Search Results - "Gaudin, Théophile"

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction by Schwaller, Philippe, Laino, Teodoro, Gaudin, Théophile, Bolgar, Peter, Hunter, Christopher A, Bekas, Costas, Lee, Alpha A

“…Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward…”
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Exploring direct prediction of surface tension from COSMO-RS theory by Gaudin, Théophile

“…[Display omitted] •Surface tensions are directly predicted from COSMO-RS theory.•A simple desolvation-based approximation seems reasonable for many organic…”
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"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models by Schwaller, Philippe, Gaudin, Théophile, Lányi, Dávid, Bekas, Costas, Laino, Teodoro

“…There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Based on this analogy, it…”
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Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures by Gaudin, Théophile, Rotureau, Patricia, Fayet, Guillaume

“…Quantitative structure–property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few…”
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A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis by Gensch, Tobias, dos Passos Gomes, Gabriel, Friederich, Pascal, Peters, Ellyn, Gaudin, Théophile, Pollice, Robert, Jorner, Kjell, Nigam, AkshatKumar, Lindner-D’Addario, Michael, Sigman, Matthew S, Aspuru-Guzik, Alán

“…The design of molecular catalysts typically involves reconciling multiple conflicting property requirements, largely relying on human intuition and local…”
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Theoretical Study of Effects of Solvents, Ligands, and Anions on Separation of Trivalent Lanthanides and Actinides by Niu, Ke, Yang, Feng, Gaudin, Théophile, Ma, Haibo, Fang, Weihai

“…Due to its associated low CO2 emissions, nuclear energy production is rapidly growing. In this context, the treatment of high-level liquid waste (HLLW) of…”
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New QSPR Models to Predict the Critical Micelle Concentration of Sugar-Based Surfactants by Gaudin, Théophile, Rotureau, Patricia, Pezron, Isabelle, Fayet, Guillaume

“…Sugar-based surfactants represent a fruitful field of research in the context of sustainable chemistry since they can be obtained from renewable resources. In…”
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Investigating the impact of sugar-based surfactants structure on surface tension at critical micelle concentration with structure-property relationships by Gaudin, Théophile, Rotureau, Patricia, Pezron, Isabelle, Fayet, Guillaume

“…[Display omitted] Surface tension of aqueous solutions of surfactants at their critical micelle concentrations (γCMC), may be quantitatively linked to the…”
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Simultaneous Optimization of Donor/Acceptor Pairs and Device Specifications for Nonfullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors by Wen, Yaping, Liu, Yunhao, Yan, Bohan, Gaudin, Théophile, Ma, Jing, Ma, Haibo

“…Optimally efficient organic solar cells require not only a careful choice of new donor (D) and/or acceptor (A) molecules but also the fine-tuning of…”
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Robust definition and prediction of dispersive Hansen solubility parameter ?D with COSMO-RS by Gaudin, Théophile, Benazzouz, Adrien, Aubry, Jean-Marie

“…A simple approach to predict dispersive Hansen solubility parameter δD is proposed, taking advantage of the separation of energies in the COnductor-like…”
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Impact of the chemical structure on amphiphilic properties of sugar-based surfactants: A literature overview by Gaudin, Théophile, Lu, Huiling, Fayet, Guillaume, Berthauld-Drelich, Audrey, Rotureau, Patricia, Pourceau, Gwladys, Wadouachi, Anne, Van Hecke, Elizabeth, Nesterenko, Alla, Pezron, Isabelle

“…In this review, structure-property trends are systematically analyzed for four amphiphilic properties of sugar-based surfactants: critical micelle…”
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Substructure shock-friction theory for molecular transport in liquids by Gaudin, Théophile, Ma, Haibo

“…Transport properties, such as viscosity and diffusion coefficient, are of fundamental importance in chemical processes and in formulation science. In this…”
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The macroscopic viscosity approximation: A first-principle relationship between molecular diffusion and viscosity by Gaudin, Théophile, Ma, Haibo

“…In this article, a new relationship between viscosity and molecular diffusion at infinite dilution is proposed for better rationalization and prediction of…”
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Glycidyl methyl ether: A safer alternative to ethylene oxide for designing ethoxy-free non-ionic surfactants by Lebeuf, Raphaël, Preischl, Christian, Gaudin, Théophile, Aubry, Jean-Marie

“…Ethoxylated surfactants have recently raised alarm because small amounts of dioxane, a Substance of Very High Concern (SVHC), are formed during their synthesis…”
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Non-equilibrium micelles formed by sugar-based surfactants under their Krafft temperature by Lu, Huiling, Pezron, Isabelle, Gaudin, Théophile, Drelich, Audrey

“…[Display omitted] Sugar-based surfactants are renewable substitutes to petroleum-based ones as wetting, dispersing and emulsifying agents in the formulation…”
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Augmenting Polymer Datasets by Iterative Rearrangement by Lo, Stanley, Seifrid, Martin, Gaudin, Théophile, Aspuru-Guzik, Alán

“…One of the biggest obstacles to successful polymer property prediction is an effective representation that accurately captures the sequence of repeat units in…”
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Sugar-Based Surfactants: Effects of Structural Features on the Physicochemical Properties of Sugar Esters and Their Comparison to Commercial Octyl Glycosides by Lu, Huiling, Pourceau, Gwladys, Briou, Benoit, Wadouachi, Anne, Gaudin, Théophile, Pezron, Isabelle, Drelich, Audrey

“…Two series of sugar esters with alkyl chain lengths varying from 5 to 12 carbon atoms, and with a head group consisting of glucose or galactose moieties, were…”
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Prediction of Pourbaix diagrams of quinones for redox flow battery by COSMO-RS by Gaudin, Théophile, Aubry, Jean-Marie

“…•Organic compounds can be cheap redox flow batteries negolytes or posolytes.•Large chemical space leads to tunability but also a selection problem.•We use…”
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Fast and Accurate Prediction of Refractive Index of Organic Liquids with Graph Machines by Duprat, François, Ploix, Jean-Luc, Aubry, Jean-Marie, Gaudin, Théophile

“…The refractive index (RI) of liquids is a key physical property of molecular compounds and materials. In addition to its ubiquitous role in physics, it is also…”
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The Salinity-Phase-Inversion method (SPI-slope): A straightforward experimental approach to assess the hydrophilic-lipophilic-ratio and the salt-sensitivity of surfactants by Lemahieu, Guillaume, Ontiveros, Jesús F., Gaudin, Théophile, Molinier, Valérie, Aubry, Jean-Marie

“…[Display omitted] The salinity at which the dynamic phase inversion of the reference system C10E4/n-Octane/Water occurs in the presence of increasing amounts…”
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