N. Sieffert

发表

Noncovalent interactions in a transition-metal triphenylphosphine complex: a density functional case study.

M. Bühl, N. Sieffert, 2009, Inorganic chemistry.

Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations.

G. Wipff, N. Sieffert, 2015, Dalton transactions.

Water versus acetonitrile coordination to uranyl. Density functional study of cooperative polarization effects in solution.

M. Bühl, G. Wipff, A. Chaumont, 2011, Inorganic chemistry.

Modelling uranyl chemistry in liquid ammonia from density functional theory.

Amol Thakkar, M. Bühl, N. Sieffert, 2018, Chemical communications.

High energy conformers of M(+)(APE)(H2O)(0-1)Ar(0-1) clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy.

J. Lisy, M. Gaigeot, V. Brites, 2014, Physical chemistry chemical physics : PCCP.

Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species.

J. Lisy, A. Cimas, R. Spezia, 2015, Journal of chemical theory and computation.

Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations.

M. Bühl, G. Wipff, N. Sieffert, 2014, Dalton transactions.

On the importance of decarbonylation as a side-reaction in the ruthenium-catalysed dehydrogenation of alcohols: a combined experimental and density functional study.

M. Bühl, D. Cole-Hamilton, N. Sieffert, 2014, Chemistry.

trans-cis C-Pd-C rearrangement in hemichelates.

Andreas Hansen, S. Grimme, J. Djukic, 2017, Dalton transactions.

Evidence of a Donor–Acceptor (Ir–H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate

Andreas Hansen, S. Grimme, J. Djukic, 2016 .

The Preparation and Structure of [Pt(S2N2){P(OR)nR′3–n}2] and [Pt(SeSN2){P(OMe)nPh3–n}2] (n = 0–3)

A. Slawin, M. Bühl, P. Waddell, 2010 .

Hydrogen generation from alcohols catalyzed by ruthenium-triphenylphosphine complexes: multiple reaction pathways.

M. Bühl, N. Sieffert, 2010, Journal of the American Chemical Society.

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

M. Bühl, D. Cole-Hamilton, Shahbaz Ahmad, 2020 .

Enantioselective Arylation of N-Tosylimines by Phenylboronic Acid Catalysed by a Rhodium/Diene Complex: Reaction Mechanism from Density Functional Theory.

S. Py, N. Sieffert, Julien Boisson, 2015, Chemistry.

Adsorption at the liquid-liquid interface in the biphasic rhodium catalyzed hydroformylation of olefins promoted by cyclodextrins: a molecular dynamics study.

G. Wipff, N. Sieffert, 2006, The journal of physical chemistry. B.

Importance of the Liquid−Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene

G. Wipff, A. Chaumont, N. Sieffert, 2009 .

Importance of interfacial adsorption in the biphasic hydroformylation of higher olefins promoted by cyclodextrins: a molecular dynamics study at the decene/water interface.

G. Wipff, N. Sieffert, 2007, Chemistry.

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.

G. Wipff, N. Sieffert, 2007, Physical chemistry chemical physics : PCCP.

Comparing an ionic liquid to a molecular solvent in the cesium cation extraction by a calixarene: a molecular dynamics study of the aqueous interfaces.

G. Wipff, N. Sieffert, 2006, The journal of physical chemistry. B.

On the Importance of the Aqueous Interface in the Multiphasic Rhodium Catalyzed Hydroformylation of Propene: a Molecular Dynamics Study

G. Wipff, N. Sieffert, 2008 .

Adsorption at the Liquid−Liquid Interface in the Biphasic Rhodium-Catalyzed Hydroformylation of 1-Hexene in Ionic Liquids: A Molecular Dynamics Study

G. Wipff, N. Sieffert, 2008 .

Water versus acetonitrile coordination to uranyl. Effect of chloride ligands.

M. Bühl, G. Wipff, A. Chaumont, 2012, Inorganic chemistry.

Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study.

G. Schreckenbach, M. Bühl, G. Wipff, 2009, Inorganic chemistry.

Density functional theory study of uranium(VI) aquo chloro complexes in aqueous solution.

M. Bühl, V. Golubnychiy, G. Wipff, 2008, The journal of physical chemistry. A.

First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3).

C. Morrison, D. Tiana, N. Sieffert, 2015, Dalton transactions.

Speciation of La(III) chloride complexes in water and acetonitrile: a density functional study.

M. Bühl, G. Wipff, A. Chaumont, 2012, Inorganic chemistry.

Molecular motions in a fluxional (η6-indenyl)tricarbonylchromium hemichelate: a density functional theory molecular dynamics study.

N. Sieffert, 2018, Dalton transactions.

Density functional study of aqueous uranyl(VI) fluoride complexes

M. Bühl, G. Wipff, N. Sieffert, 2009 .

The [BMI][Tf2N] ionic liquid/water binary system: a molecular dynamics study of phase separation and of the liquid-liquid interface.

G. Wipff, N. Sieffert, 2006, The journal of physical chemistry. B.

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations.

C. Morrison, M. Bühl, M. Gaigeot, 2013, Journal of chemical theory and computation.

Ordering of Imidazolium-Based Ionic Liquids at the α-Quartz(001) Surface: A Molecular Dynamics Study

G. Wipff, N. Sieffert, 2008 .

Rhodium-catalyzed hydroformylation of 1-hexene in an ionic liquid: a molecular dynamics study of the hexene/[BMI][PF6] interface.

G. Wipff, N. Sieffert, 2007, The journal of physical chemistry. B.

trans-cis C-Pd-C rearrangement in hemichelates.

S. Grimme, J. Djukic, C. Werlé, 2017, Dalton transactions.

Solvation of sodium chloride in the 1-butyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide ionic liquid: a molecular dynamics study.

G. Wipff, N. Sieffert, 2007, The journal of physical chemistry. B.

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.

G. Wipff, N. Sieffert, 2006, The journal of physical chemistry. A.