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1

New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation

Kachmar, Ali, Vetere, Valentina, Maldivi, Pascale, Franco, Alejandro A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 256 KB

english, 2010

2

Photochromic dye-sensitized solar cells with light-driven adjustable optical transmission and power conversion efficiency

HuaulmÃ©, Quentin, Mwalukuku, Valid M., Joly, Damien, Liotier, Johan, Kervella, Yann, Maldivi, Pascale, Narbey, StÃ©phanie, Oswald, FrÃ©dÃ©ric, Riquelme, Antonio J., Anta, Juan Antonio, Demadrille, Re

Journal:

Year:

2020

File:

PDF, 3.95 MB

2020

3

Side chain influence on mesomorphic properties: Low-temperature melting of metal-containing liquid crystals

Dr. Pascal Maldivi, Dr. Laurence Bonnet, Dr. Anne-Marie Giroud-Godquin, Dr. Mohammed Ibn-Elhaj, Dr. Daniel Guillon, Dr. Antoine Skoulios

Journal:

Advanced Materials

Year:

1993

Language:

english

File:

PDF, 474 KB

english, 1993

4

A New Route towards Redox Bistability through the Inspection of Manganese–Porphyrin Complexes

Dr. Mikaël Kepenekian, Dr. Valentina Vetere, Dr. Boris Le Guennic, Dr. Pascale Maldivi, Prof. Vincent Robert

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 988 KB

english, 2011

5

ChemInform Abstract: A Structural and Vibrational Study of Uranium(III) Molecules by Density Functional Methods.

Laurent Joubert, Pascale Maldivi

Journal:

Year:

2001

File:

PDF, 24 KB

2001

6

Synthesis of Chiral Bridled Porphyrins in their Two Enantiomeric Forms

Alexandra Fateeva, Jacques Pécaut, Pierre-Alain Bayle, Pascale Maldivi, Lionel Dubois

Journal:

European Journal of Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 386 KB

english, 2009

7

Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes

Valentina Vetere, Pascale Maldivi, Carlo Adamo

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 95 KB

english, 2003

8

Sample-shape dependence of the inhomogeneous NMR line broadening and line shift in diamagnetic liquids

E. Belorizky, W. Gorecki, M. Jeannin, P.H. Fries, P. Maldivi, E. Gout

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 423 KB

english, 1990

9

Pyrazine-mediated antiferromagnetic intermolecular exchange in mixed-valent diruthenium tetracarboxylates

Fabio D. Cukiernik, Anne-Marie Giroud-Godquin, Pascale Maldivi, Jean-Claude Marchon

Journal:

Inorganica Chimica Acta

Year:

1994

Language:

english

File:

PDF, 523 KB

english, 1994

10

The phase transition triclinic crystal — hexagonal liquid crystal of 3d and 4d transition metal tetracarboxylates

Pascale Maldivi, Anne-Marie Giroud-Godquin, Jean-Claude Marchon, Daniel Guillon, Antoine Skoulios

Journal:

Physica B: Condensed Matter

Year:

1989

Language:

english

File:

PDF, 169 KB

english, 1989

11

Syntheses, activity and modeling studies of 3- and 4-(sulfo- and sulfonamidoalkyl)pyridine and piperidine-2-carboxylic acid derivatives as analogs of NMDA receptor antagonists

Ahmed El Hadri, Pascale Maldivi, Gérard Leclerc, Jean-Philippe Rocher

Journal:

Bioorganic & Medicinal Chemistry

Year:

1995

Language:

english

File:

PDF, 1.28 MB

english, 1995

12

A theoretical study of the bonding in trivalent americium complexes

Valentina Vetere, Björn O. Roos, Pascale Maldivi, Carlo Adamo

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 268 KB

english, 2004

13

Theoretical description of metal–ligand bonding within f-element complexes: A successful and necessary interplay between theory and experiment

Pascale Maldivi, Laurence Petit, Carlo Adamo, Valentina Vetere

Journal:

Comptes Rendus Chimie

Year:

2007

Language:

english

File:

PDF, 326 KB

english, 2007

14

Modulation of the unpaired spin localization in Pentavalent Uranyl Complexes

Valentina Vetere, Pascale Maldivi, Marinella Mazzanti

Journal:

Comptes Rendus Chimie

Year:

2010

Language:

english

File:

PDF, 572 KB

english, 2010

15

Synthesis and conformational studies of chiral meso-(α,β-unsaturated)-porphyrins

Alexandra Fateeva, Adrian Calborean, Jacques Pécaut, Pascale Maldivi, Jean-Claude Marchon, Lionel Dubois

Journal:

Year:

2008

Language:

english

File:

PDF, 1.47 MB

english, 2008

16

Performance of the `parameter free' PBE0 functional for the modeling of molecular properties of heavy metals

Valentina Vetere, Carlo Adamo, Pascale Maldivi

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 467 KB

english, 2000

17

Diruthenium(II,II) tetra-μ-alkylcarboxylates: Magnetic susceptibility studies of their electronic configuration and thermotropic liquid crystalline mesophase

Pascale Maldivi, Anne-Marie Giroud-Godquin, Jean-Claude Marchon, Daniel Guillon, Antoine Skoulios

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 327 KB

english, 1989

18

Ionic versus covalent character in lanthanide complexes. A hybrid density functional study

Carlo Adamo, Pascale Maldivi

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 575 KB

english, 1997

19

Description of the metal–ligand bonding in f-element complexes: A DFT study including scalar relativistic effects

Valentina Vetere, Pascale Maldivi, Carlo Adamo

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 104 KB

english, 2003

20

Half rotations leading to retention of stereochemistry in epoxide ring opening by selenocyanate ion: Insights from DFT modeling

Anbarasan Kalaiselvan, Kaliappan Muthukumar, Dhurairajan Senthilnathan, Pascale Maldivi, Ponnambalam Venuvanalingam

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 220 KB

english, 2011

21

Dilatometric investigation of thermotropic linear chain copper (II) alkanoates

H. Abied, D. Guillon, A. Skoulios, A. -M. Giroud-Godquin, R Maldivi, J. C. Marchon

Journal:

Colloid & Polymer Science

Year:

1988

Language:

english

File:

PDF, 249 KB

english, 1988

22

Rheological Study of a Bicopper Tetracarboxylate/Decalin Jelly

Dammer, Christoph, Maldivi, Pascale, Terech, Pierre, Guenet, Jean-Michel

Journal:

Year:

1995

Language:

english

File:

PDF, 759 KB

english, 1995

23

Columnar Liquid Crystals Derived from Long-Chain Carboxylates of Transition Metal Ions [and Discussion]

Marchon, J.-C., Maldivi, P., Giroud-Godquin, A.-M., Guillon, D., Skoulios, A., Strommen, D. P., Kathirgamanathan, P., Coles, H. J.

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

1990

Language:

english

File:

PDF, 985 KB

english, 1990

24

Structural study of crystalline and columnar copper (II) soaps

Ibn-elhaj, M., Guillon, D., Skoulios, A., Giroud-godquin, A. M., Maldivi, P.

Journal:

Liquid Crystals

Year:

1992

Language:

english

File:

PDF, 884 KB

english, 1992

25

Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution

Petit, L., Vuilleumier, R., Maldivi, P., Adamo, C.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 267 KB

english, 2008

26

Investigation of Hybrid Molecular/Silicon Memories With Redox-Active Molecules Acting as Storage Media

Pro, T., Buckley, J., Huang, K., Calborean, A., Gely, M., Delapierre, G., Ghibaudo, G., Duclairoir, F., Marchon, J.-C., Jalaguier, E., Maldivi, P., De Salvo, B., Deleonibus, S.

Journal:

IEEE Transactions on Nanotechnology

Year:

2009

Language:

english

File:

PDF, 930 KB

english, 2009

27

Amorphous Zinc Stannate (Zn 2 SnO 4 ) Nanofibers Networks as Photoelectrodes for Organic Dye-Sensitized Solar Cells

Choi, Seung-Hoon, Hwang, Daesub, Kim, Dong-Young, Kervella, Yann, Maldivi, Pascale, Jang, Sung-Yeon, Demadrille, Renaud, Kim, Il-Doo

Journal:

Advanced Functional Materials

Year:

2013

Language:

english

File:

PDF, 9.78 MB

english, 2013

28

A Theoretical Characterization of Covalency in Rare Earth Complexes through Their Absorption Electronic Properties: f−f Transitions

Petit, Laurence, Borel, Alain, Daul, Claude, Maldivi, Pascale, Adamo, Carlo

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 79 KB

english, 2006

29

Toward a Clear-Cut Vision on the Origin of 2,6-Di(1,2,4-triazin-3-yl)pyridine Selectivity for Trivalent Actinides: Insights from Theory

Petit, Laurence, Adamo, Carlo, Maldivi, Pascale

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 226 KB

english, 2006

30

Living polymers in organic solvents

Terech, P., Schaffhauser, V., Maldivi, P., Guenet, J. M.

Journal:

Year:

1992

Language:

english

File:

PDF, 378 KB

english, 1992

31

Toward Reliable DFT Investigations of Mn-Porphyrins through CASPT2/DFT Comparison

Kepenekian, Mikael, Calborean, Adrian, Vetere, Valentina, Le Guennic, Boris, Robert, Vincent, Maldivi, Pascale

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.23 MB

english, 2011

32

Vibrational studies of some dicopper tetracarboxylates which exhibit a thermotropic columnar mesophase

Strommen, Dennis P., Giroud-godquin, Anne-Marie, Maldivi, Pascale, Marchon, Jean-Claude, Marchon, Bruno

Journal:

Liquid Crystals

Year:

1987

Language:

english

File:

PDF, 563 KB

english, 1987

33

Single Glutamate to Aspartate Mutation Makes Ferric Uptake Regulator (Fur) as Sensitive to H 2 O 2 as Peroxide Resistance Regulator (PerR)

Parent, Aubérie, Caux-Thang, Christelle, Signor, Luca, Clémancey, Martin, Sethu, Ramakrishnan, Blondin, Geneviève, Maldivi, Pascale, Duarte, Victor, Latour, Jean-Marc

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 719 KB

english, 2013

34

Phase transitions of long chain esters of meso-tetrakis(para-carboxyphenyl)porphyrin

Ramasseul, René, Maldivi, Pascale, Marchon, Jean-Claude, Taylor, Mark, Guillon, Daniel

Journal:

Liquid Crystals

Year:

1993

Language:

english

File:

PDF, 313 KB

english, 1993

35

Unusual Molecular Orbital Ordering in Molybdenum−Ruthenium Heterometallic Porphyrin Dimers: Structural and Magnetic Evidence

Collman, James P., Harford, Steven T., Maldivi, Pascale, Marchon, Jean-Claude

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 56 KB

english, 1998

36

A Diiron(III,IV) Imido Species Very Active in Nitrene-Transfer Reactions

Gouré, Eric, Avenier, Frédéric, Dubourdeaux, Patrick, Sénèque, Olivier, Albrieux, Florian, Lebrun, Colette, Clémancey, Martin, Maldivi, Pascale, Latour, Jean-Marc

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 661 KB

english, 2014

37

Molecular Chemistry for Electronics || Columnar Liquid Crystals Derived from Long-Chain Carboxylates of Transition Metal Ions [and Discussion]

J.-C. Marchon, Pascale Maldivi, Anne-Marie Giroud-Godquin, D. Guillon, A. Skoulios, D. P. Strommen, P. Kathirgamanathan and H. J. Coles

Journal:

Philosophical Transactions of the Royal Society of London Series A Mathematical and Physical Sciences (1934-1990)

Year:

1990

Language:

english

File:

PDF, 249 KB

english, 1990

38

An efficient and cyclic hydrogen evolution reaction mechanism on [Ni(PH2NH2)2]2+ catalysts: a theoretical and multiscale simulation study

Senthilnathan, Dhurairajan, Giunta, Pablo, Vetere, Valentina, Kachmar, Ali, Maldivi, Pascale, Franco, Alejandro A.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.11 MB

english, 2014

39

A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods

Adamo, Carlo, Maldivi, Pascale

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 89 KB

english, 1998

40

Magnetic Properties of Group 8 Metal−Metal-Bonded Porphyrin and Tetraazaporphyrin Dimers

Godwin, Hilary Arnold, Collman, James P., Marchon, Jean-Claude, Maldivi, Pascale, Yee, Gordon T., Conklin, Brenda J.

Journal:

Inorganic Chemistry

Year:

1997

Language:

english

File:

PDF, 119 KB

english, 1997

41

Structural and Density Functional Studies of Uranium(III) and Lanthanum(III) Complexes with a Neutral Tripodal N-Donor Ligand Suggesting the Presence of a U−N Back-Bonding Interaction

Mazzanti, Marinella, Wietzke, Raphaël, Pécaut, Jacques, Latour, Jean-Marc, Maldivi, Pascale, Remy, Michael

Journal:

Inorganic Chemistry

Year:

2002

Language:

english

File:

PDF, 129 KB

english, 2002

42

A Comprehensive Theoretical View of the Bonding in Actinide Molecular Complexes

Petit, Laurence, Joubert, Laurent, Maldivi, Pascale, Adamo, Carlo

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 37 KB

english, 2006

43

Mixed-Valent Diruthenium Long-Chain Carboxylates. 2. Magnetic Properties †

Cukiernik, Fabio D., Luneau, Dominique, Marchon, Jean-Claude, Maldivi, Pascale

Journal:

Inorganic Chemistry

Year:

1998

Language:

english

File:

PDF, 122 KB

english, 1998

44

Molecular Dynamics Study of the Coordination Sphere of Trivalent Lanthanum in a Highly Concentrated LiCl Aqueous Solution: a Combined Classical and Ab Initio Approach

Petit, L., Vuilleumier, R., Maldivi, P., Adamo, C.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 409 KB

english, 2008

45

Electronic, Magnetic, and Spectroscopic Properties of Binuclear Diruthenium Tetracarboxylates: A Theoretical and Experimental Study

Estiú, Guillermina, Cukiernik, Fabio D., Maldivi, Pascale, Poizat, Olivier

Journal:

Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 131 KB

english, 1999

46

EXAFS Studies of Some Alkoxydithiobenzoate Complexes of Zn(II) and Pd(II) in their Liquid-Crystal Phases

Guillon, Daniel, Bruce, Duncan W., Maldivi, Pascale, Ibn-Elhaj, Mohammed, Dhillon, Rupinder

Journal:

Chemistry of Materials

Year:

1994

Language:

english

File:

PDF, 1.85 MB

english, 1994

47

Cis/Trans Isomerizations in Diiron Complexes Involving Aniline or Anilide Ligands

Gouré, Eric, Carboni, Michaël, Dubourdeaux, Patrick, Clémancey, Martin, Balasubramanian, Ramachandran, Lebrun, Colette, Bayle, Pierre-Alain, Maldivi, Pascale, Blondin, Geneviève, Latour, Jean-Marc

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 1.56 MB

english, 2014

48

A Structural and Vibrational Study of Uranium(III) Molecules by Density Functional Methods

Joubert, Laurent, Maldivi, Pascale

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 132 KB

english, 2001

49

Synthesis, x-ray diffraction, differential scanning calorimetry, and magnetic susceptibility studies of a series of binuclear ruthenium(II) carboxylates giving liquid-crystalline phases

Bonnet, Laurence, Cukiernik, Fabio D., Maldivi, Pascale, Giroud-Godquin, Anne Marie, Marchon, Jean Claude, Ibn-Elhaj, Mohammed, Guillon, Daniel, Skoulios, Antoine

Journal:

Chemistry of Materials

Year:

1994

Language:

english

File:

PDF, 1003 KB

english, 1994

50

Resonance Raman, X-ray Crystallographic, and Magnetic Susceptibility Studies of Metal−Metal-Bonded MoRu and WOs Porphyrin Dimers. 1. Evidence for an Unusual MO Diagram

Collman, James P., Harford, S. T., Franzen, Stefan, Marchon, Jean-Claude, Maldivi, Pascale, Shreve, Andrew P., Woodruff, William H.

Journal:

Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 126 KB

english, 1999

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