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A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes

Chemical reviews, 2015-12, Vol.115 (24), p.13093-13164

2015

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Phase equilibrium of CCS mixtures: Equation of state modeling and Monte Carlo simulation

The Journal of supercritical fluids, 2017-01, Vol.119, p.169-202

2017

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Impact of functionalized linkers on the energy landscape of ZIFs

CrystEngComm, 2013-01, Vol.15 (45), p.9603-9612

2013

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Molecular dynamics study of hydrated imogolite. 2. Structure and dynamics of confined water

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (32), p.4879-4888

2008

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Molecular Dynamics Study of Hydrated Imogolite. 1. Vibrational Dynamics of the Nanotube

Journal of physical chemistry. C, 2008-07, Vol.112 (27), p.10013-10020

2008

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Thermodynamic study of binary systems containing sulphur dioxide: Measurements and molecular modelling

Fluid phase equilibria, 2011-05, Vol.304 (1), p.21-34

2011

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Inverse‐QSPR for de novo Design: A Review

Molecular informatics, 2020-04, Vol.39 (4), p.e1900087-n/a

2020

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Equivalent alkane carbon number of crude oils: A predictive model based on machine learning

Oil & gas science and technology, 2019, Vol.74, p.30

2019

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Equivalent Alkane Carbon Number of Live Crude Oil: A Predictive Model Based on Thermodynamics

Oil & gas science and technology, 2016-09, Vol.71 (5), p.62

2016

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Erratum to: Equivalent alkane carbon number of crude oils: A predictive model based on machine learning

Oil & gas science and technology, 2019-01, Vol.74, p.75

2019

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Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions

SAR and QSAR in environmental research, 2023-08, Vol.34 (8), p.605-617

2023

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Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline

Molecular simulation, 2008-02, Vol.34 (2), p.211-230

2008

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Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment

Molecular informatics, 2017-10, Vol.36 (10), p.n/a

Creton, Benoit

2017

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Composition Analysis and Viscosity Prediction of Complex Fuel Mixtures Using a Molecular-Based Approach

Energy & fuels, 2012-04, Vol.26 (4), p.2220-2230

2012

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Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4438-4454

2018

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Effect of Live-Crude-Oil Composition on Optimal Salinity of a Surfactant Formulation: Experiments and Modeling

SPE reservoir evaluation & engineering, 2020-05, Vol.23 (2), p.388-401

2020

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Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4245-4258

2021

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Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review

Oil & gas science and technology, 2012-11, Vol.67 (6), p.969-982

2012

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Numerical Approaches to Determine Cetane Number of Hydrocarbons and Oxygenated Compounds, Mixtures, and their Blends

Energy & fuels, 2024-08, Vol.38 (16), p.15652-15661

2024

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Probabilistic Mean Quantitative Structure–Property Relationship Modeling of Jet Fuel Properties

Energy & fuels, 2022-01, Vol.36 (1), p.463-479

2022

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Assessment of two PC-SAFT parameterization strategies for pure compounds: Model accuracy and sensitivity analysis

Fluid phase equilibria, 2023-02, Vol.565, p.113666, Article 113666

2023

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Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods

Energy & fuels, 2011-09, Vol.25 (9), p.3900-3908

2011

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Prediction of critical micelle concentration for per- and polyfluoroalkyl substances

SAR and QSAR in environmental research, 2024-04, Vol.35 (4), p.309-324

2024

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Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina

Journal of chemical theory and computation, 2024-05, Vol.20 (9), p.3779-3797

2024

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A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes

Phase equilibrium of CCS mixtures: Equation of state modeling and Monte Carlo simulation

Impact of functionalized linkers on the energy landscape of ZIFs

Molecular dynamics study of hydrated imogolite. 2. Structure and dynamics of confined water

Molecular Dynamics Study of Hydrated Imogolite. 1. Vibrational Dynamics of the Nanotube

Thermodynamic study of binary systems containing sulphur dioxide: Measurements and molecular modelling

Inverse‐QSPR for de novo Design: A Review

Equivalent alkane carbon number of crude oils: A predictive model based on machine learning

Role of Impurities on CO2 Injection: Experimental and Numerical Simulations of Thermodynamic Properties of Water-salt-gas Mixtures (CO2 + Co-injected Gases) Under Geological Storage Conditions

Equivalent Alkane Carbon Number of Live Crude Oil: A Predictive Model Based on Thermodynamics

Erratum to: Equivalent alkane carbon number of crude oils: A predictive model based on machine learning

Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions

Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline

Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment

Composition Analysis and Viscosity Prediction of Complex Fuel Mixtures Using a Molecular-Based Approach

Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models

Effect of Live-Crude-Oil Composition on Optimal Salinity of a Surfactant Formulation: Experiments and Modeling

Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs

Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review

Numerical Approaches to Determine Cetane Number of Hydrocarbons and Oxygenated Compounds, Mixtures, and their Blends

Probabilistic Mean Quantitative Structure–Property Relationship Modeling of Jet Fuel Properties

Assessment of two PC-SAFT parameterization strategies for pure compounds: Model accuracy and sensitivity analysis

Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods

Prediction of critical micelle concentration for per- and polyfluoroalkyl substances

Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina

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