A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes
The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …
Adsorptive separation of methanol–acetone on isostructural series of metal–organic frameworks M-BTC (M= Ti, Fe, Cu, Co, Ru, Mo): a computational study of …
The adsorptive separation properties of M-BTC isostructural series (M= Ti, Fe, Cu, Co, Ru,
Mo) for methanol–acetone mixtures were investigated by using various computational …
Mo) for methanol–acetone mixtures were investigated by using various computational …
Influence of functional groups and pore sizes in porous carbon for methanol acetone adsorptive separation based on molecular simulation
L Yu, Y Guo, H Chen, B Liu, X Xu, P Sheng… - Journal of Materials …, 2021 - Springer
In order to investigate the optimal nitrogen functional group and the most suitable pore size
for the efficient adsorptive separation of methanol–acetone mixed vapor, a series of …
for the efficient adsorptive separation of methanol–acetone mixed vapor, a series of …
Accuracy test of the OPLS-AA force field for calculating free energies of mixing and comparison with PAC-MAC
AJM Sweere, JGEM Fraaije - Journal of chemical theory and …, 2017 - ACS Publications
We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-
AA force field using two different methods: thermodynamic integration (TI) of molecular …
AA force field using two different methods: thermodynamic integration (TI) of molecular …
Thermodynamics of mixing water with dimethyl sulfoxide, as seen from computer simulations
A Idrissi, B Marekha, M Barj… - The Journal of Physical …, 2014 - ACS Publications
The Helmholtz free energy, energy, and entropy of mixing of eight different models of
dimethyl sulfoxide (DMSO) with four widely used water models are calculated at 298 K over …
dimethyl sulfoxide (DMSO) with four widely used water models are calculated at 298 K over …
The local environment of the molecules in water–DMSO mixtures, as seen from computer simulations and Voronoi polyhedra analysis
A Idrissi, B Marekha, M Kiselev… - Physical Chemistry …, 2015 - pubs.rsc.org
Molecular dynamics simulations of water–DMSO mixtures, containing 10, 20, 30, 40, 50, 60,
70, 80, and 90 mol% DMSO, respectively, have been performed on the isothermal–isobaric …
70, 80, and 90 mol% DMSO, respectively, have been performed on the isothermal–isobaric …
On the performance of UAMI-EW force field for water-monohydric alcohol mixtures
JG Méndez-Bermúdez, O Pizio - Journal of Molecular Liquids, 2025 - Elsevier
We explore the composition dependence of a wide set of properties of liquid water-
monohydric alcohol mixtures by using the isobaric-isothermal molecular dynamics computer …
monohydric alcohol mixtures by using the isobaric-isothermal molecular dynamics computer …
Calculation of the Free Energy of Mixing as a Tool for Assessing and Improving Potential Models: The Case of the N,N-Dimethylformamide–Water System
B Honti, A Idrissi, P Jedlovszky - The Journal of Physical Chemistry …, 2021 - ACS Publications
The Helmholtz free energy, energy, and entropy of mixing of N, N-dimethylformamide (DMF)
and water are calculated in the entire composition range by means of Monte Carlo computer …
and water are calculated in the entire composition range by means of Monte Carlo computer …
Local structure of dilute aqueous DMSO solutions, as seen from molecular dynamics simulations
A Idrissi, BA Marekha, M Barj, FA Miannay… - The Journal of …, 2017 - pubs.aip.org
The information about the structure of dimethyl sulfoxide (DMSO)-water mixtures at relatively
low DMSO mole fractions is an important step in order to understand their cryoprotective …
low DMSO mole fractions is an important step in order to understand their cryoprotective …
Properties of the liquid–vapor interface of acetone–water mixtures. A computer simulation and itim analysis study
Molecular dynamics simulations of the liquid–vapor interface of acetone–water mixtures of
different compositions, covering the entire composition range have been performed on the …
different compositions, covering the entire composition range have been performed on the …