Global reactivity models are impactful in industrial synthesis applications
Journal of Cheminformatics, 2023 Artificial Intelligence is revolutionizing many aspects of the pharmaceutical industry. Deep learning models are now routinely applied to guide drug discovery projects leading to faster and improved findings, but there are still many tasks with enormous ...
Paulo Neves +8 more
doaj +1 more source
B_c Meson Production in Nuclear Collisions at RHIC [PDF]
, 2000 We study quantitatively the formation and evolution of B_c bound states in a space-time domain of deconfined quarks and gluons (quark-gluon plasma, QGP).
D. Kharzeev +23 more
core +2 more sources
Dynamic modeling of nitrogen losses in river networks unravels the coupled effects of hydrological and biogeochemical processes [PDF]
, 2009 The importance of lotic systems as sinks for nitrogen inputs is well recognized. A fraction of nitrogen in streamflow is removed to the atmosphere via denitrification with the remainder exported in streamflow as nitrogen loads.
Alexander, Richard B. +9 more
core +2 more sources
MATCH - Communications in Mathematical and in Computer Chemistry, 2022 The traditional method to improve the yield of Buchwald-Hartwig cross coupling reaction is to change the reactants or reaction conditions, but the reaction has many problems, such as harsh reaction conditions, complex synthetic route.
Hexun Hou +5 more
semanticscholar +1 more source
In-situ monitoring for CVD processes [PDF]
, 2002 Aiming towards process control of industrial high yield/high volume CVD reactors, the potential of optical sensors as a monitoring tool has been explored.
A. Beil +14 more
core +3 more sources
Prediction of Reaction Yield for Buchwald‐Hartwig Cross‐coupling Reactions Using Deep Learning
Molecular Informatics, 2021 Chemical reaction yield is one of the most important factors for determining reaction conditions. Recently, several machine learning‐based prediction models using high‐throughput experiment (HTE) data sets were reported for the prediction of reaction ...
Akinori Sato, Tomoyuki Miyao, K. Funatsu
semanticscholar +1 more source
Application of flexible recipes for model building, batch process optimization and control [PDF]
, 1993 Unlike the traditionally fixed recipes in batch process operation, flexible recipes allow the adjustment of some of its relevant recipe items. These adjustments can either be predefined in cases of planned experimentation, or suggested by a formal ...
Keesman, Karel J.
core +4 more sources
Improving Hydrothermal Carbonization (htc) Processes by Hydrochar Gasification
Chemical Engineering Transactions, 2021 Hydrochar is produced by means of hydrothermal carbonization at relatively low temperatures (180-260°C) in sub-critical water. While, in many respects similar to biochar, its physical and chemical properties differ significantly (Basu, 2018).
Kristiano Prifti +3 more
doaj +1 more source
Room-Temperature Alternative to the Arbuzov Reaction: The Reductive Deoxygenation of Acyl Phosphonates [PDF]
, 2010 The reductive deoxygenation of acyl phosphonates using a Wolff−Kishner-like sequence is described. This transformation allows direct access to alkyl phosphonates from acyl phosphonates at room temperature. The method can be combined with acyl phosphonate
Dougherty, Dennis A. +1 more
core +2 more sources
Efficient Biocatalytic Synthesis of Dihalogenated Purine Nucleoside Analogues Applying Thermodynamic Calculations [PDF]
, 2020 The enzymatic synthesis of nucleoside analogues has been shown to be a sustainable and efficient alternative to chemical synthesis routes. In this study, dihalogenated nucleoside analogues were produced by thermostable nucleoside phosphorylases in ...
Giessmann, Robert T. +9 more
core +1 more source