Search Results - "Goursot, A"

Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine) by Krishnamurty, S, Stefanov, M, Mineva, T, Bégu, S, Devoisselle, J. M, Goursot, A, Zhu, R, Salahub, D. R

“…The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using density functional theory (DFT), augmented with a damped…”
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Structure, Dynamics, and Energetics of Lysobisphosphatidic Acid (LBPA) Isomers by Goursot, A, Mineva, T, Bissig, C, Gruenberg, J, Salahub, D. R

“…Lysobisphosphatidic acid (LBPA), or bis(monoacylglycerol)phosphate, is a very interesting lipid, that is mainly found in late endosomes. It has several…”
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Atomic multiplet energies from density functional calculations by Mineva, T, Goursot, A, Daul, C

“…Atomic multiplet term energies for d n configurations have been estimated within density functional theory (DFT) exploiting symmetry to the largest possible…”
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Dissociation, solvation, and dynamics of HBr in small water clusters by Goursot, A., Fischer, G., Lovallo, C. C., Salahub, D. R.

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Modeling of Adsorption Properties of Zeolites:  Correlation with the Structure by Goursot, A, Vasilyev, V, Arbuznikov, A

“…The adsorption of N2 and CO in Na X-zeolites has been studied for different framework structures and extraframework cation distributions. To this aim, the…”
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Cation Siting and Dynamical Properties of Zeolite Offretite from First-Principles Molecular Dynamics by Campana, L, Selloni, A, Weber, J, Goursot, A

“…We have used density functional theory, both within the local density (LDA) and generalized gradient (GGA) approximations, to study the structure, energetics,…”
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Relationships between the structure of a zeolite and its adsorption properties by Arbuznikov, A., Vasilyev, V., Goursot, A.

“…The adsorption of N 2 has been studied in different Na-LSX Zeolites, using an embedded cluster approach. Embedded cation-molecule systems modeling sites II and…”
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Density functional study of CO chemisorption on model clusters of Rh and Pd : a comparative analysis of the site selection by GOURSOT, A, PAPAI, I, SALAHUB, D. R

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Prediction of 29Si MAS NMR chemical shifts in zeolites using density functional theory by VALERIO, G, GOURSOT, A, VETRIVEL, R, SALAHUB, D. R

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Influence of zeolite composition on the selectivity of alkylation reaction for the synthesis of p-isobutylethylbenzene: a computational study by Deka, R.C., Pal, S., Goursot, A., Vetrivel, R.

“…In this paper, we describe our computational approach to understand the factors influencing the selectivity of alkylation reactions over zeolite catalysts…”
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Calculation of 29Si and 27Al MAS NMR Chemical Shifts in Zeolite-β Using Density Functional Theory:  Correlation with Lattice Structure by Valerio, G, Goursot, A, Vetrivel, R, Malkina, O, Malkin, V, Salahub, D. R

“…29Si and 27Al NMR chemical shifts have been evaluated from the NMR shielding tensors obtained using the SOS-DFPT technique. The 29Si NMR chemical shifts have…”
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Corrigendum to ?Toward a molecular description of heterogeneous catalysis: transitional metal ions in zeolites?6J. Catal. 216 (2003) 324?3329 by GOURSOT, A

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The influence of the geometric parameters on the electronic properties of faujasite cluster models as derived from density functional theory and Hartree Fock–self consistent field methods by Krishnamurty, S, Pal, S, Vetrivel, R, Chandra, A.K, Goursot, A, Fajula, F

“…We report here the results of our density functional theory calculations at local density and nonlocal density approximation levels and Hartree Fock–self…”
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13C NMR chemical shift calculations of charged surfactants in water — A combined density functional theory (DFT) and molecular dynamics (MD) methodological study

“…Structural and magnetic properties of one anionic and one cationic amphiphile molecule (sodium octanoate and hexadecyltrimethylammonium chloride, respectively)…”
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Photolytic and radiolytic study of platinum(III) complex ions containing aquo and chloro ligands by Waltz, W. L, Lilie, J, Goursot, A, Chermette, H

“…The formations and characterizations of short-lived, monomeric platinum(III) complex ions containing aquo and chloro ligands have been studied by using pulse…”
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13 C NMR chemical shift calculations of charged surfactants in water — A combined density functional theory (DFT) and molecular dynamics (MD) methodological study by Mineva, T., Tsoneva, Y., Kevorkyants, R., Goursot, A.

“…Structural and magnetic properties of one anionic and one cationic amphiphile molecule (sodium octanoate and hexadecyltrimethylammonium chloride, respectively)…”
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sup 13^C NMR chemical shift calculations of charged surfactants in water - A combined density functional theory (DFT) and molecular dynamics (MD) methodological study by Mineva, T, Tsoneva, Y, Kevorkyants, R, Goursot, A

“…Structural and magnetic properties of one anionic and one cationic amphiphile molecule (sodium octanoate and hexadecyltrimethylammonium chloride, respectively)…”
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C NMR chemical shift calculations of charged surfactants in water--a combined density functional theory methodological study by Mineva, T, Tsoneva, Y, Kevorkyants, R, Goursot, A

“…Structural and magnetic properties of one anionic and one cationic amphiphile molecule (sodium octanoate and hexadecyltrimethylammonium chloride, respectively)…”
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One-electron quantum capping potential for hybrid QM/MM studies of silicate molecules and solids by Jardillier, N., Goursot, A.

“…Oxygen Quantum Capping Potential for QM/MM Calculations. A one-electron quantum capping potential (QCP) for replacing the oxygen atom in silicate-type systems…”
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Structure and Stability of Zeolite Offretite under Si4+/(Al3+, M+) Substitution (M = Na, K): A First Principles Molecular Dynamics Study by Campana, L, Selloni, A, Weber, J, Goursot, A

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