285 citations
- Centre National de la Recherche ScientifiqueFR39 papers
- École Normale Supérieure - PSLFR37 papers
- Sorbonne UniversitéFR22 papers
- Université Paris Sciences et LettresFR19 papers
- Université Pierre-et-Marie-CurieFR19 papers
- Chimie ParisTechFR6 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR6 papers
- CEA Paris-SaclayFR4 papers
- Institut de Recherche de Chimie ParisFR4 papers
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- Université Paris-SudFR4 papers
- Institut de minéralogie, de physique des matériaux et de cosmochimieFR3 papers
14 papers · 1 filter
Molecular integral equations theory in the near critical region of CO2
Mohamed Houssein Mohamed, Luc Belloni, Daniel Borgis +2
Environmental concerns are driving the search for greener yet efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity and the potential for r…
Nanostructured Electrodes as Random Arrays of Active Sites: Modeling and Theoretical Characterization
Alexander Oleinick, Oleksii Sliusarenko, Irina Svir +1
This review presents the main principles underlying the theoretical description of the behavior of regular and random arrays of nanometric active sites. It is further shown how the…
Tannin-controlled micelles and fibrils of -casein
Wei Ma, Christophe Tribet, Sylvain Guyot +1
Effects of green tea tannin epigallocatechin-gallate (EGCG) on thermal-stress-induced amyloid fibril formation of reduced carboxymethylated bovine milk protein -casein (RCMK) we…
On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior
Guillaume Fraux, Anne Boutin, Alain H. Fuchs +1
Highly flexible nanoporous materials, exhibiting for instance gate opening or breathing behavior, are often presented as candidates for separation processes due to their supposed h…
Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water
Cédric Gageat, Luc Belloni, Daniel Borgis +1
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual…
Efficient molecular density functional theory using generalized spherical harmonics expansions
Lu Ding, Maximilien Levesque, Daniel Borgis +1
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theo…