Jean Louis Heully: 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

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

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

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

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

6

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

7

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

8

Direct Evaluation of Cyclic Contributions to the π Energy of Conjugated Hydrocarbons from Strongly Localized Zero-Order Pictures †

Malrieu, Jean-Paul, Gicquel, Mickaël, Fowler, Patrick W., Lepetit, Christine, Heully, Jean-Louis, Chauvin, Remi

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 227 KB

english, 2008

9

Relativistic Calculations of Core-Polarisation Effects on the Hyperfine Structure in the Alkalis

Heully, Jean-Louis, Mårtensson-Pendrill, Ann-Marie

Journal:

Physica Scripta

Year:

1983

Language:

english

File:

PDF, 549 KB

english, 1983

10

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

11

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

12

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

13

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

14

Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level

Tarrat, Nathalie, Rapacioli, Mathias, Cuny, Jérôme, Morillo, Joseph, Heully, Jean-Louis, Spiegelman, Fernand

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 2.23 MB

english, 2017

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

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

17

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

18

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

19

Unravelling the Mechanism of Excited-State Interligand Energy Transfer and the Engineering of Dual Emission in [Ir(C ∧ N) 2 (N ∧ N)] + Complexes

Scattergood, Paul A., Ranieri, Anna M., Charalambou, Luke, Comia, Adrian, Ross, Daniel A. W., Rice, Craig R., Hardman, Samantha J. O., Heully, Jean-Louis, Dixon, Isabelle M., Massi, Massimiliano, Alar

Journal:

Inorganic Chemistry

Year:

2020

File:

PDF, 7.53 MB

2020

20

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

21

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

22

Size-consistent multireference configuration interaction method through the dressing of the norm of determinants

MELLER, JAROSLAW, MALRIEU, JEAN-PAUL, HEULLY, JEAN-LOUIS

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 1.18 MB

english, 2003

23

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

24

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

25

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

26

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

27

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

28

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

29

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

30

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

31

Evaluating the cyclic π-electron delocalization energy through a double cut of conjugated rings

Malrieu, Jean-Paul, Lepetit, Christine, Gicquel, Mickaël, Heully, Jean-Louis, Fowler, Patrick W., Chauvin, Remi

Journal:

New Journal of Chemistry

Year:

2007

Language:

english

File:

PDF, 1.21 MB

english, 2007

32

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

33

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

34

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

35

An analysis of core effects on shape-consistent pseudopotentials

Fromager, Emmanuel, Maron, Laurent, Teichteil, Christian, Heully, Jean-Louis, Faegri, Knut, Dyall, Ken

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 373 KB

english, 2004

36

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

37

state in Fr

Heully, Jean-Louis, Mårtensson-Pendrill, Ann-Marie

Journal:

Physical Review A

Year:

1983

Language:

english

File:

PDF, 286 KB

english, 1983

38

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

39

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

40

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

41

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

42

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

43

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

44

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

45

Thermolysis biradical mechanisms in endoperoxides: A challenge for density functional theory?

Boggio-Pasqua, Martial, Heully, Jean-Louis

Journal:

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

Year:

2016

Language:

english

File:

PDF, 1.28 MB

english, 2016

46

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

47

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

48

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

49

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

50

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

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