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   Articles with "conductor like" as a keyword



Combining frozen‐density embedding with the conductor‐like screening model using Lagrangian techniques for response properties

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recommendations! Published in 2017 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.24813

Abstract: We present the explicit derivation of an approach to the multiscale description of molecules in complex environments that combines frozen‐density embedding (FDE) with continuum solvation models, in particular the conductor‐like screening model (COSMO). FDE provides… read more here.

Keywords: density embedding; like screening; response properties; frozen density ... See more keywords

How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model

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recommendations! Published in 2018 at "International Journal of Quantum Chemistry"

DOI: 10.1002/qua.25669

Abstract: We illustrate the domain decomposition Conductor-like Screening Model (ddCOSMO) implementation and how to couple it with an existing classical or quantum mechanical (QM) code. We review in detail what input needs to be provided to… read more here.

Keywords: like screening; conductor like; domain decomposition; screening model ... See more keywords

Removal of Perfluorooctanoic Acid from Water Using a Hydrophobic Ionic Liquid Selected Using the Conductor-like Screening Model for Realistic Solvents.

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recommendations! Published in 2022 at "Environmental science & technology"

DOI: 10.1021/acs.est.1c08537

Abstract: The conductor-like screening model for realistic solvents was used to identify ionic liquids (ILs) to efficiently extract perfluorooctanoic acid (PFOA). The infinite dilution chemical potentials of PFOA in 14 000 ILs were calculated and used as… read more here.

Keywords: conductor like; screening model; model realistic; perfluorooctanoic acid ... See more keywords

Dissipative Particle Dynamics Using Conductor-Like Screening Model for Real Solvents-Based Interaction Parameters for Classical Simulations of Dibenzothiophene Adsorption on Molybdenum Disulfide Nanoparticles

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recommendations! Published in 2024 at "ACS Omega"

DOI: 10.1021/acsomega.3c09613

Abstract: The previous step before the catalytic activity of MoS2 nanoparticles for the hydrodesulfurization of dibenzothiophene (DBT), i.e., the DBT adsorption, is studied through dissipative-particle-dynamics (DPD) simulations. Density-functional-theory (DFT) calculations reveal that although DBT is chemisorbed,… read more here.

Keywords: conductor like; interaction parameters; particle dynamics; like screening ... See more keywords

Design and Characterization of Sugar-Based Deep Eutectic Solvents Using Conductor-like Screening Model for Real Solvents

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recommendations! Published in 2018 at "ACS Sustainable Chemistry & Engineering"

DOI: 10.1021/acssuschemeng.8b02042

Abstract: Inspired by the lack of characterization of natural eutectic and deep eutectic (DES) systems, we studied the solid–liquid equilibria (SLE) of binary and ternary mixtures involving choline chloride and sugars. The densities, viscosities and solvatochromic… read more here.

Keywords: sugar based; model; deep eutectic; like screening ... See more keywords