ab initio simulations of sulfuric acid solutions

An Ab Initio Modeling Study on a Modeled Hydrated Polymer.
Binary nucleation of sulfuric acid-water: Monte Carlo simulation.

The coordination (hydration) of rare earth ions in aqueous chloride.

List of Publications - IFM.

Jul 21, 2009. Here we report ab initio density functional theory calculations of such unzipping process.. Computer Simulation; Furans/chemistry*; Models, Chemical; Nanotubes. Quantum Theory; Solutions; Sulfuric Acids/chemistry.
Publications of the National Bureau of Standards. catalog - Google Books Result.
Nonequilibrium formulation of infrared frequencies and intensities in.
Jul 21, 2009. Here we report ab initio density functional theory calculations of such unzipping process.. Computer Simulation; Furans/chemistry*; Models, Chemical; Nanotubes. Quantum Theory; Solutions; Sulfuric Acids/chemistry.
Recently, we were able to develop an algorithm that combines ab initio electronic structure. by simulations of the photochemical reactions in the rare-gas environments.. of HNO3 and with NO2 at Surfaces with N2O4 in Solution," M.A. Kamboures. "Photodissociation Yields for Vibrationally Excited States of Sulfuric Acid.
Calculation of the aqueous solvation free energy of the proton.
Mechanism of carbon nanotubes unzipping into graphene ribbons.

ab initio simulations of sulfuric acid solutions

Student Posters (General) - 214th ECS Meeting/PRiME 2008: ECS. - Google Books Result.

ab initio simulations of sulfuric acid solutions

Balbuena Research Group | Publications.
EMSL: Contacts: Shawn Kathmann, Ph.D.

Theoretical Molecular Science Laboratory.

. anion adsorption at well-defined surfaces: Pd(111) in sulfuric acid solution” Phil. ... Y. Wang and P. B. Balbuena, "Ab initio Molecular Dynamics Simulations of.
The OH Stretching Frequency in LiClO4·3H2O(s) from ab initio and Model Potential. Theoretical Simulation of OH and OD Stretching Bands of Isotopically Diluted HDO. Bands of Isotopically Diluted HDO Molecules in Lithium Formate Solution .. An investigation of H-atom positions in sulfuric acid crystal structures.
Apr 13, 2010. Finally, the MgCl2 concentration effect on a fatty acid coated aqueous ... MD simulations of the interfacial region of MgCl2 solutions were carried .. Ab initio calculations on ion-water clusters suggested that an OH oscillator ... Surfactant control of gas transport and reactions at the surface of sulfuric acid.