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Boosting CO2 and benzene adsorption through π-hole substitution in β-diketonate Cu(ii) complex within non-porous adaptive crystals. [PDF]
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Chemistry, 2022
The solvent effects in Friedel-Crafts cycloalkylation of epoxides and Cope rearrangement of aldimines were investigated by using ab initio molecular dynamics simulations. Explicit molecular treatments were applied for both reactants and solvents.
Xinmin Hu +5 more
semanticscholar +1 more source
The solvent effects in Friedel-Crafts cycloalkylation of epoxides and Cope rearrangement of aldimines were investigated by using ab initio molecular dynamics simulations. Explicit molecular treatments were applied for both reactants and solvents.
Xinmin Hu +5 more
semanticscholar +1 more source
Acta Crystallographica Section C Structural Chemistry, 2019
Aminobenzylnaphthols are a class of compounds containing a large aromatic molecular surface which makes them suitable candidates to study the role of C-H...π interactions.
M. Capozzi +2 more
semanticscholar +1 more source
Aminobenzylnaphthols are a class of compounds containing a large aromatic molecular surface which makes them suitable candidates to study the role of C-H...π interactions.
M. Capozzi +2 more
semanticscholar +1 more source
Physical Chemistry, Chemical Physics - PCCP, 2019
The current computational study with density functional theory (DFT) shows that the rate of chemical reactions can be influenced through non-covalent C-H/π interactions between substrates and the solvent.
S. Jain, K. Vanka
semanticscholar +1 more source
The current computational study with density functional theory (DFT) shows that the rate of chemical reactions can be influenced through non-covalent C-H/π interactions between substrates and the solvent.
S. Jain, K. Vanka
semanticscholar +1 more source
Organic Letters, 2015
Density functional theory calculations on a carbocation rearrangement relevant to the biosynthesis of the sesquiterpenoid trefolane A are described, with a focus on the viability of altering the curvature of the potential energy surface through C-H···π ...
Y. Hong, D. Tantillo
semanticscholar +1 more source
Density functional theory calculations on a carbocation rearrangement relevant to the biosynthesis of the sesquiterpenoid trefolane A are described, with a focus on the viability of altering the curvature of the potential energy surface through C-H···π ...
Y. Hong, D. Tantillo
semanticscholar +1 more source