Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine)
Krishnamurty, S, Stefanov, M, Mineva, T, Bégu, S, Devoisselle, J. M, Goursot, A, Zhu, R, Salahub, D. R
Published in The journal of physical chemistry. B (23.10.2008)
Published in The journal of physical chemistry. B (23.10.2008)
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Journal Article
Structure, Dynamics, and Energetics of Lysobisphosphatidic Acid (LBPA) Isomers
Goursot, A, Mineva, T, Bissig, C, Gruenberg, J, Salahub, D. R
Published in The journal of physical chemistry. B (02.12.2010)
Published in The journal of physical chemistry. B (02.12.2010)
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Journal Article
Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models
Dominguez-Soria, V D, Calaminici, P, Goursot, A
Published in The Journal of chemical physics (21.10.2007)
Published in The Journal of chemical physics (21.10.2007)
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Journal Article
Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study
GOURSOT, A, MINEVA, T, VASQUEZ-PEREZ, J. M, CALAMINICI, P, KÖSTER, A. M, SALAHUB, D. R
Published in Physical chemistry chemical physics : PCCP (21.01.2013)
Published in Physical chemistry chemical physics : PCCP (21.01.2013)
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Journal Article
Dissociation, solvation, and dynamics of HBr in small water clusters
Goursot, A., Fischer, G., Lovallo, C. C., Salahub, D. R.
Published in Theoretical chemistry accounts (01.09.2005)
Published in Theoretical chemistry accounts (01.09.2005)
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Journal Article
Modeling of Adsorption Properties of Zeolites: Correlation with the Structure
Goursot, A, Vasilyev, V, Arbuznikov, A
Published in The journal of physical chemistry. B (14.08.1997)
Published in The journal of physical chemistry. B (14.08.1997)
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Journal Article
Cation Siting and Dynamical Properties of Zeolite Offretite from First-Principles Molecular Dynamics
Campana, L, Selloni, A, Weber, J, Goursot, A
Published in The journal of physical chemistry. B (27.11.1997)
Published in The journal of physical chemistry. B (27.11.1997)
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Journal Article
First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite
Campana, L., Selloni, A., Weber, J., Pasquarello, A., Papai, I., Goursot, A.
Published in Chemical physics letters (19.08.1994)
Published in Chemical physics letters (19.08.1994)
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Journal Article
Prediction of 29Si MAS NMR chemical shifts in zeolites using density functional theory
VALERIO, G, GOURSOT, A, VETRIVEL, R, SALAHUB, D. R
Published in Microporous and mesoporous materials (01.08.1999)
Published in Microporous and mesoporous materials (01.08.1999)
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Conference Proceeding
Journal Article
Influence of zeolite composition on the selectivity of alkylation reaction for the synthesis of p-isobutylethylbenzene: a computational study
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Journal Article
Conference Proceeding
Calculation of 29Si and 27Al MAS NMR Chemical Shifts in Zeolite-β Using Density Functional Theory: Correlation with Lattice Structure
Valerio, G, Goursot, A, Vetrivel, R, Malkina, O, Malkin, V, Salahub, D. R
Published in Journal of the American Chemical Society (11.11.1998)
Published in Journal of the American Chemical Society (11.11.1998)
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Journal Article
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
Krishnamurty, S, Pal, S, Vetrivel, R, Chandra, A.K, Goursot, A, Fajula, F
Published in Journal of molecular catalysis. A, Chemical (06.03.1998)
Published in Journal of molecular catalysis. A, Chemical (06.03.1998)
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Journal Article
sup 13^C NMR chemical shift calculations of charged surfactants in water - A combined density functional theory (DFT) and molecular dynamics (MD) methodological study
Mineva, T, Tsoneva, Y, Kevorkyants, R, Goursot, A
Published in Canadian journal of chemistry (01.07.2013)
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Published in Canadian journal of chemistry (01.07.2013)
Journal Article
13 C NMR chemical shift calculations of charged surfactants in water — A combined density functional theory (DFT) and molecular dynamics (MD) methodological study
Mineva, T., Tsoneva, Y., Kevorkyants, R., Goursot, A.
Published in Canadian journal of chemistry (01.07.2013)
Published in Canadian journal of chemistry (01.07.2013)
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Journal Article