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Physical Chemistry Chemical Physics : PCCP
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March 10, 2023
A force field for bio-polymers in ionic liquids (BILFF) - part 2: cellulose in [EMIm][OAc]/water mixtures
Eliane Roos, Daniel Sebastiani, Martin Brehm
Molecules (Basel, Switzerland)
|
November 25, 2023
BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids
Eliane Roos, Daniel Sebastiani, Martin Brehm
The Journal of Physical Chemistry. B
|
August 9, 2014
Local microphase separation of a binary liquid under nanoscale confinement
Xiang-Yang Guo, Tobias Watermann, Daniel Sebastiani
Magnetic Resonance in Chemistry : MRC
|
November 25, 2010
NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water
Douglas R Banyai, Tatiana Murakhtina, Daniel Sebastiani
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
May 4, 2006
Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations
Tatiana Murakhtina, Luigi Delle Site, Daniel Sebastiani
The Journal of Chemical Physics
|
September 14, 2013
Electronic density response to molecular geometric changes from explicit electronic susceptibility calculations
Arvid Conrad Ihrig, Arne Scherrer, Daniel Sebastiani
The Journal of Chemical Physics
|
December 14, 2011
Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups
Arvid Conrad Ihrig, Christoph Schiffmann, Daniel Sebastiani
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 29, 2021
On the Structure of Sulfur/1,3-Diisopropenylbenzene Co-Polymer Cathodes for Li-S Batteries: Insights from Density-Functional Theory Calculations
Rana Kiani, Daniel Sebastiani, Pouya Partovi-Azar
The Journal of Chemical Physics
|
May 3, 2020
Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH<sub>2</sub>PO<sub>4</sub> at the micrometer and microsecond scale
Christian Dreßler, Gabriel Kabbe, Martin Brehm, et al.
The Journal of Chemical Physics
|
April 17, 2016
Generalization of the electronic susceptibility for arbitrary molecular geometries
Arne Scherrer, Christian Dreßler, Paul Ahlert, et al.
Page
of 11
Search research articles
Search
Showing results (31-40 of 105) with videos related to
Sort By:
Page
of 11
Physical Chemistry Chemical Physics : PCCP
|
March 10, 2023
A force field for bio-polymers in ionic liquids (BILFF) - part 2: cellulose in [EMIm][OAc]/water mixtures
Eliane Roos, Daniel Sebastiani, Martin Brehm
Molecules (Basel, Switzerland)
|
November 25, 2023
BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids
Eliane Roos, Daniel Sebastiani, Martin Brehm
The Journal of Physical Chemistry. B
|
August 9, 2014
Local microphase separation of a binary liquid under nanoscale confinement
Xiang-Yang Guo, Tobias Watermann, Daniel Sebastiani
Magnetic Resonance in Chemistry : MRC
|
November 25, 2010
NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water
Douglas R Banyai, Tatiana Murakhtina, Daniel Sebastiani
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
May 4, 2006
Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations
Tatiana Murakhtina, Luigi Delle Site, Daniel Sebastiani
The Journal of Chemical Physics
|
September 14, 2013
Electronic density response to molecular geometric changes from explicit electronic susceptibility calculations
Arvid Conrad Ihrig, Arne Scherrer, Daniel Sebastiani
The Journal of Chemical Physics
|
December 14, 2011
Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups
Arvid Conrad Ihrig, Christoph Schiffmann, Daniel Sebastiani
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 29, 2021
On the Structure of Sulfur/1,3-Diisopropenylbenzene Co-Polymer Cathodes for Li-S Batteries: Insights from Density-Functional Theory Calculations
Rana Kiani, Daniel Sebastiani, Pouya Partovi-Azar
The Journal of Chemical Physics
|
May 3, 2020
Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH<sub>2</sub>PO<sub>4</sub> at the micrometer and microsecond scale
Christian Dreßler, Gabriel Kabbe, Martin Brehm, et al.
The Journal of Chemical Physics
|
April 17, 2016
Generalization of the electronic susceptibility for arbitrary molecular geometries
Arne Scherrer, Christian Dreßler, Paul Ahlert, et al.
Page
of 11