Liquid water from first principles: Investigation of different sampling approaches

Article Abstract:

A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to investigate the reproducibility of different sampling approaches. The computational benefits of CPMD sampling over Born-Oppenheimer sampling for structural and thermodynamic properties are appreciable for liquid water and arise from the substantial reduction time per step.

Water chemistry

---

Ab initio molecular dynamics simulation of the aqueous Ru(super 2+)/Ru(super 3+) redox reaction: The Marcus perspective

Article Abstract:

The aqueous Ru(super 2+) reversibly transformed to Ru(super 3+) under the control of the classical solvent electrostatic potential as order parameter using a constrained ab initio Molecular Dynamics (MD) scheme is demonstrated. The activation energy and reaction entropy computed under these conditions are discussed and analyzed from the Marcus perspective.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Ruthenium, Oxidation-reduction reaction, Oxidation-reduction reactions, Chemical properties

---

Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil

Article Abstract:

In Ab initio molecular dynamics method, the nuclear gradients obtained form a continuously updated electronic structural computation is directly applied as mechanical forces. By avoiding construction and parametrization of models, electronic structure calculation and finite temperature statistical mechanics are unified at a fundamental level.

Usage, Observations, Infrared spectroscopy, Aqueous solution reactions

Similar abstracts:

• Abstracts: Simulated reversible aggregation processes for different interparticle potentials: the cluster aging phenomenon
• Abstracts: Simulating vibrational energy flow in proteins: relaxation rate and mechanism for heme cooling in cytochrome c
• Abstracts: Luminescence spectroscopy and near-infrared to visible upconversion of nanocrystalline GD3Ga5O12:Er(super 3+)
• Abstracts: Loading polyelectrolytes onto porous microspheres: Impact of molecular and electrochemical parameters
• Abstracts: Molecular orbital calculations on the protonation of hydrogen-bonded formamide chains. Implications for peptides

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.