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Concept

Isochoric process

Related publications (26)

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

Jiri Vanicek, Marcin Rafal Buchowiecki

A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate constant, thermodyna ...

American Institute of Physics2010

The Choice of Polar Stationary Phases for Gas-Liquid Chromatography by Statistical Analysis of Retention Data

Stephan Morgenthaler

We have studied the retention indices of 127 volatile substances on a C-78-paraffin and on its seven nearly isochor and isomorphous polar derivatives over a temperature range of 90-210 A degrees C. The retention index of a substance on the C-78 paraffin ha ...

Springer Verlag2009

Path integral evaluation of equilibrium isotope effects

Jiri Vanicek, Tomas Zimmermann

A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic approximation for vibratio ...

2009

Effect of interatomic potential on the behavior of dislocation-defect interaction simulation in α-Fe

Robin Schäublin, Seyed Masood Hafez Haghighat

Molecular dynamics simulation is one of the most useful methods to model defect generation and subsequent change in mechanical properties in material that will suffer irradiation in the future fusion reactors. This work is aimed at showing the influence of ...

2008

Self-interaction corrected density functional theory for the study of intramolecular electron transfer dynamics in radical carbocations

Ivano Tavernelli

We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...

2007

Diabatic free energy curves and coordination fluctuations for the aqueous Ag(+)Ag(2+) redox couple: A biased Born-Oppenheimer molecular dynamics investigation

Ivano Tavernelli

Biased Born-Oppenheimer molecular dynamics simulations are performed to compute redox potential and free energy curves for the redox half reaction Ag(+)-->Ag(2+)+e(-) in aqueous solution. The potential energy surfaces of reactant and product state are line ...

2006