Solvent effects in the homogeneous catalytic reduction of propionaldehyde with aluminium isopropoxide catalyst: New insights from PFG NMR and NMR relaxation …
A Muhammad, G Di Carmine, L Forster… - …, 2020 - Wiley Online Library
Solvent effects in homogeneous catalysis are known to affect catalytic activity. Whilst these
effects are often described using qualitative features, such as Kamlet‐Taft parameters …
effects are often described using qualitative features, such as Kamlet‐Taft parameters …
Quantifying the stability of the hydronium ion in organic solvents with molecular dynamics simulations
AK Chew, RC Van Lehn - Frontiers in Chemistry, 2019 - frontiersin.org
The solution-phase stability of the hydronium ion catalyst significantly affects the rates of
acid-catalyzed reactions, which are ubiquitously utilized to convert biomass to valuable …
acid-catalyzed reactions, which are ubiquitously utilized to convert biomass to valuable …
Theoretical study of the influence of solvent polarity on the 31P and 13C NMR parameters of the Ru (PH3) 4 (η2-benzyne) complex
R Ghiasi, Z Zandiyeh - Inorganic Chemistry Communications, 2021 - Elsevier
In this study, using the wB97XD method, quantum chemical calculations were used to
analyze the effect of solvent on 31 P and 13 C NMR parameters of the Ru (PH 3) 4 (η 2 …
analyze the effect of solvent on 31 P and 13 C NMR parameters of the Ru (PH 3) 4 (η 2 …
How intermediate analysis inspires selectivity control for the catalytic reductive amination of carbohydrates toward ethylene polyamines
The synthesis of bio-based amines via the catalytic reductive amination of carbohydrate-
derived substrates has gained growing interest over the past few years. However, research …
derived substrates has gained growing interest over the past few years. However, research …
Polymer principles behind solubilizing lignin with organic cosolvents for bioenergy
Lignin solubilization is key to a viable biorefinery because its removal leads to facile
deconstruction of biomass and because the isolated lignin can serve to derive precursors of …
deconstruction of biomass and because the isolated lignin can serve to derive precursors of …
Impact of solvent selection on batch and flow syntheses for heterogeneous hydrogenation in drug substance manufacturing: A model-based analysis
The pharmaceutical industry has shown a strong interest in flow synthesis and continuous
production. In general, solvent selection is performed based on solubility and …
production. In general, solvent selection is performed based on solubility and …
The Study of Molecules and Processes in Solution: An Overview of Questions, Approaches and Applications
N Tshilande, L Mammino, MK Bilonda - Computation, 2024 - mdpi.com
Many industrial processes, several natural processes involving non-living matter, and all the
processes occurring within living organisms take place in solution. This means that the …
processes occurring within living organisms take place in solution. This means that the …
Reaction pathways and energetics of the deconstruction of lignin carbohydrate complexes (LCCs) in lignocellulosic biomass
S Beck, SH Mushrif - Sustainable Energy & Fuels, 2024 - pubs.rsc.org
Current biomass fractionation technologies are not atom efficient due to the recalcitrant
nature of native biomass. Although covalent linkages between lignin and cellulose …
nature of native biomass. Although covalent linkages between lignin and cellulose …
Computational chemistry and the study and design of catalysts
D Dell'Angelo - Green Chemistry and Computational Chemistry, 2022 - Elsevier
Several theoretical and computational chemistry works may yield results that prove useful for
a better understanding of phenomena relevant to green chemistry, or may specifically focus …
a better understanding of phenomena relevant to green chemistry, or may specifically focus …
A 3d convolutional neural network autoencoder for predicting solvent configuration changes in condensed phase biomass reactions
Configuration changes in the solvent or melt-phase (condensed phase reactions) molecules
impact reaction thermodynamics and kinetics, making it vital to assess if solvent/melt-phase …
impact reaction thermodynamics and kinetics, making it vital to assess if solvent/melt-phase …