The Center for Computation and Theory of Soft Material

Fingerprint The fingerprint is based on mining the text of the scientific documents related to the associated persons. Based on that an index of weighted terms is created, which defines the key subjects of research unit

Molecular dynamics Chemical Compounds
Water Chemical Compounds
Polyelectrolytes Chemical Compounds
Ions Chemical Compounds
Ionic Liquids Chemical Compounds
molecular dynamics Physics & Astronomy
Computer simulation Chemical Compounds
simulation Physics & Astronomy

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Profiles

No photo of Baofu Qiao

Baofu Qiao

Person: Academic

20042019

Research Output 2004 2019

Ion association with tetra-n-alkylammonium cations stabilizes higher-oxidation-state neptunium dioxocations

Estes, S. L., Qiao, B. & Jin, G. B., Dec 1 2019, In : Nature communications. 10, 1, 59.

Research output: Contribution to journal › Article

Open Access
Neptunium
neptunium
Cations
Association reactions
Ions
1 Citation (Scopus)

All-Atom Molecular Dynamics Study of Water-Dodecane Interface in the Presence of Octanol

Qiao, B. & Jiang, W., Jan 11 2018, In : Journal of Physical Chemistry C. 122, 1, p. 687-693 7 p.

Research output: Contribution to journal › Article

Octanols
Molecular dynamics
molecular dynamics
Atoms
Water
1 Citation (Scopus)

Comparative CHARMM and AMOEBA Simulations of Lanthanide Hydration Energetics and Experimental Aqueous-Solution Structures

Qiao, B., Skanthakumar, S. & Soderholm, L., Mar 13 2018, In : Journal of Chemical Theory and Computation. 14, 3, p. 1781-1790 10 p.

Research output: Contribution to journal › Article

Lanthanoid Series Elements
Rare earth elements
Hydration
hydration
aqueous solutions