Search Results - "Alikhani, ME"

Double π-hole tetrel-chalcogen interactions can lead to stable molecular heterodimer by Zins, E. L., Alikhani, M. E.

“…A thorough topological investigation is used to study the possible isomers of (SO 3 )(H 2 XY) complexes, for X=C, Si and Y=O, S. From the topological…”
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The Topological Analysis of the Electron Localization Function. A Key for a Position Space Representation of Chemical Bonds by Silvi, Bernard, Fourré, Isabelle, Alikhani, Mohammad E.

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A Combined Experimental and Theoretical Study of the Ti sub(2) + N sub(2)O Reaction by Marzouk, A, Bolvin, H, Reinhardt, P, Manceron, L, Perchard, J P, Tremblay, B, Alikhani, ME

“…The reactivity of diatomic titanium with nitrous oxide has been studied in solid neon. Two molecules with the same Ti sub(2)-N sub(2)O stoichiometry are…”
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Comparative Study of the Bonding in the First Series of Transition Metal 1:1 Complexes M−L (M = Sc, ..., Cu; L = CO, N2, C2H2, CN-, NH3, H2O, and F-) by Pilme, Julien, Silvi, Bernard, Alikhani, Mohammad Esmail

“…The nature of the chemical bonding in the 1:1 complexes formed by the fourth period transition metals (Sc, ..., Cu) with 14 electrons (N2, CN-, C2H2) and 10…”
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What Can Tell the Topological Analysis of ELF on Hydrogen Bonding? by Alikhani, M. E., Fuster, F., Silvi, B.

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Theoretical study of the HCN–CH3 and HNC–CH3 radicals: Hydrogen and covalent bonding by Solimannejad, M., Alikhani, M.E.

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Topological Analysis of the Reaction of Mn+ (7S,5S) with H2O, NH3, and CH4 Molecules by Michelini, Maria del Carmen, Sicilia, Emilia, Russo, Nino, Alikhani, Mohamnad Esmail, Silvi, Bernard

“…The potential energy surfaces (PES) for the interaction of Mn+ (7S, 5S) with H2O, NH3, and CH4 have been studied within the framework provided by the electron…”
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Reactivity of Atomic Cobalt with Molecular Oxygen:  A Combined IR Matrix Isolation and Theoretical Study of the Formation and Structure of CoO2 by Danset, Delphine, Alikhani, Mohammad E., Manceron, Laurent

“…The reactivity of atomic cobalt toward molecular oxygen in rare gas matrices has been reinvestigated. Experiments confirm that Co atoms in their a4F ground…”
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Characterization of Ground and Low-Lying Excited States of CoO4:  A Combined Matrix Isolation and DFT Study by Danset, Delphine, Alikhani, Mohammad E., Manceron, Laurent

“…The nature of the reaction products between CoO2 and molecular O2, isolated in rare gas matrices, have been investigated using IR absorption spectroscopy. In…”
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Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H 2O 2–HO 2): the global minimum by Alikhani, Mohammad Esmaı̈l, Barone, Vincenzo

“…Spectroscopic properties of H 2O 2–HO 2 have been re-investigated by post Hartree–Fock methods including anharmonic vibrational effects through a second order…”
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Observed and Calculated Infrared Spectra of Pd(H2)1,2,3 Complexes and Palladium Hydrides in Solid Argon and Neon by Andrews, Lester, Wang, Xuefeng, Alikhani, Mohammad Esmaïl, Manceron, Laurent

“…Thermally evaporated and laser-ablated Pd atoms interact with H2 in excess argon to form the side-bonded Pd(H2) complex, which is characterized by 2971, 1507,…”
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Topological characterization of the isomerization mechanisms in XNO (X=H, Cl) by Krokidis, X, Silvi, B, Alikhani, M.E

“…The chemical bond evolution in the isomerization of XNO (X=H, Cl) has been investigated by a topological method based on the Catastrophe Theory. The different…”
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A DFT Study of the Mechanism of the Spontaneous Activation of H2 by Ni, Pd, Pt, and Pd2 by Alikhani, M. E, Minot, C

“…The bending energy profiles of 1 A 1 and 3 B 2 electronic states have been calculated for the M:H2 (M = Ni, Pd, and Pt) compounds using three parameters…”
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Vibrational Spectra and Structure of CH3Cl:NO Complex:  IR Matrix Isolation and DFT Study by Dozova, Nadia, Krim, Lahouari, Alikhani, M. Esmaïl, Lacome, Nelly

“…Infrared spectra of the CH3Cl:NO complex isolated in solid neon have been investigated. Most of the vibrational modes of the complex have been detected. The…”
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Theoretical study of the insertion reaction of zinc, cadmium, and mercury atoms with methane and silane by Alikhani, M.E.

“…The XH 4+ M ( 3 P) → HMXH 3 (X=C or Si, and M=Zn, Cd, or Hg) reaction has been studied using density functional theory. The vibrational frequencies and…”
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Infrared-Induced Isomerization of Ethanol Dimers Trapped in Argon and Nitrogen Matrices: Monochromatic Irradiation Experiments and DFT Calculations by Coussan, S, Alikhani, M. E, Perchard, J. P, Zheng, W. Q

“…Selective vibrational excitations of OH stretching modes of ethanol dimers trapped in solid argon or nitrogen were carried out in the range 3550−3500 cm-1…”
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Theoretical study of structure, stability and infrared spectra of CH3X-SO3 (X = F, Cl, Br) complexes by Solimannejad, Mohammad, Tahmassebi, Daryoush, Esmaïl Alikhani, Mohammad

“…Ab initio computational study of the electronic structure and infrared spectra of donor-acceptor complexes formed between SO3 and CH3X (X = F, Cl, Br)…”
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Observed and Calculated Infrared Spectrum of Pd(H2) in Solid Argon:  A Ligand-Free Side-Bonded Molecular Hydrogen Complex by Andrews, Lester, Manceron, Laurent, Alikhani, Mohammad Esmaïl, Wang, Xuefeng

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Infrared Spectra and Structures of Nickel and Palladium Dinitrosyl Complexes Isolated in Solid Argon by Alikhani, Mohammad Esmaïl, Krim, Lahouari, Manceron, Laurent

“…The infrared spectrum of nickel and palladium dinitrosyls formed by reaction of ground-state Ni or Pd atoms with NO during condensation in solid argon has been…”
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A bonding study of FNO, FON, and (HFNO) + using topological method by Alikhani, M.E.

“…The molecular properties and nature of the chemical bonding of FNO, FON, FON(TS), and (HFNO) + are studied using DFT/B3LYP and topological methods. The…”
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