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On the physical origin of the cation-anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges
On the physical origin of the cation-anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges
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On the physical origin of the cation-anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges

Lehmann, Sebastian B C ; Roatsch, Martin ; Schöppke, Matthias ; Kirchner, Barbara

Physical chemistry chemical physics : PCCP, 2010-07, Vol.12 (27), p.7473-7486 [Periódico revisado por pares]

England

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12
Depolarization of water in protic ionic liquids
Depolarization of water in protic ionic liquids
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Depolarization of water in protic ionic liquids

ZAHN, Stefan ; WENDLER, Katharina ; DELLE SITE, Luigi ; KIRCHNER, Barbara

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (33), p.15083-15093 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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13
Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals
Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals
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Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

Kossmann, Simone ; Kirchner, Barbara ; Neese, Frank

Molecular physics, 2007-08, Vol.105 (15-16), p.2049-2071 [Periódico revisado por pares]

Taylor & Francis Group

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14
Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
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Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

Wendler, Katharina ; Brehm, Martin ; Malberg, Friedrich ; Kirchner, Barbara ; Delle Site, Luigi

Journal of chemical theory and computation, 2012-05, Vol.8 (5), p.1570-1579 [Periódico revisado por pares]

United States: American Chemical Society

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15
Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate
Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate
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Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate

Pensado, Alfonso S. ; Brehm, Martin ; Thar, Jens ; Seitsonen, Ari P. ; Kirchner, Barbara

Chemphyschem, 2012-05, Vol.13 (7), p.1845-1853 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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16
The bulk and the gas phase of 1-ethyl-3-methylimidazolium ethylsulfate: dispersion interaction makes the difference
The bulk and the gas phase of 1-ethyl-3-methylimidazolium ethylsulfate: dispersion interaction makes the difference
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The bulk and the gas phase of 1-ethyl-3-methylimidazolium ethylsulfate: dispersion interaction makes the difference

MALBERG, Friedrich ; PENSADO, Alfonso S ; KIRCHNER, Barbara

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (35), p.12079-12082 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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17
Cooperativity in ionic liquids
Cooperativity in ionic liquids
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Cooperativity in ionic liquids

Koßmann, Simone ; Thar, Jens ; Kirchner, Barbara ; Hunt, Patricia A. ; Welton, Tom

The Journal of chemical physics, 2006-05, Vol.124 (17), p.174506-174506-12 [Periódico revisado por pares]

United States: American Institute of Physics

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18
The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters
The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters
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The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters

Kirchner, Barbara ; Reiher, Markus

Journal of the American Chemical Society, 2002-05, Vol.124 (21), p.6206-6215 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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19
Relativistic all-electron molecular dynamics simulations
Relativistic all-electron molecular dynamics simulations
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Relativistic all-electron molecular dynamics simulations

Thar, Jens ; Kirchner, Barbara

The Journal of chemical physics, 2009-03, Vol.130 (12), p.124103-124103-12 [Periódico revisado por pares]

United States: American Institute of Physics

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20
Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture
Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture
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Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture

Kirchner, Barbara ; Hutter, Jürg

The Journal of chemical physics, 2004-09, Vol.121 (11), p.5133-5142 [Periódico revisado por pares]

United States

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