Tutelle du CNRSMONARIS (UMR 8233) de la Molécule aux Nano-objets : Réactivité, Interactions et Spectroscopies

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Les publications du pole 3 (2016-2013)

ACL : Articles dans des revues avec comité de lecture

E.-L. Zins and M. E. Alikhani
Double -hole tetrel-chalcogen interactions can lead to stable molecular heterodimer Mol. Phys., 2016,114, 7-8, 1317-1325.

D. Dargent, E.-L. Zins, B. Madebène, and M. E. Alikhani
Energy, structure and topological characterization of the isomers of the 1/2 diacetyl/water complex Theor. Chem. Acc., 2016, 135:32 (12 pages).

C. Poidevin, J-P. Malrieu, G. Trinquier, C. Lepetit, F. Allouti, M.E. Alikhani, and R. Chauvin
Towards magnetic carbomeric molecular materials Chemistry A European J., 2016, 22, 1-15

V. Boudon, M. Lamy, F. Dugue-Boyé, O. Pirali, S. Gruet, L. D’Accolti, C. Fusco, C. Annese, and M. E. Alikhani
Synthesis, High-Resolution Infrared Spectroscopy, and Vibrational Structure of Cubane, C8H8 J. Phys. Chem. A, 2016, 120, 4418-4428

A. Li, J.-P. Piquemal, J. Richardi, M. Calatayud
Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study Surf. Sci., 2016, 646, 247-252.

K. Ouadahi, A. Andrieux-Ledier, J. Richardi, P.-A. Albouy, P. Beaunier, P. Sutter, E. Sutter, Alexa Courty
Tuning the growth mode of single 3D silver nanocrystal superlattices via triphenylphosphine Chem. Mater., 2016, 28, 4380–4389.

S. Costanzo, G. Simon, J. Richardi, P. Colomban, I. Lisiecki
Solvent Effects on Cobalt Nanocrystal Synthesis - A Facile Strategy to Control the Size of Co Nanocrystals J. Phys. Chem. C, Just Accepted

B. L. Nielsen, N. Jerôme, A. Saint-Albin, C. Ouali, S. Rochut, E. L. Zins, C. Briant, E. Guettier, F. Reigner, I. Couty, M. Magistrini
Oestrus odours from rats and mares: Behavioural responses of sexually naive and experienced rats to natural odours and odorants Applied Animal Behaviour Science, 2016, 31, 128.

M. Polásek, E. L.Zins, C. Alcaraz, J. Zabka, V. Krízvová, L. Giacomozzi, P. Tosi, D. Ascenzi
Selective Generation of the Radical Cation Isomers [CH3CN]•+ and [CH2CNH]•+ via VUV Photoionization of Different Neutral Precursors and Their Reactivity with C2H4 J. Phys Chem A, 2016, 120, 5041

M. E. Alikhani, and L. Manceron
The copper carbonyl complexes revisited: why are the infrared spectra and structures of copper mono and dicarbonyl so different? J. Mol. Spec., 2015, 310, 32˗38.

C. Lepetit, J. Poater, M. E. Alikhani, B. Silvi, J. Contreras-Garcia, Y. Canac, M. Solà, R. Chauvin
The Missing Entry in the Agostic-Anagostic Series: Rh (I)-η1-C Interactions in P (CH) P Pincer Complexes Inorganic Chemistry, 2015, 54, 2960-2969.

E.-L. Zins, B. Silvi, and M. E. Alikhani
Activation of C-H and B-H bonds through agostic bonding: an ELF/QTAIM insight Phys. Chem. Chem. Phys., 2015, 17, 9258-9281.

D. Dargent, E.-L. Zins, B. Madebène, and M. E. Alikhani
Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach J. Mol. Model., 2015, 21, 214-226

T. Djebaili, J. Richardi, A. Abel, M. Marchi
Atomistic Simulations of Self-Assembled Monolayers on Octahedral and Cubic Gold Nanocrystals J. Phys. Chem. C, 2015, 119, 21146-21154.

M. E. Alikhani, F. Fuster, B. Madebène, and S. J. Grabowski
Topological Reaction Sites - Very Strong Chalcogen Bonds Phys. Chem. Chem. Phys., 2014, 16, 2430˗2442.

A. Marzouk, H. Bolvin, P. Reinhardt, L. Manceron, J.P. Perchard, B. Tremblay, and M. E. Alikhani
A Combined Experimental and Theoretical Study of the Ti2 + N2O Reaction J. Phys. Chem. A, 2014, 18, 561˗572

P. Asselin, P. Soulard, B. Madebène, M. Goubet, T. R. Huet, R. Georges, O. Pirali, P. Roy
The cyclic ground state structure of the HF trimer revealed by far infrared jet-cooled Fourier transform spectroscopy Phys. Chem. Chem. Phys, 2014, 16, 4797.

A. Marzouk, M.E. Alikhani, B. Madebène, B. Tremblay, and J-P. Perchard
Vibrational Spectra and Structures of Ti-N2O and OTi-N2: A combined IR Matrix Isolation and Theoretical study J. Phys. Chem. A, 2013, 117, 1697˗1705.

A. Marzouk, B. Madebène, and M. E. Alikhani
Electronic Structure and Chemical Bonding in the OTi−N2 Complexes: A Systematic ab Initio and DFT Study J. Phys. Chem. A, 2013, 117, 4462˗4471.

M. E. Alikhani
On the chemical bonding features in boron containing compounds: a combined QTAIM/ELF topological analysis Phys. Chem. Chem. Phys., 2013, 15, 12602˗12609.

N. Goubet, J. Richardi, P.-A. Albouy, M.P. Pileni
Simultaneous Interfacial and Precipitated Supracrystals of Au Nanocrystals: Experiments and Simulations J. Phys. Chem. B, 2013, 117, 4510.

J. Richardi et J. J. Weis
Influence of short range potential on field induced chain aggregation in low density dipolar particles J. Chem. Phys., 2013, 138, 17791.

T. Djebaili, J. Richardi, S. Abel, M. Marchi
Atomistic Simulations of the Surface Coverage of Large Gold Nanocrystals J. Phys. Chem. C., 2013, 117, 17791-17800.

V. Labet, Ph. Colomban
Vibrational properties of silicates: A cluster model able to reproduce the effect of "SiO4" polymerization on Raman intensities J. of Non Crystalline Solids, 2013, 370, 10.

V. Labet, N. Jorge, Ch. Morell, T. Douki, A. Grand, J. Cadet, L. A. Eriksson
UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct – A DFT study of the oxetane intermediate ring opening Photochemical & Photobiological Sciences, 2013, 12, 1509.

M. Goubet, P. Asselin, P. Soulard, B. Madebène
Structural and Dynamic Properties of a Hydrogen Bond from the Study of the CH3Cl-HCl Complex and Isotopic Species J. Phys. Chem. A, 2013, 117, 1259.

E. L. Zins
Large mixed complexes involving uracil, cytosine, thymine and/or 1-methyl uracil around Ca2+ ions: an electrospray ionization/MS study J. of Mass Spectrometry, 2013, 48, 438.

C. J. Shaffer, D. Schröder, J. Roithová, E.-L. Zins, C. Alcaraz, J. Zabka, M. Polásek, D. Ascenzi Reactivity and properties of dications generated by photoionization of 2,5-norbornadiene International Journal of Mass Spectrometry, 2013, 336, 17.

Livres & Chapitres

Edition d’une monographie "Applications of Topological Methods in Molecular Chemistry" (Springer book series: Challenges and Advances in Computational Chemistry and Physics), Chauvin, R; Silvi, B.; Alikhani, E.; Lepetit, C. (Eds.), Springer. March 2016.

Chapter 5 – Chemical Bonding under Pressure R. A. Boto, M. Marques, A. Beltran, L. Gracia, J. Andres, V. Riffet, V. Labet and J. Contreras-Garcia In An introduction to high-pressure science and technology Jose Manuel Menendez and Alberto Otero de la Roza (eds.) CRC Press 2015, pp 131-157.

Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors V. Labet, C. Morell, V. Tognetti, O. A. Syzgantseva, L. Joubert, N. Jorge, A. Grand and J. Cadet In Structure, Bonding and Reactivity of Heterocyclic Compounds Franck De Proft and Paul Geerlings (eds.) Topics in Heterocyclic Chemistry 38,(c)Springer Int. Publishing Switzerland 2014, pp 35-70.

Organisation de manifestations scientifiques

1st European Symposium on Chemical Bonding (ESCB-1) Rouen (France), August 29 - September 2, 2016. M. E. Alikhani (membre du comité d'organisation)

43rd Congress of Theoretical Chemists of Latin Expression (CHITEL) Paris (France), July 3 – 7, 2017 Chair: M. E. Alikhani Local organizing committee: C. Adamo, M. Calatayud-Antonio, I. Ciofini,F. Fuster, L. Joubert, F. Labat, V. Labet, B. Madebene, J. P. Piquemal, P. Reinhardt, J. Richardi, V. Tognetti, E. L. Zins