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Calculation of Tyre Pyrolytic Oil Combustion Products Using the Method of Gibbs Free Energy Minimization
(2017-06-01)
This paper presents a practical and economical method of calculation based on thermodynamic equilibrium, which allows to evaluate quantitatively and qualitatively the emissions of combustion products of alternative fuels ...
Statistical thermodynamics of liquids using the Monte Carlo method. I. Methodology.
(Soc Brasileira QuimicaSao PauloBrasil, 1999)
Free energy calculation using Monte Carlo simulation
(Soc Brasileira QuimicaSao PauloBrasil, 1996)
Statistical thermodynamics of liquids using the Monte Carlo method. II. Liquid chloroform.
(Soc Brasileira QuimicaSao PauloBrasil, 1999)
CALCULATION OF THE HELMHOLTZ FREE-ENERGY WITH APPROXIMATE GREEN-FUNCTIONS
(Elsevier Science BvAmsterdamHolanda, 1994)
Nonequilibrium Free-energy Calculation Of Solids Using Lammps
(ELSEVIER SCIENCE BVAMSTERDAM, 2016)
Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition
(AMER PHYSICAL SOC, 2009)
The thermodynamics properties of ferropericlase (Mg(1-x)Fe(x)O where x=0.1875) (Fp) throughout its spin crossover were investigated by first principles. Fp was treated as an ideal solid solution of pure high-spin and ...
Transitions between disordered phases in supercooled liquid silicon
(Amer Inst PhysicsMelvilleEUA, 2004)
Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
(Elsevier, 2012-12)
Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved activity towards Tyr181Cys containing variants was pursued with the assistance of free energy perturbation (FEP) calculations. Optimization ...
Gibbs free energy minimization for the calculation of chemical and phase equilibrium using linear programming
(Elsevier Science BvAmsterdamHolanda, 2009)