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1

Ligand Close Packing, Molecular Compactness, the Methyl Tilt, Molecular Conformations, and a New Model for the Anomeric Effect

Ronald J. Gillespie, Edward A. Robinson, Julien Pilmé

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 762 KB

english, 2010

2

What can tell the quantum chemical topology on carbon–astatine bonds?

Amaouch, Mohamed, Montavon, Gilles, Galland, Nicolas, Pilmé, Julien

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 736 KB

english, 2015

3

Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study

Julien Pilmé, Hélène Berthoumieux, Vincent Robert, Paul Fleurat-Lessard

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 167 KB

english, 2007

4

ChemInform Abstract: Reinterpretation of Three Crystal Structures of Alkali Oxoiodiate(V) — Description of the [I3O8]- Anion and the Infinite 2D [I3O-8]∞ Anion.

Isabelle Gautier-Luneau, Yan Suffren, Helene Jamet, Julien Pilme

Journal:

Year:

2010

Language:

english

File:

PDF, 86 KB

english, 2010

5

Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments

Julien Pilmé, Jean-Philip Piquemal

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 189 KB

english, 2008

6

Spin-driven activation of dioxygen in various metalloenzymes and their inspired models

Aurelien De La Lande, Dennis R. Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilme, Olivier Parisel, Helene Gerard, Michel Caffarel, Jean-Philip Piquemal

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 304 KB

english, 2011

7

New insights in quantum chemical topology studies using numerical grid-based analyses

David Kozlowski, Julien Pilmé

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 326 KB

english, 2011

8

A possible 2,1 → 3,1 isomerization mechanism in zirconocene-catalyzed propene polymerization: An application of the density functional theory and combined ONIOM approach

Julien Pilmé, Vincenzo Busico, Maurizio Cossi, Giovanni Talarico

Journal:

Journal of Organometallic Chemistry

Year:

2007

Language:

english

File:

PDF, 519 KB

english, 2007

9

Regioselective N-alkylation of imidazo[4,5-b]pyridine-4-oxide derivatives: an experimental and DFT study

Wael Zeinyeh, Julien Pilmé, Sylvie Radix, Nadia Walchshofer

Journal:

Tetrahedron Letters

Year:

2009

Language:

english

File:

PDF, 460 KB

english, 2009

10

Comments on the nature of the bonding in oxygenated dinuclear copper enzyme models

Jean-Philip Piquemal, Julien Pilmé

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 256 KB

english, 2006

11

Reinterpretation of Three Crystal Structures of Alkali Oxoiodate(V) – Description of the [I3O8]– Anion and the Infinite 2D [I3O8–]∞ Anion

Isabelle Gautier-Luneau, Yan Suffren, Hélène Jamet, Julien Pilmé

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2010

Language:

english

File:

PDF, 1.34 MB

english, 2010

12

An Electron Localization Function Study of the Geometry of d 0 Molecules of the Period 4 Metals Ca to Mn

Gillespie, Ronald J., Noury, Stéphane, Pilmé, Julien, Silvi, Bernard

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 210 KB

english, 2004

13

A Topological Study of the Geometry of AF 6 E Molecules: Weak and Inactive Lone Pairs

Pilmé, Julien, Robinson, Edward A., Gillespie, Ronald J.

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 143 KB

english, 2006

14

Quantum Chemical Topology Study of the Water-Platinum(II) Interaction

Bergès, Jacqueline, Fourré, Isabelle, Pilmé, Julien, Kozelka, Jiri

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 1000 KB

english, 2013

15

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

16

Probing Raman Enhancement in a Dopamine–Ti 2 O 4 Hybrid Using Stretched Molecular Geometries

Urdaneta, Inés, Pilmé, Julien, Keller, Arne, Atabek, Osman, Tarakeshwar, Pilarisetty, Mujica, Vladimiro, Calatayud, Mónica

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

17

Comparative Study of the Bonding in the First Series of Transition Metal 1:1 Complexes M−L (M = Sc, ..., Cu; L = CO, N 2 , C 2 H 2 , CN - , NH 3 , H 2 O, and F - )

Pilme, Julien, Silvi, Bernard, Alikhani, Mohammad Esmail

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 311 KB

english, 2005

18

Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations

Pilmé, Julien, Renault, Eric, Ayed, Tahra, Montavon, Gilles, Galland, Nicolas

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 566 KB

english, 2012

19

Structure and Stability of M−CO, M = First-Transition-Row Metal: An Application of Density Functional Theory and Topological Approaches

Pilme, Julien, Silvi, Bernard, Alikhani, Mohammad Esmail

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 198 KB

english, 2003

20

QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations

Pilmé, Julien, Renault, Eric, Bassal, Fadel, Amaouch, Mohamed, Montavon, Gilles, Galland, Nicolas

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 4.59 MB

english, 2014

21

Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin

Julien Pilmé,Eleonora Luppi,Jacqueline Bergès…

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.26 MB

english, 2014

22

Using the unusual weak N…CO bond as a solvation probe

Kozlowski, David, Pilmé, Julien, Fleurat-Lessard, Paul

Journal:

Molecular Simulation

Year:

2014

Language:

english

File:

PDF, 248 KB

english, 2014

23

Toward an Understanding of the Oxidation Process of Methionine Enkephalin: A Combined Electrochemistry, Quantum Chemistry and Quantum Chemical Topology Analysis

Bergès, Jacqueline, Kamar, Amanda, de Oliveira, Pedro, Pilmé, Julien, Luppi, Eleonora, Houée-Levin, Chantal

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 2.35 MB

english, 2015

24

About the collapse of the 3.3 μm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment

Pauzat, Françoise, Pilmé, Julien, Toulouse, Julien, Ellinger, Yves

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 440 KB

english, 2010

25

Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides

Sergentu, Dumitru-Claudiu, Amaouch, Mohamed, Pilmé, Julien, Galland, Nicolas, Maurice, Rémi

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.37 MB

english, 2015

26

Experimental and theoretical evidences of the influence of hydrogen bonding on the catalytic activity of a series of 2-hydroxy substituted quaternary ammonium salts in the styrene oxide/CO2 coupling reaction

Carvalho Rocha, Catarina, Onfroy, Thomas, Pilmé, Julien, Denicourt-Nowicki, Audrey, Roucoux, Alain, Launay, Franck

Journal:

Journal of Catalysis

Year:

2016

Language:

english

File:

PDF, 1.46 MB

english, 2016

27

211At-labeled agents for alpha-immunotherapy: On the in vivo stability of astatine-agent bonds

Ayed, Tahra, Pilmé, Julien, Tézé, David, Bassal, Fadel, Barbet, Jacques, Chérel, Michel, Champion, Julie, Maurice, Rémi, Montavon, Gilles, Galland, Nicolas

Journal:

European Journal of Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 1.13 MB

english, 2016

28

Electron localization function from density components

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 569 KB

english, 2016

29

The bonding picture in hypervalent XF 3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology

Amaouch, Mohamed, Sergentu, Dumitru-Claudiu, Steinmetz, David, Maurice, Rémi, Galland, Nicolas, Pilmé, Julien

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 663 KB

english, 2017

30

Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study

Tahri, Khadra, Ouahrani, Tarik, Pilmé, Julien

Journal:

Theoretica Chimica Acta

Year:

2017

Language:

english

File:

PDF, 2.48 MB

english, 2017

31

Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics

Parise, Angela, Alvarez-Ibarra, Aurelio, Wu, Xiaojing, Zhao, Xiaodong, Pilmé, Julien, de la Lande, Aurélien

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 1.90 MB

english, 2018

32

Spin–orbit coupling as a probe to decipher halogen bonding

Graton, Jérôme, Rahali, Seyfeddine, Le Questel, Jean-Yves, Montavon, Gilles, Pilmé, Julien, Galland, Nicolas

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.74 MB

english, 2018

33

•OH oxidation of methionine in the presence of discrete water molecules: DFT, QTAIM and valence bond analyses

Bergès, Jacqueline, Domin, Dominik, Pilmé, Julien, Braïda, Benoît, Houée-Levin, Chantal

Journal:

Structural Chemistry

Year:

2019

Language:

english

File:

PDF, 933 KB

english, 2019

34

On the Interplay Between Charge‐Shift Bonding and Halogen Bonding

Sarr, Serigne, Graton, Jérôme, Montavon, Gilles, Pilmé, Julien, Galland, Nicolas

Journal:

Year:

2019

Language:

english

File:

PDF, 1.65 MB

english, 2019

35

•OH oxidation of methionine in the presence of discrete water molecules: DFT, QTAIM and valence bond analyses

Bergès, Jacqueline, Domin, Dominik, Pilmé, Julien, Braïda, Benoît, Houée-Levin, Chantal

Journal:

Structural Chemistry

Year:

2019

File:

PDF, 933 KB

2019

36

On the Interplay Between Charge‐Shift Bonding and Halogen Bonding

Sarr, Serigne, Graton, Jérôme, Montavon, Gilles, Pilmé, Julien, Galland, Nicolas

Journal:

Year:

2019

File:

PDF, 1.65 MB

2019

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