Add to ORKGMonte Carlo simulation have been performed in order to study the preferential Co2+ solvation in water-ammonia mixture. The simulation was done for a system consisting one Co2+ in 4.76%, 10%, 18.6 % and 30% aqueous ammonia solution at temperature of 293.16 K, using ab initio three-body potentials for Co&ndas
Blended amine solvent has been shown unique and predominant performance while used to capture CO2 co...
The solvation of benzaldehyde and cinnamaldehyde in CO2 was simulated at 323 K at a density range fr...
There is a growing interest in the development of routes to produce formic acid from CO2, such as th...
Monte Carlo Simulation of Zn2+ in 41.43 mol% water-ammonia mixed system was carried out using pair p...
CO2 readily reacts in aqueous amine solutions. The properties of free CO2 in amine solutions are the...
Monte Carlo Simulation of Zn2+ in 41.43 mol% water-ammonia mixed system was carried out using pair p...
Molecular simulations were used to compute the equilibrium concentrations of the different species i...
Molecular simulations were used to compute the equilibrium concentrations of the different species i...
Molecular simulations were used to compute the equilibrium concentrations of the different species i...
Ca2+ aqueous solutions containing different proportions of ammonia have been studied by means of mol...
Molecular simulations were used to compute the equilibrium concentrations of the different species i...
ABSTRACT Research on comparison between Hartree-Fock method and electron correlation methods as well...
Atomistic simulations—molecular dynamics (MD) and Monte Carlo (MC) simulations, ab initio and densit...
We have studied the microscopic solvation structure of Co2+ in liquid water by means of DFT-based Ca...
We develop a computationally efficient molecular-based simulation algorithm for chemical reaction eq...
Blended amine solvent has been shown unique and predominant performance while used to capture CO2 co...
The solvation of benzaldehyde and cinnamaldehyde in CO2 was simulated at 323 K at a density range fr...
There is a growing interest in the development of routes to produce formic acid from CO2, such as th...
Monte Carlo Simulation of Zn2+ in 41.43 mol% water-ammonia mixed system was carried out using pair p...
CO2 readily reacts in aqueous amine solutions. The properties of free CO2 in amine solutions are the...
Monte Carlo Simulation of Zn2+ in 41.43 mol% water-ammonia mixed system was carried out using pair p...
Molecular simulations were used to compute the equilibrium concentrations of the different species i...
Molecular simulations were used to compute the equilibrium concentrations of the different species i...
Molecular simulations were used to compute the equilibrium concentrations of the different species i...
Ca2+ aqueous solutions containing different proportions of ammonia have been studied by means of mol...
Molecular simulations were used to compute the equilibrium concentrations of the different species i...
ABSTRACT Research on comparison between Hartree-Fock method and electron correlation methods as well...
Atomistic simulations—molecular dynamics (MD) and Monte Carlo (MC) simulations, ab initio and densit...
We have studied the microscopic solvation structure of Co2+ in liquid water by means of DFT-based Ca...
We develop a computationally efficient molecular-based simulation algorithm for chemical reaction eq...
Blended amine solvent has been shown unique and predominant performance while used to capture CO2 co...
The solvation of benzaldehyde and cinnamaldehyde in CO2 was simulated at 323 K at a density range fr...
There is a growing interest in the development of routes to produce formic acid from CO2, such as th...