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Byrne, F.P. (author), Nussbaumer, C.M. (author), Savin, E.J. (author), Milescu, R.A. (author), McElroy, C.R. (author), Clark, J.H. (author), van Vugt-Lussenburg, B.M.A. (author), van der Burg, B. (author), Meima, M.Y. (author), Buist, H.E. (author), Kroese, E.D. (author), Hunt, A.J. (author), Farmer, T.J. (author)Three dipolar aprotic solvents were designed to possess high dipolarity and low toxicity: N,N,N′,N′-tetrabutylsuccindiamide (TBSA), N,N′-diethyl-N,N′-dibutylsuccindiamide (EBSA), and N,N′-dimethyl-N,N′-dibutylsuccindiamide (MBSA). They were synthesized catalytically by using a K60 silica catalyst in a solventless system. Their water...article 2020
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Valle da Silva, J.A. (author), Modesto-Costa, L. (author), de Koning, M.C. (author), Borges, I. (author), Costa França, T.C. (author)In this work, quaternary and non-quaternary oximes designed to bind at the peripheral site of acetylcholinesterase previously inhibited by organophosphates were investigated theoretically. Some of those oximes have a large number of degrees of freedom, thus requiring an accurate method to obtain molecular geometries. For this reason, the density...article 2018
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da Silva, J.A.V. (author), Modesto-Costa, L. (author), de Koning, M.C. (author), Borges, I.Jr. (author), França, T.C.C. (author)In this work, quaternary and non-quaternary oximes designed to bind at the peripheral site of acetylcholinesterase previously inhibited by organophosphates were investigated theoretically. Some of those oximes have a large number of degrees of freedom, thus requiring an accurate method to obtain molecular geometries. For this reason, the density...article 2018
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ter Horst, J.H. (author), Geertman, R.M. (author), van der Heijden, A.E.D.M. (author), van Rosmalen, G.M. (author), Prins Maurits Laboratorium TNO (author)A solvent can have a large influence on the crystal morphology. A molecular modeling technique based on the adsorption of solvent molecules on a crystal surface has been used to predict the influence of a solvent on the morphology of RDX. The predicted morphology has been compared with the experimentally found morphology of RDX crystallized from...article 1999