Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Pieter Plehiers"'
Autor:
Maarten R. Dobbelaere, Pieter Plehiers, Ruben Van de Vijver, Kevin Van Geem, Christian V. Stevens
Publikováno v:
Engineering, Vol 7, Iss 9, Pp 1201-1211 (2021)
ENGINEERING
ENGINEERING
Chemical engineers rely on models for design, research, and daily decision-making, often with potentially large financial and safety implications. Previous efforts a few decades ago to combine artificial intelligence and chemical engineering for mode
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::acf4d1d046d7bb834b4a670ae8aa3010
http://www.sciencedirect.com/science/article/pii/S2095809921002010
http://www.sciencedirect.com/science/article/pii/S2095809921002010
Autor:
Ismaël Amghizar, Steffen H. Symoens, Pieter Plehiers, Guy Marin, Kevin Van Geem, Christian V. Stevens
Publikováno v:
Engineering, Vol 5, Iss 6, Pp 1027-1040 (2019)
ENGINEERING
ENGINEERING
Chemical processes can benefit tremendously from fast and accurate effluent composition prediction for plant design, control, and optimization. The Industry 4.0 revolution claims that by introducing machine learning into these fields, substantial eco
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dcdddee0995be82ecbc8b8694f741eb
https://doi.org/10.1016/j.eng.2019.02.013
https://doi.org/10.1016/j.eng.2019.02.013
Autor:
Christian V. Stevens, Connor W. Coley, Kevin Van Geem, Florence Vermeire, Hanyu Gao, Maarten R. Dobbelaere, William H. Green, Pieter Plehiers
Publikováno v:
FRONTIERS IN CHEMICAL ENGINEERING
Computer-aided synthesis has received much attention in recent years. It is a challenging topic in itself, due to the high dimensionality of chemical and reaction space. It becomes even more challenging when the aim is to suggest syntheses that can b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::461379f2edc328dd7eff7851665df80c
https://lirias.kuleuven.be/handle/20.500.12942/713827
https://lirias.kuleuven.be/handle/20.500.12942/713827
Autor:
Pieter Plehiers, Christian V. Stevens, Istvan Lengyel, David West, Guy B. Marin, Kevin Van Geem
Publikováno v:
Chemical Engineering Journal
CHEMICAL ENGINEERING JOURNAL
CHEMICAL ENGINEERING JOURNAL
A methodology for predicting the standard enthalpy of formation of gas-phase molecules with high speed and accuracy has been developed. This includes the development of: (a) a large, diverse database of molecular structures (consisting of H, C, O, N,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db9cc1449ebf20b200f827074b652ef4
https://doi.org/10.1016/j.cej.2021.131304
https://doi.org/10.1016/j.cej.2021.131304
Autor:
Dale A. Thomas, Victor L. Schultz, Justin A. M. Lummiss, William H. Green, Robert W. Hicklin, Luke Rogers, Pieter Plehiers, Joshua Byington, Jonathan N. Jaworski, Connor W. Coley, Timothy F. Jamison, Klavs F. Jensen, Joshua Fishman, A. John Hart, Travis Hart, John S. Piotti, Christopher P. Breen, Hanyu Gao
Publikováno v:
Science (New York, N.Y.). 365(6453)
INTRODUCTION The ability to synthesize complex organic molecules is essential to the discovery and manufacture of functional compounds, including small-molecule medicines. Despite advances in laboratory automation, the identification and development
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cf9749d3ab85f803a47292f165bd4da
https://pubmed.ncbi.nlm.nih.gov/31395756
https://pubmed.ncbi.nlm.nih.gov/31395756
Publikováno v:
Journal of Cheminformatics
JOURNAL OF CHEMINFORMATICS
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-18 (2018)
JOURNAL OF CHEMINFORMATICS
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-18 (2018)
Both the automated generation of reaction networks and the automated prediction of synthetic trees require, in one way or another, the definition of possible transformations a molecule can undergo. One way of doing this is by using reaction templates
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bcfdbef6e331dd98be60fde9cc9a7a8
https://pubmed.ncbi.nlm.nih.gov/29524042
https://pubmed.ncbi.nlm.nih.gov/29524042
Autor:
Kevin Van Geem, Pieter Plehiers, Dagmar R. D'hooge, Ruben Van de Vijver, Onur Dogu, Paul Van Steenberge
Publikováno v:
Industrial & Engineering Chemistry Research
A tree-based kinetic Monte Carlo (kMC) model is presented that differentiates between 38 end-group pairs for isothermal degradation of poly(styrene peroxide) (PSP). The binary trees allow for fast and accurate calculation of reaction probabilities, w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec61aaa2b12fce11c11dc9f8ab128dd8
Autor:
Maarten R. Dobbelaere, Kevin Van Geem, Pieter Plehiers, Ruben Van de Vijver, Christian V. Stevens
Publikováno v:
The Journal of Physical Chemistry A. 125(23):5166-5179
Accurate thermochemistry estimation of polycyclic molecules is crucial for kinetic modeling of chemical processes that use renewable and alternative feedstocks. In kinetic model generators, molecular properties are estimated rapidly with group additi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23a38088638a63f83faf73c4bf012dc9
Autor:
Yi Ouyang, Kevin Van Geem, Laurien Vandewalle, Maarten R. Dobbelaere, Pieter Plehiers, Guy B. Marin, Geraldine Heynderickx, Lin Chen
Publikováno v:
CHEMICAL ENGINEERING JOURNAL
Turbulent reactive flow simulation often requires accounting for turbulence-chemistry interactions and the sub-grid phenomena. Their complexity leads to a trade-off between computational efficiency on one hand and computational accuracy on the other.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d62799e75f571e3b8be03ab5f629976a