Search Results - "Lahmar, Souad"

Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1−10]+ clusters from DFT and MP2 investigations by Hattab, Awatef, Dhaouadi, Zoubeida, Malloum, Alhadji, Fifen, Jean Jules, Lahmar, Souad, Russo, Nino, Sicilia, Emilia

“…The possible isomers of [Mg(NH3)n = 1 − 10]+ clusters have been investigated using both M06‐2X/6‐31++G(d,p) and MP2/6‐31++G(d,p) levels of theory. The isomeric…”
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Beryllium ion coordination in Ammonia, methanol and water solvents by Hattab, Awatef, Dhaouadi, Zoubeida, Lahmar, Souad, Malloum, Alhadji, Jules Fifen, Jean, Russo, Nino, Toscano, Marirosa

“…•Be is a key component of materials indispensable in today’s industries and its solvation behavior is a topic of interest.•The study highlight the coordination…”
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Structures, binding energies and temperature effects in $$ \left[ {{\text{Mg}}\left( {{\text{NH}}_{3} } \right)_{n = 1 - 10} } \right]^{2 + } $$ clusters by Hattab, Awatef, Dhaouadi, Zoubeida, Malloum, Alhadji, Fifen, Jean Jules, Lahmar, Souad, Russo, Nino, Sicilia, Emilia

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Structures, binding energies and temperature effects in MgNH3n=1-102+ clusters by Hattab, Awatef, Dhaouadi, Zoubeida, Malloum, Alhadji, Fifen, Jean Jules, Lahmar, Souad, Russo, Nino, Sicilia, Emilia

“…Structures and relative stabilities of Mg NH 3 n = 1 - 10 2 + clusters, obtained by using both M06-2X/6-31++G(d,p) and MP2/6-31++G(d,p) levels of theory, are…”
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Structures, binding energies and temperature effects in Mg NH 3 n = 1 - 10 2 + clusters by Hattab, Awatef, Dhaouadi, Zoubeida, Malloum, Alhadji, Fifen, Jean Jules, Lahmar, Souad, Russo, Nino, Sicilia, Emilia

“…Structures and relative stabilities of MgNH3n=1-102+ clusters, obtained by using both M06-2X/6-31++G(d,p) and MP2/6-31++G(d,p) levels of theory, are reported…”
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TDDFT prediction of UV–vis absorption and emission spectra of tocopherols in different media by Bakhouche, Kahina, Dhaouadi, Zoubeida, Lahmar, Souad, Hammoutène, Dalila

“…We use the TDDFT/PBE0/6-31+G* method to determine the electronic absorption and emission energies, in different media, of the four forms of tocopherol, which…”
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Ab-initio potential energy curves of valence and Rydberg electronic states of the PO radical by Izzaouihda, Safia, Abou El Makarim, Hassna, Komiha, Najia, Lahmar, Souad, Ghalila, Hassen

“…Simulated vibrational spectra of PO (transitions between ground state and valence doublet and Rydberg states). [Display omitted] •Potential energy curves have…”
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Spectroscopy and metastability of the HSS− anion by Edhay, B., Lahmar, S., Ben Lakhdar, Z., Hochlaf, M.

“…Accurate ab initio calculations on the potential energy surfaces (PESs) of the lowest electronic states of the neutral HSS and those of the electronic states…”
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Theoretical study of the states of H2Se by Lahmar, Souad, Lakhdar, Zohra Ben, Chambaud, Gilberte

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Theoretical study of the [formula omitted] states of H 2Se by Lahmar, Souad, Lakhdar, Zohra Ben, Chambaud, Gilberte

“…Three-dimensional potential energy functions for the lowest X 2B 1, A 2A 1 and 2B 2 states of the H 2Se + radical cation have been generated by ab initio…”
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Theoretical spectroscopic data for the X2B1 and A2A1 states of H2S by Lahmar, Souad, Ben Lakhdar, Zohra, Chambaud, Gilberte, Rosmus, Pavel

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