Search Results - "Breneman, C.M."

Substituted naphthalene reaction rates with peroxy-acid treatment: prediction of reactivity using PEST by Shoulder, J.M., Ashenafi, E.L., Breneman, C.M., Nyman, M.C.

“…Persistent organic contaminants in the environment pose an environmental risk due to widespread occurrence and toxic properties. Advanced oxidation processes…”
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A priori Prediction of Adsorption Isotherm Parameters and Chromatographic Behavior in Ion-Exchange Systems by Ladiwala, Asif, Rege, Kaushal, Breneman, Curtis M., Cramer, Steven M., Prausnitz, John M.

“…The a priori prediction of protein adsorption behavior has been a long-standing goal in several fields. In the present work, property-modeling techniques have…”
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Polycyclic aromatic hydrocarbon reaction rates with peroxy-acid treatment: prediction of reactivity using local ionization potential by Shoulder, J.M., Alderman, N.S., Breneman, C.M., Nyman, M.C.

“…Property-Encoded Surface Translator (PEST) descriptors were found to be correlated with the degradation rates of polycyclic aromatic hydrocarbons (PAHs) by the…”
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High-throughput screening and quantitative structure-efficacy relationship models of potential displacer molecules for ion-exchange systems by Mazza, Cecilia B., Rege, Kaushal, Breneman, Curt M., Sukumar, N., Dordick, Jonathan S., Cramer, Steven M.

“…A technique is presented for the high‐throughput screening of ion‐exchange displacers. Potential displacers were employed to displace proteins in parallel…”
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Resonance interactions in acyclic systems. 1. Energies and charge distributions in allyl anions and related compounds by Wiberg, Kenneth B, Breneman, Curtis M, LePage, Teresa J

“…The energies of dissociation of propane to 1-propyl cation and anion and of propene to allyl cation and anion may be satisfactorily reproduced via ab initio…”
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Azines. A theoretical study of .pi.-electron delocalization by Wiberg, Kenneth B, Nakaji, David, Breneman, Curtis M

“…{pi}-electron delocalization in benzene and the azines has been studied theoretically in several ways: via an analysis of the first {pi} {yields} {pi}*…”
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Experimental and theoretical study of the energetics of trialkylsulfonium ions by Deakyne, C.A., Knuth, D.M., Meot-Ner, M., Breneman, C.M., Liebman, J.F.

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Strip mining for molecules by Embrechts, M.J., Arciniegas, F., Ozdemir, M., Momma, M., Breneman, C.M., Lockwood, L., Bennett, K.P., Kewley, R.H.

“…Quantitative structure-activity relationship (QSAR) problems deal with "in-silico" chemical design for the virtual invention of novel pharmaceuticals. The goal…”
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Feature selection for in-silico drug design using genetic algorithms and neural networks by Ozdemir, M., Embrechts, M.J., Arciniegas, F., Breneman, C.M., Lockwood, L., Bennett, K.P.

“…QSAR (quantitative structure activity relationship) is a discipline within computational chemistry that deals with predictive modeling, often for relatively…”
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Bagging neural network sensitivity analysis for feature reduction for in-silico drug design by Embrechts, M.J., Arciniegas, F., Ozdemir, M., Breneman, C.M., Bennett, K., Lockwood, L.

“…This paper illustrates a new approach to sensitivity analysis for feature selection using multiple ensemble neural networks in a bootstrapping mode with…”
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