| Year |
Citation |
Score |
| 2018 |
Sieffert N, Thakkar A, Bühl M. Modelling uranyl chemistry in liquid ammonia from density functional theory. Chemical Communications (Cambridge, England). PMID 30159574 DOI: 10.1039/C8Cc05382K |
0.402 |
|
| 2018 |
Sieffert N. Molecular motions in a fluxional (η-indenyl)tricarbonylchromium hemichelate: a density functional theory molecular dynamics study. Dalton Transactions (Cambridge, England : 2003). PMID 29944149 DOI: 10.1039/C8Dt01779D |
0.339 |
|
| 2016 |
Hamdaoui M, Ney M, Sarda V, Karmazin L, Bailly C, Sieffert N, Dohm S, Hansen A, Grimme S, Djukic JP. Evidence of a Donor-Acceptor (Ir-H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate Organometallics. 35: 2207-2223. DOI: 10.1021/Acs.Organomet.6B00248 |
0.408 |
|
| 2015 |
Brites V, Cimas A, Spezia R, Sieffert N, Lisy JM, Gaigeot MP. Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species. Journal of Chemical Theory and Computation. 11: 871-83. PMID 26579741 DOI: 10.1021/Ct5008197 |
0.314 |
|
| 2015 |
Sieffert N, Boisson J, Py S. Enantioselective Arylation of N-Tosylimines by Phenylboronic Acid Catalysed by a Rhodium/Diene Complex: Reaction Mechanism from Density Functional Theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 9753-68. PMID 26032123 DOI: 10.1002/Chem.201500587 |
0.367 |
|
| 2015 |
Sieffert N, Kendrick T, Tiana D, Morrison CA. First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3). Dalton Transactions (Cambridge, England : 2003). 44: 4259-70. PMID 25630667 DOI: 10.1039/C4Dt02475C |
0.365 |
|
| 2015 |
Sieffert N, Wipff G. Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations. Dalton Transactions (Cambridge, England : 2003). 44: 2623-38. PMID 25412447 DOI: 10.1039/C4Dt02443E |
0.692 |
|
| 2014 |
Brites V, Nicely AL, Sieffert N, Gaigeot MP, Lisy JM. High energy conformers of M(+)(APE)(H2O)(0-1)Ar(0-1) clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy. Physical Chemistry Chemical Physics : Pccp. 16: 13086-95. PMID 24852822 DOI: 10.1039/C4Cp01275E |
0.374 |
|
| 2014 |
Sieffert N, Réocreux R, Lorusso P, Cole-Hamilton DJ, Bühl M. On the importance of decarbonylation as a side-reaction in the ruthenium-catalysed dehydrogenation of alcohols: a combined experimental and density functional study. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 4141-55. PMID 24596319 DOI: 10.1002/Chem.201303722 |
0.346 |
|
| 2014 |
Bühl M, Sieffert N, Wipff G. Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations. Dalton Transactions (Cambridge, England : 2003). 43: 11129-37. PMID 24310370 DOI: 10.1039/C3Dt52413B |
0.688 |
|
| 2013 |
Sieffert N, Bühl M, Gaigeot MP, Morrison CA. Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 9: 106-18. PMID 26589014 DOI: 10.1021/Ct300784X |
0.457 |
|
| 2012 |
Bühl M, Sieffert N, Partouche A, Chaumont A, Wipff G. Speciation of La(III) chloride complexes in water and acetonitrile: a density functional study. Inorganic Chemistry. 51: 13396-407. PMID 23181554 DOI: 10.1021/Ic302255A |
0.753 |
|
| 2012 |
Bühl M, Sieffert N, Chaumont A, Wipff G. Water versus acetonitrile coordination to uranyl. Effect of chloride ligands. Inorganic Chemistry. 51: 1943-52. PMID 22233256 DOI: 10.1021/Ic202270U |
0.75 |
|
| 2011 |
Bühl M, Sieffert N, Chaumont A, Wipff G. Water versus acetonitrile coordination to uranyl. Density functional study of cooperative polarization effects in solution. Inorganic Chemistry. 50: 299-308. PMID 21126026 DOI: 10.1021/Ic101950D |
0.747 |
|
| 2010 |
Sieffert N, Bühl M. Hydrogen generation from alcohols catalyzed by ruthenium-triphenylphosphine complexes: multiple reaction pathways. Journal of the American Chemical Society. 132: 8056-70. PMID 20481632 DOI: 10.1021/Ja101044C |
0.358 |
|
| 2010 |
Waddell PG, Slawin AMZ, Sieffert N, Bühl M, Woollins JD. The Preparation and Structure of [Pt(S2N2){P(OR)nR′3-n}2] and [Pt(SeSN2){P(OMe)nPh3-n}2] (n = 0-3) European Journal of Inorganic Chemistry. 2010: 3185-3194. DOI: 10.1002/Ejic.201000329 |
0.354 |
|
| 2009 |
Bühl M, Schreckenbach G, Sieffert N, Wipff G. Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study. Inorganic Chemistry. 48: 9977-9. PMID 19780567 DOI: 10.1021/Ic901298Q |
0.67 |
|
| 2009 |
Sieffert N, Bühl M. Noncovalent interactions in a transition-metal triphenylphosphine complex: a density functional case study. Inorganic Chemistry. 48: 4622-4. PMID 19382761 DOI: 10.1021/Ic900347E |
0.339 |
|
| 2009 |
Sieffert N, Chaumont A, Wipff G. Importance of the Liquid−Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene The Journal of Physical Chemistry C. 113: 10610-10622. DOI: 10.1021/Jp900789V |
0.725 |
|
| 2009 |
Bühl M, Sieffert N, Wipff G. Density functional study of aqueous uranyl(VI) fluoride complexes Chemical Physics Letters. 467: 287-293. DOI: 10.1016/J.Cplett.2008.11.015 |
0.639 |
|
| 2008 |
Bühl M, Sieffert N, Golubnychiy V, Wipff G. Density functional theory study of uranium(VI) aquo chloro complexes in aqueous solution. The Journal of Physical Chemistry. A. 112: 2428-36. PMID 18269268 DOI: 10.1021/Jp710093W |
0.675 |
|
| 2008 |
Sieffert N, Wipff G. Ordering of Imidazolium-Based Ionic Liquids at the α-Quartz(001) Surface: A Molecular Dynamics Study The Journal of Physical Chemistry C. 112: 19590-19603. DOI: 10.1021/Jp806882E |
0.588 |
|
| 2008 |
Sieffert N, Wipff G. On the Importance of the Aqueous Interface in the Multiphasic Rhodium Catalyzed Hydroformylation of Propene: a Molecular Dynamics Study The Journal of Physical Chemistry C. 112: 14891-14901. DOI: 10.1021/Jp803546E |
0.683 |
|
| 2008 |
Sieffert N, Wipff G. Adsorption at the Liquid−Liquid Interface in the Biphasic Rhodium-Catalyzed Hydroformylation of 1-Hexene in Ionic Liquids: A Molecular Dynamics Study The Journal of Physical Chemistry C. 112: 6450-6461. DOI: 10.1021/Jp800150K |
0.63 |
|
| 2007 |
Sieffert N, Wipff G. 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. Physical Chemistry Chemical Physics : Pccp. 9: 3763-75. PMID 17622411 DOI: 10.1039/B704395C |
0.683 |
|
| 2007 |
Sieffert N, Wipff G. Solvation of sodium chloride in the 1-butyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide ionic liquid: a molecular dynamics study. The Journal of Physical Chemistry. B. 111: 7253-66. PMID 17550283 DOI: 10.1021/Jp071347S |
0.629 |
|
| 2007 |
Sieffert N, Wipff G. Rhodium-catalyzed hydroformylation of 1-hexene in an ionic liquid: a molecular dynamics study of the hexene/[BMI][PF6] interface. The Journal of Physical Chemistry. B. 111: 4951-62. PMID 17388454 DOI: 10.1021/Jp0677952 |
0.655 |
|
| 2007 |
Sieffert N, Wipff G. Importance of interfacial adsorption in the biphasic hydroformylation of higher olefins promoted by cyclodextrins: a molecular dynamics study at the decene/water interface. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 1978-90. PMID 17143921 DOI: 10.1002/Chem.200601150 |
0.662 |
|
| 2007 |
Sieffert N, Wipff G. The [BMI][Tf2N] ionic liquid/water binary system: a molecular dynamics study of phase separation and of the liquid-liquid interface. The Journal of Physical Chemistry. B. 110: 13076-85. PMID 16805617 DOI: 10.1021/JP061849Q |
0.618 |
|
| 2007 |
Sieffert N, Wipff G. Adsorption at the liquid-liquid interface in the biphasic rhodium catalyzed hydroformylation of olefins promoted by cyclodextrins: a molecular dynamics study. The Journal of Physical Chemistry. B. 110: 4125-34. PMID 16509706 DOI: 10.1021/JP057023Q |
0.555 |
|
| 2007 |
Sieffert N, Wipff G. 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. The Journal of Physical Chemistry. A. 110: 1106-17. PMID 16420015 DOI: 10.1021/Jp054990S |
0.675 |
|
| 2007 |
Varnek A, Fourches D, Sieffert N, Solov'ev VP, Hill C, Lecomte M. QSPR Modeling of the AmIII/EuIIISeparation Factor: How Far Can we Predict ? Solvent Extraction and Ion Exchange. 25: 1-26. DOI: 10.1080/07366290601067481 |
0.33 |
|
| 2006 |
Sieffert N, Wipff G. Comparing an ionic liquid to a molecular solvent in the cesium cation extraction by a calixarene: a molecular dynamics study of the aqueous interfaces. The Journal of Physical Chemistry. B. 110: 19497-506. PMID 17004811 DOI: 10.1021/Jp063045G |
0.655 |
|
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