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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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