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

Autor: Philippe Gantzer, Carlos Nieto-Draghi, Benoit Creton

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (9), pp.4245-4258. ⟨10.1021/acs.jcim.1c00803⟩

International audience; The use of quantitative structure–property relationships (QSPRs) helps in predicting molecular properties for several decades, while the automatic design of new molecular structures is still emerging. The choice of algorithm

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74842026bbcb0c83cf75aac18d1d0d67
https://doi.org/10.1021/acs.jcim.1c00803

Fuel Sorption into Polymers : Experimental and Machine Learning Studies

Autor: Benoit Creton, Benjamin Veyrat, Marie-Hélène Klopffer

Publikováno v: Fluid Phase Equilibria
Fluid Phase Equilibria, Elsevier, 2022, 556, pp.113403. ⟨10.1016/j.fluid.2022.113403⟩

International audience; In the automotive industry, the introduction of alternative fuels in the market or even the consideration of new fluids such as lubricants requires continuous efforts in research and development to predict and evaluate impacts

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f2e1db48ccaaf51ba53edda221aea98
https://hal-ifp.archives-ouvertes.fr/hal-03585804

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

Autor: Benoit Creton, Chakib Agoudjil, Jean-Charles de Hemptinne

Publikováno v: Fluid Phase Equilibria. 565:113666

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::842434800d9afaa86eba0e760e75b721
https://doi.org/10.1016/j.fluid.2022.113666

NO solubility in water and brine up to 60 MPa and 373 K by combining Raman spectroscopy and molecular simulation

Autor: Mohamed El Jarmouni, Véronique Lachet, Benoit Creton, Aurélien Randi, Pascal Robert, Jérôme Sterpenich, Marie-Camille Caumon

Publikováno v: Journal of Raman Spectroscopy
Journal of Raman Spectroscopy, Wiley, In press, ⟨10.1002/jrs.6072⟩

International audience; In the processes of Carbon Capture and Storage, sulphur and nitrogen oxides (SOx and NOx) would be possibly injected with CO2 depending on the origin of CO2. The thermodynamic properties of these gases in saline aquifer are po

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f2e4ca43286c2a0d672e95f2e7d54a0
https://hal.archives-ouvertes.fr/hal-03121642

Inverse‐QSPR for de novo Design : A Review

Autor: Carlos Nieto-Draghi, Philippe Gantzer, Benoit Creton

Publikováno v: Molecular Informatics
Molecular Informatics, Wiley-VCH, 2020, 39 (4), pp.1900087. ⟨10.1002/minf.201900087⟩

International audience; The use of computer tools to solve chemistry‐related problems has given rise to a large and increasing number of publications these last decades. This new field of science is now well recognized and labelled Chemoinformatics

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96da6ae649e857ac858b7f89f2a02069
https://hal-ifp.archives-ouvertes.fr/hal-03118586