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Density functional based reactivity parameters: thermodynamic or kinetic concepts?
(ELSEVIER SCIENCE BV, 2010)
Ab Initio Analysis of Monomers and Dimers of Trialkylphosphine Oxides: Structural and Thermodynamic Stability
(JOHN WILEY & SONS INC, 2009)
Structural and thermodynamic stabilities of monomers and dimers of trialkylphosphine oxides (TRPO) were Studied using quantum chemistry calculations. Density functional theory calculations were carried Out and the structures ...
The gauged Thirring model in thermodynamic equilibrium
(2019-10-01)
We study the gauged Thirring model (also known as Kondo model) in thermodynamic equilibrium using the Matsubara-Fradkin-Nakanishi formalism. In this formulation, both the temperature and the chemical potential are kept to ...
A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
(IOP Science, 2017-12-08)
Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO2 polymorphs: anatase, rutile, TiO2?B and for ...
Edwards Thermodynamics for a Driven Athermal System with Dry Friction
(American Physical Society, 2015-09)
We obtain, using semianalytical transfer operator techniques, the Edwards thermodynamics of a one-dimensional model of blocks connected by harmonic springs and subjected to dry friction. The theory is able to reproduce the ...
Quantum thermodynamics in a static de Sitter space-time and initial state of the universe
(Springer, 2019-11)
Using Relativistic Quantum Geometry we study back-reaction effects of space-time inside the causal horizon of a static de Sitter metric, in order to make a quantum thermodynamical description of space-time. We found a ...
Evaluation Of Thermophysical Properties Of Al-sn-si Alloys Based On Computational Thermodynamics And Validation By Numerical And Experimental Simulation Of Solidification
(ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTDLONDON, 2016)