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1

What can we do with an effective group potential?

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

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 240 KB

english, 2006

2

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

3

Les ulcérations gastriques méthodes diagnostiques et conduite

F. Heully, P. Gaucher, R. Jeanpierre, J. Laurent, F. Vicari, R. Dornier, M. -A. Bigard, B. Rothhahn, B. Watrin, G. Gay

Journal:

Acta Endoscopica

Year:

1974

Language:

french

File:

PDF, 2.17 MB

french, 1974

4

Theoretical Characterization of the Lowest Triplet Excited States of the Tris-(1,4,5,8-tetraazaphenanthrene) Ruthenium Dication Complex

Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis, Marsden, Colin J., Vicendo, Patricia

Journal:

Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 3.00 MB

english, 2008

5

Pivotal Role of a Pentacoordinate 3 MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study

Göttle, Adrien J., Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M., Heully, Jean-Louis, Bahreman, Azadeh, Askes, Sven H. C., Bonnet, Sylvestre

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 2.79 MB

english, 2016

6

Ligand Selection in RuII Complexes for Direct One-Electron Photooxidation of Guanine: A Combined Computational and Experimental Study

Martial Boggio-Pasqua, Patricia Vicendo, Mohamed Oubal, Fabienne Alary, Jean-Louis Heully

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 238 KB

english, 2009

7

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

8

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

9

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

10

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

11

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

12

Size-consistent self-consistent combination of selected CI and perturbation theory

J. Meller, J.L. Heully, J.P. Malrieu

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 642 KB

english, 1994

13

Reduction of the basis set superposition error at the correlation level

Peter Wind, Jean-Louis Heully

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 526 KB

english, 1994

14

Eigenvalue problem formulation of coupled-cluster expansions through intermediate Hamiltonians

I Nebot-Gil, J Sanchez-Marin, J.L Heully, J.P Malrieu, D Maynau

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 337 KB

english, 1995

15

Multireference self-consistent size-consistent configuration interaction method. A few applications to ground and excited states

J. Meller, J.P. Malrieu, J.L. Heully

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 592 KB

english, 1995

16

Experimental evidence of non-inverted population in a neon hollow-cathode

Thomas Caesar, Jean-Louis Heully

Journal:

Optics Communications

Year:

1983

Language:

english

File:

PDF, 212 KB

english, 1983

17

Calculation of the bloch effective Hamiltonian as an expectation value

Florent Xavier Gadea, Jean-Louis Heully

Journal:

Chemical Physics

Year:

1988

Language:

english

File:

PDF, 584 KB

english, 1988

18

Exploiting the flexibility of intermediate effective Hamiltonians

Jean-Louis Heully, Jean-Paul Malrieu

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 262 KB

english, 2009

19

What would be the most relevant transcription of a CCSD(T) method into a dressed SDCI matrix?

Jean-Louis Heully, Jean-Paul Malrieu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 237 KB

english, 2006

20

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

21

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

22

Investigation of the low-lying excited states of PuO22+

Laurent Maron, Thierry Leininger, Bernd Schimmelpfennig, Valérie Vallet, Jean-Louis Heully, Christian Teichteil, Odd Gropen, Ulf Wahlgren

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 80 KB

english, 1999

23

Calculation of the hyperfine structure of the 42S1/2, 42P1/2, 42P3/2states in the 3d10nlconfiguration of Cu

Journal:

Zeitschrift für Physik A Hadrons and Nuclei

Year:

1984

Language:

english

File:

PDF, 589 KB

english, 1984

24

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

25

Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods

Fabienne Alary, Jean-Louis Heully, Anthony Scemama, Bénédicte Garreau-de Bonneval, Kathleen I. Chane-Ching, Michel Caffarel

Journal:

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

Year:

2010

Language:

english

File:

PDF, 785 KB

english, 2010

26

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

27

A relativistic pair equation projected onto positive energy states

Lindroth, E, Heully, J -L, Lindgren, I, Martensson-Pendrill, A -M

Journal:

Journal of Physics B Atomic and Molecular Physics

Year:

1987

Language:

english

File:

PDF, 1.08 MB

english, 1987

28

Avant-propos

Journal:

Acta Endoscopica

Year:

1972

File:

PDF, 67 KB

1972

29

Duodénoscopie et cathétérisme des voies biliaires et pancréatiques, principes et méthodes

F. Heully, P. Gaucher, J. Laurent, R. -E. Jeanpierre, F. Vicari, M. Bas, R. Dornier, M. -A. Bigard, B. Watrin, Cl. Hodez

Journal:

Acta Endoscopica

Year:

1972

File:

PDF, 3.89 MB

1972

30

Les polypes gastriques

F. Heully, J. Laurent, F. Vicari, M. Bas, M. Merle

Journal:

Acta Endoscopica

Year:

1971

Language:

french

File:

PDF, 1.83 MB

french, 1971

31

Structure, stability, and vibrational properties of small silver cluster

Poteau, R., Heully, J.-L., Spiegelmann, F.

Journal:

Zeitschrift für Physik D Atoms, Molecules and Clusters

Year:

1997

Language:

english

File:

PDF, 203 KB

english, 1997

32

The effect of correcting the size-extensivity error in singles and doubles configuration interaction excitation energies

J Pitarch-Ruiz, J Sánchez-Marı́n, D Maynau, J.L Heully

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 116 KB

english, 2001

33

Évaluation de l'angiographie par résonance magnétique dans le diagnostic de l'embolie pulmonaire

A. Blum, A. Bellou, F. Guillemin, P. Douek, M.C. Laprévote-Heullys, D. Wahl

Journal:

La Revue de Médecine Interne

Year:

2003

File:

PDF, 1.02 MB

2003

34

Applicability of size-consistent self-consistent configuration interaction to excited states

J.L. Heully, J.P. Malrieu, I. Nebot-Gil, J. Sanchez-Marin

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 453 KB

english, 1996

35

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

36

Description of Ca rbo -oxocarbons and Assessment of Exchange-Correlation Functionals for the DFT Description of Ca rbo -mers

Lepetit, Christine, Chermette, Henry, Gicquel, Mickaël, Heully, Jean-Louis, Chauvin, Remi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 693 KB

english, 2007

37

Photophysical and electrochemical properties of polypyridine imine ruthenium(ii) complexes: a comparative experimental and theoretical study

Piau, Rémi E., Guillon, Thomas, Lebon, Emilie, Perrot, Nicolas, Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis, Juris, Alberto, Sutra, Pierre, Igau, Alain

Journal:

New Journal of Chemistry

Year:

2012

Language:

english

File:

PDF, 1.60 MB

english, 2012

38

Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties

Jean-Paul Malrieu, Jean-Louis Heully, Andréi Zaitsevskii

Journal:

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

Year:

1995

Language:

english

File:

PDF, 1.08 MB

english, 1995

39

Quadratic Hyperpolarizability of Carbomeric Structures

Ducere, Jean-Marie, Lepetit, Christine, Lacroix, Pascal G., Heully, Jean-Louis, Chauvin, Remi

Journal:

Chemistry of Materials

Year:

2002

Language:

english

File:

PDF, 168 KB

english, 2002

40

Carbo-[3]oxocarbon and its isomers: evaluation of the stability and of the electron delocalization

Gicquel, Mickaël, Heully, Jean-Louis, Lepetit, Christine, Chauvin, Remi

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.15 MB

english, 2008

41

Diagonalisation of the Dirac Hamiltonian as a basis for a relativistic many-body procedure

Heully, J -L, Lindgren, I, Lindroth, E, Lundqvist, S, Martensson-Pendrill, A -M

Journal:

Journal of Physics B Atomic and Molecular Physics

Year:

1986

Language:

english

File:

PDF, 906 KB

english, 1986

42

The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111

Seth, Michael, Cooke, Fiona, Schwerdtfeger, Peter, Heully, Jean-Louis, Pelissier, Michel

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 294 KB

english, 1998

43

Phosphoryl Group as a Strong σ-Donor Anionic Phosphine-Type Ligand: A Combined Experimental and Theoretical Study on Long-Lived Room Temperature Luminescence of the [Ru(tpy)(bpy)(Ph 2 PO)] + Complex

Lebon, Emilie, Sylvain, Rémy, Piau, Rémi E., Lanthony, Cloé, Pilmé, Julien, Sutra, Pierre, Boggio-Pasqua, Martial, Heully, Jean-Louis, Alary, Fabienne, Juris, Alberto, Igau, Alain

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 722 KB

english, 2014

44

Comment on relativistic wave equations and negative-energy states

Heully, J.-L., Lindgren, I., Lindroth, E., Mrtensson-Pendrill, A.-M.

Journal:

Physical Review A

Year:

1986

Language:

english

File:

PDF, 356 KB

english, 1986

45

EGYPT.

Blum, A., Bellou, A., Guillemin, F., Douek, P., Laprévote-Heully, M.C., Wahl, D.

Journal:

Year:

1890

Language:

english

File:

PDF, 425 KB

english, 1890

46

Évaluation de l’angiographie par résonance magnétique (angio-IRM) dans le diagnostic de l’embolie pulmonaire

Blum, A., Bellou, A., Guillemin, F., Douek, P., Laprévote-Heully, M.C., Wahl, D.

Journal:

Journal des Maladies Vasculaires

Year:

2004

Language:

french

File:

PDF, 43 KB

french, 2004

47

Persistance d'une thrombopénie induite par l'héparine malgré le relais par une héparine de bas poids moléculaire

Bauer, P., Vidrequin, A., Laprévote-Heully, M.C.

Journal:

Annales Françaises d'Anesthésie et de Réanimation

Year:

1985

File:

PDF, 173 KB

1985

48

Anticoagulants circulants de type antiprothrombinase : étude rétrospective de 61 cas

Perret, Ch., Jeandel, Cl., Briquel, M.E., de Korwin, J.D., Ducrocq, X., Guercl, A., Kessler, M., Laprevote-Heully, M.Cl.

Journal:

La Revue de Médecine Interne

Year:

1992

File:

PDF, 81 KB

1992

49

Prévalence des antiphospholipides dans les maladies de système et les pathologies thrombotiques: à propos d'une série de 135 recherches d'antiphospholipide réalisées pour un suivi prospectif

Perret, C, Wahl, D, Schmidt, C, You, B, Briquel, ME, Gobert, B, Laprevote-Heully, MC, Bouvier, P, Thibaut, G

Journal:

La Revue de Médecine Interne

Year:

1993

File:

PDF, 77 KB

1993

50

Thrombopénie grave associée au traitement par polysulfate de pentosane

Bollaert, P.E., Laprévote-Heully, M.C., Maurizi, M., Lambert, H., Larcan, A.

Journal:

Annales Françaises d'Anesthésie et de Réanimation

Year:

1986

File:

PDF, 420 KB

1986

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