Fabienne Alary: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

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

Neutral d8 metal bis-dithiolene complexes: Synthesis, electronic properties and applications

Bénédicte Garreau-de Bonneval, Kathleen I. Moineau-Chane Ching, Fabienne Alary, Thanh-Tuan Bui, Lydie Valade

Journal:

Coordination Chemistry Reviews

Year:

2010

Language:

english

File:

PDF, 1.17 MB

english, 2010

3

Synthesis of Benzothiadiazole-based molecules via direct arylation: an eco-friendly way of obtaining small semi-conducting organic molecules

Chen, chunxiang, Hernandez Maldonado, Daniel, Le Borgne, Damien, Alary, Fabienne, Lonetti, Barbara, Heinrich, Benoît, Donnio, Bertrand, Moineau-Chane Ching, Kathleen

Journal:

New Journal of Chemistry

Year:

2016

Language:

english

File:

PDF, 1.69 MB

english, 2016

4

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

5

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

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

Exploration of Uncharted 3 PES Territory for [Ru(bpy) 3 ] 2+ : A New 3 MC Minimum Prone to Ligand Loss Photochemistry

Soupart, Adrien, Alary, Fabienne, Heully, Jean-Louis, Elliott, Paul I. P., Dixon, Isabelle M.

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 1.23 MB

english, 2018

8

Theoretical Investigation of Phosphinidene Oxide Polypyridine Ruthenium(II) Complexes: Toward the Design of a New Class of Photochromic Compounds

Vieuxmaire, Olivier P. J., Piau, Rémi E., Alary, Fabienne, Heully, Jean-Louis, Sutra, Pierre, Igau, Alain, Boggio-Pasqua, Martial

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.13 MB

english, 2013

9

Application of [Pt(II)(Tetra-Tert-Butylsalophen)] Complex within Organic Devices: Deep Red Emission, Bistable Light-Emitting Diodes and Operational Stability

Blondel, Benoît, Colin, Anaïs, Lopes, Manuel, Alary, Fabienne, Zissis, Georges, Sasaki, Isabelle, Renaud, Cédric

Journal:

Applied Sciences

Year:

2018

Language:

english

File:

PDF, 1.91 MB

english, 2018

10

Enantioselective metabolism of (R)- and (S)-4-hydroxy-2-nonenal in rat

FranÇOise Guéraud, Fabienne Crouzet, Jacques Alary, Dinesh Rao, Laurent Debrauwer, FranÇOis Laurent, Jean-Pierre Cravedi

Journal:

Year:

2005

Language:

english

File:

PDF, 73 KB

english, 2005

11

Molecular dynamics study of the hydration structure of an antigen-antibody complex

Alary, Fabienne, Durup, Jean, Sanejouand, Yves Henri

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 1.55 MB

english, 1993

12

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

13

On the Possible Coordination on a 3MC State Itself? Mechanistic Investigation Using DFT-Based Methods

Soupart, Adrien, Alary, Fabienne, Heully, Jean-Louis, Dixon, Isabelle M.

Journal:

Year:

2020

File:

PDF, 2.50 MB

2020

14

Theoretical Investigation on the Photophysical Properties of Model Ruthenium Complexes with Diazabutadiene Ligands [Ru(bpy) 3− x (dab) x ] 2+ ( x = 1−3)

Guillon, Thomas, Boggio-Pasqua, Martial, Alary, Fabienne, Heully, Jean-Louis, Lebon, Emilie, Sutra, Pierre, Igau, Alain

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 3.64 MB

english, 2010

15

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

16

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

17

Electronic peculiarities of the excited states of [RuN5C]+vs. [RuN6]2+ polypyridine complexes: insight from theory

Dixon, Isabelle M., Alary, Fabienne, Heully, Jean-Louis

Journal:

Dalton Transactions

Year:

2010

Language:

english

File:

PDF, 363 KB

english, 2010

18

Synthesis and Characterization of New Thiazolidinones Containing Coumarin Moieties and Their Antibacterial and Antioxidant Activities

Hamdi, Naceur, Al-Ayed, Abdullah Sulaiman, Ben Said, Ridha, Fabienne, Alary

Journal:

Year:

2012

Language:

english

File:

PDF, 325 KB

english, 2012

19

Reversing the relative 3 MLCT– 3 MC order in Fe( ii ) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe( ii ) complexes

Dixon, Isabelle M., Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis

Journal:

Dalton Transactions

Year:

2015

Language:

english

File:

PDF, 918 KB

english, 2015

20

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

García, Juan Sanz, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M., Heully, Jean-Louis

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.18 MB

english, 2016

21

Mercapturic Acid Conjugates as Urinary End Metabolites of the Lipid Peroxidation Product 4-Hydroxy-2-nonenal in the Rat

Alary, Jacques, Bravais, Fabienne, Cravedi, Jean-Pierre, Debrauwer, Laurent, Rao, Dinesh, Bories, George

Journal:

Chemical Research in Toxicology

Year:

1995

Language:

english

File:

PDF, 713 KB

english, 1995

22

Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes

Dixon, Isabelle M., Boissard, Gauthier, Whyte, Hannah, Alary, Fabienne, Heully, Jean-Louis

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 555 KB

english, 2016

23

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

24

Synthesis, X-ray crystal structures, optical properties and modelling data of neutral bis(1,2-dithiolene) nickel complexes of the “non-cyclic SR” family

Bui, Thanh-Tuan, Vuong, Minh Ha, Bonneval, Bénédicte Garreau-de, Alary, Fabienne, Kane, Jacob, Duhayon, Carine, Sournia-Saquet, Alix, Moineau-Chane-Ching, Kathleen I.

Journal:

New Journal of Chemistry

Year:

2012

Language:

english

File:

PDF, 1.77 MB

english, 2012

25

The (N 4 C 2 ) 2– Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds

Dixon, Isabelle M., Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 862 KB

english, 2013

26

Investigation of a sterically hindered Pt(II) complex to avoid aggregation-induced quenching: Applications in deep red electroluminescent and electrical switching devices

Blondel, Benoît, Delarue, Florian, Lopes, Manuel, Ladeira-Mallet, Sonia, Alary, Fabienne, Renaud, Cédric, Sasaki, Isabelle

Journal:

Synthetic Metals

Year:

2017

Language:

english

File:

PDF, 2.12 MB

english, 2017

27

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

28

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

29

Theoretical Study of the Full Photosolvolysis Mechanism of [Ru(bpy) 3 ] 2+ : Providing a General Mechanistic Roadmap for the Photochemistry of [Ru(N^N) 3 ] 2+ -Type Complexes toward Both Cis and Trans Photoproducts

Soupart, Adrien, Alary, Fabienne, Heully, Jean-Louis, Elliott, Paul I. P., Dixon, Isabelle M.

Journal:

Inorganic Chemistry

Year:

2020

File:

PDF, 5.15 MB

2020

30

Unravelling the S → O Linkage Photoisomerization Mechanisms in cis - and trans -[Ru(bpy) 2 (DMSO) 2 ] 2+ Using Density Functional Theory

Göttle, Adrien J., Alary, Fabienne, Dixon, Isabelle M., Heully, Jean-Louis, Boggio-Pasqua, Martial

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 1016 KB

english, 2014

31

Modeling C 5 H 5 with Atoms or Effective Group Potential in Lanthanide Complexes: Isolobality Not the Determining Factor

Maron, Laurent, Eisenstein, Odile, Alary, Fabienne, Poteau, Romuald

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 45 KB

english, 2002

32

Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states

Soupart, Adrien, Alary, Fabienne, Heully, Jean-Louis, Elliott, Paul I.P., Dixon, Isabelle M.

Journal:

Coordination Chemistry Reviews

Year:

2020

Language:

english

File:

PDF, 1.72 MB

english, 2020

33

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

34

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

35

Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans -[RuCl(NO)(py) 4 ] 2+ by DFT and TDDFT

Sanz García, Juan, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M., Malfant, Isabelle, Heully, Jean-Louis

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

36

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

37

A study of the correlation effects upon the modelization of the double exchange phenomenon

Carissan, Yannick, Heully, Jean-Louis, Guihéry, Nathalie, Alary, Fabienne

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 447 KB

english, 2004

38

Adiabatic Versus Nonadiabatic Photoisomerization in Photochromic Ruthenium Sulfoxide Complexes: A Mechanistic Picture from Density Functional Theory Calculations.

Göttle, Adrien J., Dixon, Isabelle M., Alary, Fabienne, Heully, Jean-Louis, Boggio-Pasqua, Martial

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 1.13 MB

english, 2011

39

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

40

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

Sanz García, Juan, Talotta, Francesco, Alary, Fabienne, Dixon, Isabelle, Heully, Jean-Louis, Boggio-Pasqua, Martial

Journal:

Year:

2017

Language:

english

File:

PDF, 2.22 MB

english, 2017

41

Molecular dynamics study of the dissociation of an antigen-antibody complex in solution

Jean Durup, Fabienne Alary

Journal:

Molecular Engineering

Year:

1995

Language:

english

File:

PDF, 939 KB

english, 1995

42

Revisiting the Vibrational and Optical Properties of P3HT : A Combined Experimental and Theoretical Study

Farouil, Léa, Alary, Fabienne, Bedel-Pereira, Elena, Heully, Jean-Louis

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 2.80 MB

english, 2018

43

Synthesis of 4-hydroxy[4-3H]-2(E)-nonen-1-al-diethylacetal

Fabienne Bravais, Dinesh Rao, Jacques Alary, Renée C. Rao, Laurent Debrauwer, Georges Bories

Journal:

Journal of Labelled Compounds and Radiopharmaceuticals

Year:

1995

Language:

english

File:

PDF, 278 KB

english, 1995

44

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

45

Spin-orbit effects on the photophysical properties of Ru(bpy)[sub 3][sup 2+]

Heully, Jean-Louis, Alary, Fabienne, Boggio-Pasqua, Martial

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 877 KB

english, 2009

46

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

47

The effective group potential, a new method for the study of spectrum in large molecules: Tests and perspectives

Heully, Jean-Louis, Poteau, Romuald, Berasaluce, Sandra, Alary, Fabienne

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 595 KB

english, 2002

48

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from a MS-CASPT2 Study

Talotta, Francesco, Heully, Jean-Louis, Alary, Fabienne, Dixon, Isabelle M, Gonzalez, Leticia, Boggio-Pasqua, Martial

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 5.51 MB

english, 2017

49

DFT rationalization of the room-temperature luminescence properties of Ru(bpy)32+ and Ru(tpy)22+: 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations

Soupart, Adrien, Dixon, Isabelle M., Alary, Fabienne, Heully, Jean-Louis

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.07 MB

english, 2018

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@1delivery.pm

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски