Results 21 to 30 of about 10,396,942 (363)
Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction [PDF]
ACS Central Science, 2018 Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: Given reactants and reagents, predict the products.
P. Schwaller +5 more
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Dual‐band electrochromic materials for energy‐saving smart windows
Carbon Neutralization, 2023 Smart windows refer to those which can dynamically modulate the transmitted light by changing their colors. Dual‐band electrochromic materials (ECMs) refer to materials that can change their colors and regulate light transmission in both visible (VIS ...
Siming Zhao +9 more
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Nanomaterials, 2022 Titanium dioxide is a mainstream photocatalyst, but it still confronts great obstacles of poor visible light absorption and rapid recombination rate of photogenerated carriers.
Wentao Xu +5 more
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Molecules, 2023 It is highly attractive to design pseudocapacitive metal oxides as anodes for supercapacitors (SCs). However, as they have poor conductivity and lack active sites, they generally exhibit an unsatisfied capacitance under high current density.
Chunhui Wu +5 more
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Diffusion-reaction modelling of the degradation of oil-well cement exposed to carbonated brine [PDF]
, 2017 The essential aspects of a diffusion-reaction model in development for the degradation process of oil-well cement exposed to carbonated brine are presented in this paper.
Carol, Ignacio +3 more
core +3 more sources
Hydrocracking of Cerbera manghas Oil with Co-Ni/HZSM-5 as Double Promoted Catalyst
Bulletin of Chemical Reaction Engineering & Catalysis, 2017 The effect of various reaction temperature on the hydrocracking of Cerbera manghas oil to produce a paraffin-rich mixture of hydrocarbons with Co-Ni/HZSM-5 as doubled promoted catalyst were studied.
Lenny Marlinda +4 more
doaj +1 more source
Chemical Physics Letters, 1993 Abstract Forward scattering of the products of direct exoergic atom transfer reactions is proposed as an indication for a peripheral attraction: a reaction in which an atom at the periphery of the reactants is abstracted. Model computations for the O( 1 D) + N 2 O reaction are used to illustrate the proposed mechanism. The opacity function has a peak
Bennun, M +3 more
openaire +2 more sources
The Exploration of Chemical Reaction Networks. [PDF]
Annual review of physical chemistry (Print), 2019 Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible.
Jan P. Unsleber, M. Reiher
semanticscholar +1 more source
Separation of dolichol from dehydrodolichol by a simple two-plate thin-layer chromatography.
Journal of Lipid Research, 1992 A novel thin-layer chromatographic procedure was devised to separate dolichol and dehydrodolichol from each other with the concomitant separation of each family with respect to the carbon chain length.
H Sagami +3 more
doaj +1 more source
Prediction of chemical reaction yields using deep learning
Machine Learning: Science and Technology, 2020 Artificial intelligence is driving one of the most important revolutions in organic chemistry. Multiple platforms, including tools for reaction prediction and synthesis planning based on machine learning, have successfully become part of the organic ...
P. Schwaller +3 more
semanticscholar +1 more source