Site du DCM - Université Grenoble Alpes

NICOLAS SIEFFERT

Enseignant-Chercheur

Affiliation

Université Grenoble Alpes

Équipe de recherche

DCM-Chercheurs Indépendants

Domaines de recherche

Chimie Organométallique, Catalyse, Effets de Solvants, Réactivité Chimique

Disciplines scientifiques

Chimie théorique, physique, analytique

Habilitation à diriger des recherches

Dynamique Moléculaire, Solvatation et Réactivité Chimique en Solution: Etudes par dynamique moléculaire classique, DFT et DFT/MM

Thèse

Importance des interfaces liquides-liquides: de l'extraction d'ions à la catalyse biphasique: Etudes par dynamique moléculaire avec des solvants moléculaires et des liquides ioniques

Responsabilités

Membre élu (titulaire) au Comité Technique de l'UGA
Membre élu (suppléant) au CNU section 31
Membre élu au Conseil d'UFR Chimie-Biologie à l'UGA
Membre élu au Conseil de la Composante Sans Personalité Morale "Faculté des Sciences" de l'UGA
Membre élu (suppléant) au Conseil de Laboratoire du Département de Chimie Moléculaire (DCM UMR 5250)

Enseignement

Thermodynamique Chimique
Cinétique Chimique
Chimie Générale

English version:

Teachings

Thermochemistry
Kinetics
General Chemistry

Research

Research topics

Reactivity in homogeneous catalysis
Ions complexation in solution and at interfaces
Solvent effects
Structure and dynamics of liquid-liquid and solid-liquid interfaces
Structure, dynamics and solvation properties of ionic liquids

Computational methods

Ab initio molecular dynamics (Car-Parrinello MD, CP2K)
QM/MM and classical molecular dynamics (CPMD, CP2K and AMBER)
Free energy calculations (TI, metadynamics)
Static DFT calculations (Turbomole, NWChem, Gaussian)
Scientific programming (C, Fortran, Perl)

Detailled list of publications
Publications on Google Scholar

Lorusso, P., Ahmad S., Brill(née Schmid) K., Cole-Hamilton D. J., Sieffert N., & Buhl M. (2020). On the Catalytic Activity of [RuH2(PPh3)3(CO)] (PPh3=triphenylphosphine) in Ruthenium-Catalysed Generation of Hydrogen from Alcohols: a Combined Experimental and DFT study. ChemCatChem. 12, 2995-3009.

Sieffert, N. (2018). Molecular motions in a fluxional (η6-indenyl)tricarbonylchromium hemichelate: a density functional theory molecular dynamics study. Dalt. Trans.. 47, 8906-8920.

Sieffert, N., Thakkar A., & Buhl M. (2018). Modelling uranyl chemistry in liquid ammonia from density functional theory. Chem. Commun.. 54, 10431-10434.

Werle, C., Dohm S., Bailly C., Karmazin L., Ricard L., Sieffert N., et al. (2017). Trans-cis C-Pd-C rearrangement in hemichelates.. Dalt. Trans.. 46, 8125–8137.

Hamdaoui, M., Ney M., Sarda V., Karmazin L., Bailly C., Sieffert N., et al. (2016). Evidence of a Donor-Acceptor (Ir-H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate.. Organometallics. 35, 2207–2223.

Brites, V., Cimas A., Spezia R., Sieffert N., Lisy J. M., & Gaigeot M-P.. (2015). Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.. J. Chem. Theory Comput.. 11, 871–883.

Sieffert, N., Kendrick T., Tiana D., & Morrison C. A. (2015). First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3).. Dalt. Trans.. 44, 4259–4270.

Sieffert, N., & Wipff G. (2015). Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations.. Dalt. Trans.. 44, 2623–2638.

Sieffert, N., Boisson J., & Py S. (2015). Enantioselective Arylation of N-Tosylimines by Phenylboronic Acid Catalysed by a Rhodium/Diene Complex: Reaction Mechanism from Density Functional Theory.. Chem. Eur. J.. 21, 9753–9768.

Sieffert, N., Reocreux R., Lorusso P., Cole-Hamilton D. J., & Buehl M.. (2014). On the Importance of Decarbonylation as a Side-Reaction in the Ruthenium-Catalysed Dehydrogenation of Alcohols: A Combined Experimental and Density Functional Study.. Chem. - A Eur. J.. 20, 4141–4155.

Buhl, M., Sieffert N., & Wipff G. (2014). Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations.. Dalt. Trans.. 43, 11129–11137.

Brites, V., Nicely A. L., Sieffert N., Gaigeot M.-P.., & Lisy J. M. (2014). High energy conformers of M+(APE)(H2O)0-1Ar0-1 clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy.. Phys. Chem. Chem. Phys.. 16, 13086–13095.

Sieffert, N., Buhl M., Gaigeot M-P., & Morrison C. A. (2013). Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations.. J. Chem. Theory Comput.. 9, 106–118.

Buhl, M., Sieffert N., Partouche A., Chaumont A., & Wipff G. (2012). Speciation of La(III) Chloride Complexes in Water and Acetonitrile: A Density Functional Study.. Inorg. Chem.. 51, 13396–13407.

Buhl, M., Sieffert N., Chaumont A., & Wipff G. (2012). Water versus Acetonitrile Coordination to Uranyl. Effect of Chloride Ligands.. Inorg. Chem.. 51, 1943–1952.

Buhl, M., Sieffert N., Chaumont A., & Wipff G. (2011). Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution.. Inorg. Chem.. 50, 299–308.

Waddell, P. G., Slawin A. M. Z., Sieffert N., Buehl M., & J Woollins D.. (2010). The Preparation and Structure of [Pt(S2N2)\P(OR)nR'3-n\}2] and [Pt(SeSN2)-\P(OMe)nPh3-n\}2] (n = 0-3).}. Eur. J. Inorg. Chem.. 3185–3194.

Sieffert, N., & Buehl M.. (2010). Hydrogen Generation from Alcohols Catalyzed by Ruthenium-Triphenylphosphine Complexes: Multiple Reaction Pathways.. J. Am. Chem. Soc.. 132, 8056–8070.

Sieffert, N., Chaumont A., & Wipff G. (2009). Importance of the Liquid-Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene.. J. Phys. Chem. C. 113, 10610–10622.

Sieffert, N., & Buhl M.. (2009). Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study.. Inorg. Chem.. 48, 4622–4624.

Buehl, M., Sieffert N., & Wipff G. (2009). Density functional study of aqueous uranyl(VI) fluoride complexes.. Chem. Phys. Lett.. 467, 287–293.

Buhl, M., Schreckenbach G., Sieffert N., & Wipff G. (2009). Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study.. Inorg. Chem.. 48, 9977–9979.

Sieffert, N., & Wipff G. (2008). Ordering of Imidazolium-Based Ionic Liquids at the $\alpha$-Quartz(001) Surface: A Molecular Dynamics Study.. J. Phys. Chem. C. 112, 19590–19603.

Sieffert, N., & Wipff G. (2008). On the Importance of the Aqueous Interface in the Multiphasic Rhodium Catalyzed Hydroformylation of Propene: a Molecular Dynamics Study.. J. Phys. Chem. C. 112, 14891–14901.

Sieffert, N., & Wipff G. (2008). Adsorption at the Liquid-Liquid Interface in the Biphasic Rhodium-Catalyzed Hydroformylation of 1-Hexene in Ionic Liquids: A Molecular Dynamics Study.. J. Phys. Chem. C. 112, 6450–6461.

Buehl, M., Sieffert N., Golubnychiy V., & Wipff G. (2008). Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution.. J. Phys. Chem. A. 112, 2428–2436.

Sieffert, N., & Wipff G. (2007). The effect of a solvent modifier in the cesium extraction by a calix[4]arene: a molecular dynamics study of the oil phase and the oil-water interface.. Phys. Chem. Chem. Phys.. 9, 3763–3775.

Sieffert, N., & Wipff G. (2007). Solvation of Sodium Chloride in the 1-Butyl-3-methyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid: A Molecular Dynamics Study.. J. Phys. Chem. B. 111, 7253–7266.

Sieffert, N., & Wipff G. (2007). Importance of interfacial adsorption in the biphasic hydroformylation of higher olefins promoted by cyclodextrins: a molecular dynamics study at the decene/water interface.. Chem. - A Eur. J.. 13, 1978–1990, S1978/1–S1978/23.

Sieffert, N., & Wipff G. (2007). Rhodium-Catalyzed Hydroformylation of 1-Hexene in an Ionic Liquid: A Molecular Dynamics Study of the Hexene/[BMI][PF6] Interface.. J. Phys. Chem. B. 111, 4951–4962.

Varnek, A., Fourches D., Sieffert N., Solov'ev V. P., Hill C., & Lecomte M. (2007). QSPR modeling of the AmIII/EuIII separation factor: how far can we predict?.. Solvent Extr. Ion Exch.. 25, 1–26.

Sieffert, N., & Wipff G. (2006). Comparing an Ionic Liquid to a Molecular Solvent in the Cesium Cation Extraction by a Calixarene: A Molecular Dynamics Study of the Aqueous Interfaces.. J. Phys. Chem. B. 110, 19497–19506.

Sieffert, N., & Wipff G. (2006). The [BMI][Tf2N] Ionic Liquid/Water Binary System: A Molecular Dynamics Study of Phase Separation and of the Liquid-Liquid Interface.. J. Phys. Chem. B. 110, 13076–13085.

Sieffert, N., & Wipff G. (2006). Adsorption at the Liquid-Liquid Interface in the Biphasic Rhodium Catalyzed Hydroformylation of Olefins Promoted by Cyclodextrins: A Molecular Dynamics Study.. J. Phys. Chem. B. 110, 4125–4134.

Sieffert, N., & Wipff G. (2006). Alkali Cation Extraction by Calix[4]crown-6 to Room-Temperature Ionic Liquids. The Effect of Solvent Anion and Humidity Investigated by Molecular Dynamics Simulations.. J. Phys. Chem. A. 110, 1106–1117.

Scientific career

2018 Qualification aux fonctions de Professeur des Universités
2013 Habilitation à Diriger des Recherches
From 2010 Maître de conférences (Lecturer)
2008-2010 Post-Doc University of St Andrews, Scotland, United Kingdom (Pr. M. Bühl)
2007-2008 ATER University of Strasbourg, France.
2004-2007 PhD thesis University of Strasbourg, France. (supervisor: Pr. G. Wipff)

Scientific periods abroad & invitations

2018 University of St Andrews (UK). Pr. M. Bühl – funded by HPC-Europa3 (4 weeks)
2019 University of St Andrews (UK). Pr. M. Bühl – funded by HPC-Europa3 (5 weeks)
2016 LCSOM. Institut de Chimie. University of Strasbourg (France). Dr. J.-P. Djukic. (3 months)
2014 Mulliken Center for Theoretical Chemistry. University of Bonn (Germany). Pr. B. Kirchner.
2012 University of Rome (Italy). Pr. L. Guidoni - funded by HPC-Europa2 (2 weeks)
2012 University of Edinburgh (UK). Dr. C. A. Morrison – funded by HPC-Europa2 (5 weeks)
2011 University of St Andrews (UK). Pr. M. Bühl – funded by HPC-Europa2 (6 weeks)
2008 University of St Andrews (UK). Pr. M. Bühl – Post doc (2 years)
2007 MPI für Kohlenforschung (Germany). Pr. M. Bühl – funded by EGIDE/Procope (2 weeks)

Awards and funding

2012 Campagne "Grands Challenges Scientifiques 2012" GENCI/IDRIS
2012 PRACE - Collaboration with Prof. Michael Bühl, University of St. Andrews. Scotland, UK.
2007 PhD Award from "la Société des Amis des Universités de l’Académie de Strasbourg".

CONTACT

Bâtiment : Chimie C

Bureau : 213

0476635857

Nicolas.Sieffert@univ-grenoble-alpes.fr

Site web :

Département de chimie moléculaire

Formulaire de recherche

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