Add to ORKGWe present ab initio molecular dynamics simulations of the ionic liquids 1-butyl-3-methylimidazolium trifluoromethanesulfonate and 1-butyl-1-methylpyrrolidinium trifluoromethanesulfonate. We compare the trajectories regarding the formation of hydrogen bonds and the microheterogeneity due to polar and nonpolar phases
In this work, we used molecular dynamics simulations to analyze in detail the spatial distributions ...
All-atom molecular dynamics simulations combined with <i>ab initio</i> calculations are used to stud...
Molecular dynamics simulations of a series of bis(trifluoromethylsulfonyl)amide anion-based room tem...
Ab initio molecular dynamics (AIMD) studies have been carried out on liquid 1-n-butyl-3-methylimidaz...
Ab initio molecular dynamics (AIMD) and classical molecular dynamics (MD) simulations of the room te...
Ionic liquids have received considerable attention by the chemical industry in recent years, mostly ...
International audienceIonic liquids—which are special solvents composed entirely of ions—are difficu...
Molecular dynamics simulations with an all-atom model were carried out to study the ionic liquid 1-n...
We have explored by means of ab initio molecular dynamics the homologue series of 11 different ionic...
In this work, the all-atom (AA) force fields were set up for three kinds of dual amino-functionalize...
A new systematic all-atom force field was developed for cyclic guanidinium-based ionic liquids (ILs)...
Articulo de investigacionIn this work a series of thermodynamic, structural, and dynamical propertie...
We explore the structure of a series of protic Ionic Liquids based on the choline cation and amino a...
We explore the structure of a series of protic Ionic Liquids based on the choline cation and amino a...
The practical use of ionic liquids (ILs) is benefiting from a growing understanding of the underpinn...
In this work, we used molecular dynamics simulations to analyze in detail the spatial distributions ...
All-atom molecular dynamics simulations combined with <i>ab initio</i> calculations are used to stud...
Molecular dynamics simulations of a series of bis(trifluoromethylsulfonyl)amide anion-based room tem...
Ab initio molecular dynamics (AIMD) studies have been carried out on liquid 1-n-butyl-3-methylimidaz...
Ab initio molecular dynamics (AIMD) and classical molecular dynamics (MD) simulations of the room te...
Ionic liquids have received considerable attention by the chemical industry in recent years, mostly ...
International audienceIonic liquids—which are special solvents composed entirely of ions—are difficu...
Molecular dynamics simulations with an all-atom model were carried out to study the ionic liquid 1-n...
We have explored by means of ab initio molecular dynamics the homologue series of 11 different ionic...
In this work, the all-atom (AA) force fields were set up for three kinds of dual amino-functionalize...
A new systematic all-atom force field was developed for cyclic guanidinium-based ionic liquids (ILs)...
Articulo de investigacionIn this work a series of thermodynamic, structural, and dynamical propertie...
We explore the structure of a series of protic Ionic Liquids based on the choline cation and amino a...
We explore the structure of a series of protic Ionic Liquids based on the choline cation and amino a...
The practical use of ionic liquids (ILs) is benefiting from a growing understanding of the underpinn...
In this work, we used molecular dynamics simulations to analyze in detail the spatial distributions ...
All-atom molecular dynamics simulations combined with <i>ab initio</i> calculations are used to stud...
Molecular dynamics simulations of a series of bis(trifluoromethylsulfonyl)amide anion-based room tem...