effects on molecular electronic spectra. Transition energy shifts and polarizabilities of excited states of benzene

Marie Jose Mantione, Jean Pierre Daudey

Journal:

Chemical Physics Letters

Year:

1970

Language:

english

File:

PDF, 593 KB

english, 1970

6

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

7

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

8

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

9

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

10

Theoretical study of the potential curves for the Mg-Ar system: Application of a non-symmetric approach for the calculation of dispersion energies

Mohamed Hliwa, Jean-Pierre Daudey

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 520 KB

english, 1988

11

New algorithm and FORTRAN module to carry out the four-index transformation of atomic and molecular physics wholly in central memory

Carlos F. Bunge, Annik Vivier Bunge, Gerardo Cisneros, Jean-Pierre Daudey

Journal:

Computers & Chemistry

Year:

1988

Language:

english

File:

PDF, 1.14 MB

english, 1988

12

V4ITD: A portable and efficient FORTRAN implementation of the 4IT algorithm using virtual memory and an external storage device

Carlos F. Bunge, Annik Vivier Bunge, Gerardo Cisneros, Jean-Pierre Daudey

Journal:

Computers & Chemistry

Year:

1988

Language:

english

File:

PDF, 1.86 MB

english, 1988

13

E4ITD: A general FORTRAN implementation of the 4IT algorithm

Gerardo Cisneros, Carlos F. Bunge, Annik Vivier Bunge, Jean-Pierre Daudey

Journal:

Computers & Chemistry

Year:

1988

Language:

english

File:

PDF, 1.24 MB

english, 1988

14

Convergence of an improved CIPSI algorithm

Stefano Evangelisti, Jean-Pierre Daudey, Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

1983

Language:

english

File:

PDF, 1020 KB

english, 1983

15

Analysis of the CIPSI/DCCI approach to characterize the HF AND F2 single bond

Manuela Merchan, Jean-Pierre Daudey, Remedios Gonzalez-Luque, Ignacio Nebot-Gil

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 979 KB

english, 1990

16

On the dissociation energy of Cu2 and CuH using a differential correlation approach

Manuela Merchan, Jean-Pierre Daudey, Remedios Gonzalez-Luque, Ignacio Nebot-Gil

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 688 KB

english, 1990

17

Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties

Christophe Raynaud, Laurent Maron, Franck Jolibois, Jean-Pierre Daudey, Pierre M. Esteves, Alejandro Ramírez-Solís

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 119 KB

english, 2005

18

Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 2. Influence of the electrostatic interactions on the triplet state energy of terbium complexes

Fabien Gutierrez, Christine Tedeschi, Laurent Maron, Jean-Pierre Daudey, Joëlle Azema, Pierre Tisnès, Claude Picard, Romuald Poteau

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 435 KB

english, 2005

19

Effective group potentials: a powerful tool for hybrid QM/MM methods?

Fabienne Bessac, Fabienne Alary, Yannick Carissan, Jean-Louis Heully, Jean-Pierre Daudey, Romuald Poteau

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 668 KB

english, 2003

20

A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials

Fabienne Alary, Romuald Poteau, Jean-Louis Heully, Jean-Claude Barthelat, Jean-Pierre Daudey

Journal:

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

Year:

2000

Language:

english

File:

PDF, 129 KB

english, 2000

21

Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2−

Josefa Miralles, Jean-Pierre Daudey, Rosa Caballol

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 699 KB

english, 1992

22

Effective Group Potentials. 1. Method

Poteau, Romuald, Ortega, Ivan, Alary, Fabienne, Solis, Alejandro Ramirez, Barthelat, Jean-Claude, Daudey, Jean-Pierre

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 81 KB

english, 2001

23

Effective Group Potentials. 2. Extraction and Transferability for Chemical Groups Involved in Covalent or Donor−Acceptor Bonds

Poteau, Romuald, Alary, Fabienne, Abou El Makarim, Hassna, Heully, Jean-Louis, Barthelat, Jean-Claude, Daudey, Jean-Pierre

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 97 KB

english, 2001

24

Ab initio calculation of the ferromagnetic interaction in a copper-vanadyl oxide (CuIIVIIO) heterodinuclear system

De Loth, Philippe., Karafiloglou, Padeleimon., Daudey, Jean Pierre., Kahn, Olivier.

Journal:

Journal of the American Chemical Society

Year:

1988

Language:

english

File:

PDF, 1.20 MB

english, 1988

25

Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H[sub 2] and LiH

Casida, Mark E., Gutierrez, Fabien, Guan, Jingang, Gadea, Florent-Xavier, Salahub, Dennis, Daudey, Jean-Pierre

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 293 KB

english, 2000

26

1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface

Raynaud, Christophe, Daudey, Jean-Pierre, Maron, Laurent, Jolibois, Franck

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 148 KB

english, 2005

27

Reconsidering Car?Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals

Raynaud, Christophe, Maron, Laurent, Daudey, Jean-Pierre, Jolibois, Franck

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 610 KB

english, 2004

28

On the stability of cubic phosphorus, P8

Trinquier, Georges, Daudey, Jean Pierre, Komiha, Najia

Journal:

Journal of the American Chemical Society

Year:

1985

Language:

english

File:

PDF, 394 KB

english, 1985

29

UV photoelectron spectra and pseudopotential ab initio calculations on trans-dihalobis(triethylphosphine)platinum complexes (halo = chloro, bromo, iodo)

Zangrande, Giovanni, Granozzi, Gaetano, Casarin, Maurizio, Daudey, Jean Pierre, Minniti, Domenico

Journal:

Inorganic Chemistry

Year:

1986

Language:

english

File:

PDF, 679 KB

english, 1986

30

Ab Initio Dynamic Study of the Reaction of Cl 2 LaR (R = H, CH 3 ) with H 2

Raynaud, Christophe, Daudey, Jean-Pierre, Jolibois, Franck, Maron, Laurent

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 124 KB

english, 2006

31

Theoretical data on the multicoordination of phosphorus and arsenic

Trinquier, Georges, Daudey, Jean Pierre, Caruana, Genevieve, Madaule, Yves

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 742 KB

english, 1984

32

Using Effective Group Potential Methodology for Predicting Organometallic Complex Properties

Alary, Fabienne, Heully, Jean-Louis, Poteau, Romuald, Maron, Laurent, Trinquier, Georges, Daudey, Jean-Pierre

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 239 KB

english, 2003

33

Theoretical ab initio and UV-PES study of the M(CO)3-butadiene interaction in bicyclic polyene complexes

Granozzi, Gaetano., Lorenzoni, Elisabetta., Roulet, Raymund., Daudey, Jean Pierre., Ajo, David.

Journal:

Organometallics

Year:

1985

Language:

english

File:

PDF, 643 KB

english, 1985

34

Upon the Chemical Origin of Exchange Couplings in d2 Systems

Sabo-Etienne, Sylviane, Chaudret, Bruno, Abou el Makarim, Hassna, Barthelat, Jean-Claude, Daudey, Jean-Pierre, Ulrich, Stefan, Limbach, Hans-Heinrich, Moise, Claude

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 312 KB

english, 1995

35

Calculation of the Ground and Excited States of a Mixed Valence Compound [Fe 2 (OH) 3 (NH 3 ) 6 ] 2+ : A Class II or Class III Compound?

Carissan, Yannick, Heully, Jean-Louis, Alary, Fabienne, Daudey, Jean-Pierre

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 149 KB

english, 2004

36

Modeling a Carbonyl Group Taking into Account Back-Donation Effects through the Effective Group Potential Method

Bessac, Fabienne, Alary, Fabienne, Poteau, Romuald, Heully, Jean-Louis, Daudey, Jean-Pierre

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 230 KB

english, 2003

37

Ab Initio Study of the Structures and π* ← n Electronic Transition in Formic Acid−(Water) n ( n = 3, 4, and 5) Hydrogen Bonded Complexes

Velardez, Gustavo F., Ferrero, Juan C., Beswick, J. Alberto, Daudey, Jean Pierre

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 205 KB

english, 2001

38

[Cp2Ta(.eta.2-H2)(CO)]BF4: The First Thermally Stable Group 5 Dihydrogen Complex

Sabo-Etienne, Sylviane, Chaudret, Bruno, Abou el Makarim, Hassna, Barthelat, Jean-Claude, Daudey, Jean-Pierre, Moise, Claude, Leblanc, Jean-Claude

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 252 KB

english, 1994

39

Ab I nitio Calculations of the Magnetic Coupling between a Ni(II) Ion and Two Nitroxide Radicals in cis and trans Positions

Suaud, Nicolas, Bolvin, Hélène, Daudey, Jean-Pierre

Journal:

Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 92 KB

english, 1999

40

Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 1. Relation between the triplet state energy of hydroxamate complexes and their luminescence properties

Gutierrez, Fabien, Tedeschi, Christine, Maron, Laurent, Daudey, Jean-Pierre, Poteau, Romuald, Azema, Jo�lle, Tisn�s, Pierre, Picard, Claude

Journal:

Dalton Transactions

Year:

2004

Language:

english

File:

PDF, 361 KB

english, 2004

41

Ab initio study of the ?*?n electronic transition in formic acid?(water) n (n = l, 2) hydrogen bonded complexes

Velardez, Gustavo, Louis Heully, Jean, Alberto Beswick, J., Pierre Daudey, Jean

Journal:

Year:

1999

Language:

english

File:

PDF, 593 KB

english, 1999

42

Spectroscopic and theoretical studies of the excited states of fenofibric acid and ketoprofen in relation with their photosensitizing properties

Lhiaubet, Virginie, Gutierrez, Fabien, Penaud–Berruyer, Florence, Amouyal, Edmond, Daudey, Jean-Pierre, Poteau, Romuald, Chouini–Lalanne, Nadia, Paillous, Nicole

Journal:

New Journal of Chemistry

Year:

2000

Language:

english

File:

PDF, 344 KB

english, 2000

43

Many-body perturbation calculation on Be using a multiconfiguration model space and an intermediate Hamiltonian

Heully, Jean-Louis, Daudey, Jean-Pierre

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 722 KB

english, 1988

44

Multireference self-consistent size-consistent singles and doubles configuration interaction for ground and excited states

Malrieu, Jean-Paul, Daudey, Jean-Pierre, Caballol, Rosa

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.17 MB

english, 1994

45

Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom

Caffarel, Michel, Daudey, Jean-Pierre, Heully, Jean-Louis, Ramírez-Solís, Alejandro

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 344 KB

english, 2005

46

Direct theoretical ab initio calculations in exchange coupled copper(II) dimers: Influence of the choice of the atomic basis set on the singlet–triplet splitting in modeled and real copper dimers

de Loth, Philippe, Daudey, Jean-Pierre, Astheimer, Harald, Walz, Leonhard, Haase, Wolfgang

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 596 KB

english, 1985

47

Size-consistent self-consistent truncated or selected configuration interaction

Daudey, Jean-Pierre, Heully, Jean-Louis, Malrieu, Jean-Paul

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.33 MB

english, 1993

48

[AIP The 50th international meeting of physical chemistry: Molecules and grains in space - Mont Sainte-Odile, France (Sep 1993)] AIP Conference Proceedings - Evaluation of the role of organometallic species in the chemistry of interstellar and circumstellar media

Klotz, Alain, Ristorcelli, Isabelle, de Caro, Dominique, Serra, Guy, Chaudret, Bruno, Daudey, Jean-Pierre, Giard, Martin, Barthelat, Jean-Claude, Marty, Philippe

Year:

1994

Language:

english

File:

PDF, 568 KB

english, 1994

49

[AIP The 50th international meeting of physical chemistry: Molecules and grains in space - Mont Sainte-Odile, France (Sep 1993)] AIP Conference Proceedings - Evaluation of the role of organometallic species in the chemistry of interstellar and circumstellar media

Klotz, Alain, Ristorcelli, Isabelle, de Caro, Dominique, Serra, Guy, Chaudret, Bruno, Daudey, Jean-Pierre, Giard, Martin, Barthelat, Jean-Claude, Marty, Philippe

Year:

1994

File:

PDF, 568 KB

1994

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