Search Results - "Kanters, René"

cluster: Searching for Unique Low Energy Minima of Structures Using a Novel Implementation of a Genetic Algorithm by Kanters, René P. F, Donald, Kelling J

“…A new flexible implementation of a genetic algorithm for locating unique low energy minima of isomers of clusters is described and tested. The strategy…”
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FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning by de Oliveira, César, Leswing, Karl, Feng, Shulu, Kanters, René, Abel, Robert, Bhat, Sathesh

“…Significant improvements have been made in the past decade to methods that rapidly and accurately predict binding affinity through free energy perturbation…”
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Formation of Covalently Bonded Polycyclic Hydrocarbon Ions by Intracluster Polymerization of Ionized Ethynylbenzene Clusters by Momoh, Paul O, Attah, Isaac K, El-Shall, M. Samy, Kanters, René P. F, Pinski, John M, Abrash, Samuel A

“…Here we report a detailed study aimed at elucidating the mechanism of intracluster ionic polymerization following the electron impact ionization of van der…”
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An ab Initio Exploration of the Bergman Cyclization by Luxon, Adam R, Orms, Natalie, Kanters, René, Krylov, Anna I, Parish, Carol A

“…The Bergman cyclization is an important reaction in which an enediyne cyclizes to produce a highly reactive diradical species, p-benzyne. Enediyne motifs are…”
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Preparation of indole containing building blocks for the regiospecific construction of indole appended pyrazoles and pyrroles by Gupton, John T., Telang, Nakul, Gazzo, Dominic F., Barelli, Peter J., Lescalleet, Kristin E., Fagan, Jonathan W., Mills, Brandon J., Finzel, Kara L., Kanters, Rene P.F., Crocker, Kyle R., Dudek, Sean T., Lariviere, Corinne M., Smith, Stanton Q., Keertikar, Kartik M.

“…The preparation of an indole appended vinamidinium salt, an indole appended vinylogous amide and an indole appended chloroenal are described. The subsequent…”
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Chem 111: A General Education Course in Organic Structure Determination by Clough, Stuart C, Kanters, René P. F, Goldman, Emma W

“…A course in organic structure determination has proven to be effective in addressing the general education science requirement for liberal arts and business…”
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The application of vinylogous iminium salt derivatives to the synthesis of Ningalin B hexamethyl ether by Gupton, John T, Clough, Stuart C, Miller, Robert B, Lukens, John R, Henry, Charlotte A, Kanters, René P.F, Sikorski, James A

“…A vinylogous iminium salt derivative has been used to prepare a 2,3,4-trisubstituted pyrrole synthon in a regioselective, efficient and convenient manner. This…”
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The application of vinylogous iminium salt derivatives to efficient formal syntheses of the marine alkaloids lamellarin G trimethyl ether and ningalin B by Gupton, John T., Giglio, Benjamin C., Eaton, James E., Rieck, Elizabeth A., Smith, Kristin L., Keough, Matthew J., Barelli, Peter J., Firich, Lauren T., Hempel, Jonathan E., Smith, Timothy M., Kanters, Rene P.F.

“…Studies directed at the synthesis of lamellarin G trimethyl ether and ningalin B via vinylogous iminium salt derivatives are described. The successful strategy…”
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The application of ( Z)-3-aryl-3-haloenoic acids to the synthesis of ( Z)-5-benzylidene-4-arylpyrrol-2(5 H)-ones by Gupton, John T., Telang, Nakul, Banner, Edith J., Kluball, Emily J., Hall, Kayleigh E., Finzel, Kara L., Jia, Xin, Bates, Spencer R., Welden, R. Scott, Giglio, Benjamin C., Eaton, James E., Barelli, Peter J., Firich, Lauren T., Stafford, John A., Coppock, Matthew B., Worrall, Eric F., Kanters, Rene P.F., Keertikar, Kerry, Osterman, Rebecca

“…Studies directed at the synthesis of ( Z)-5-benzylidene-4-arylpyrrol-2(5 H)-ones from ( Z)-3-aryl-3-haloenoic acids are described. The successful strategy…”
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Further studies on vinamidinium salt amine exchange reactions, borohydride reductions, and subsequent transformations by Gupton, John T., Telang, Nakul, Jia, Xin, Giglio, Benjamin C., Eaton, James E., Barelli, Peter J., Hovaizi, Mona, Hall, Kayleigh E., Welden, R. Scott, Keough, Matthew J., Worrall, Eric F., Finzel, Kara L., Kluball, Emily J., Kanters, Rene P.F., Smith, Timothy M., Smith, Stanton Q., Nunes, Shane R., Wright, Mathew T., Birnstihl, Jennifer M.

“…Studies directed at the amine exchange reaction of vinamidinium salts followed by sodium borohydride reduction to secondary and tertiary allylic amines are…”
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The application of vinylogous iminium salt derivatives and microwave accelerated Vilsmeier–Haack reactions to efficient relay syntheses of the polycitone and storniamide natural products by Gupton, John T., Banner, Edith J., Sartin, Melissa D., Coppock, Matthew B., Hempel, Jonathan E., Kharlamova, Anastasia, Fisher, Daniel C., Giglio, Ben C., Smith, Kristin L., Keough, Matt J., Smith, Timothy M., Kanters, Rene P.F., Dominey, Raymond N., Sikorski, James A.

“…Studies directed at the synthesis of polycitone and storniamide natural products via vinylogous iminium salts and microwave accelerated Vilsmeier–Haack…”
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The application of vinylogous iminium salt derivatives to an efficient synthesis of the pyrrole containing alkaloids Rigidin and Rigidin E by Gupton, John T., Banner, Edith J., Scharf, Austin B., Norwood, Bradley K., Kanters, Rene P.F., Dominey, Raymond N., Hempel, Jonathan E., Kharlamova, Anastasia, Bluhn-Chertudi, Itta, Hickenboth, Charles R., Little, Barrett A., Sartin, Melissa D., Coppock, Matthew B., Krumpe, Keith E., Burnham, Bruce S., Holt, Herman, Du, Karen X., Keertikar, Kartik M., Diebes, Anthony, Ghassemi, Shahnaz, Sikorski, James A.

“…Studies directed on the synthesis of the pyrrole containing marine natural products Rigidin and Rigidin E via vinylogous iminium salts are described. The…”
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The application of vinylogous iminium salt derivatives to efficient formal syntheses of the marine akaloids lamellarin G trimethyl ether and ningalin B by Gupton, John T, Giglio, Benjamin C, Eaton, James E, Rieck, Elizabeth A, Smith, Kristin L, Keough, Matthew J, Barelli, Peter J, Firich, Lauren T, Hempel, Jonathan E, Smith, Timothy M, Kanters, Rene P F

“…Studies directed at the synthesis of lamellarin G trimethyl ether and ningalin B via vinylogous iminium salt derivatives are described. The successful strategy…”
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Application of vinylogous carbamates and vinylogous aminonitriles to the regiospecific synthesis of uniquely functionalized pyrroles and quinolones by Gupton, John T., Crawford, Evan, Mahoney, Matt, Clark, Evan, Curry, Will, Lane, Annie, Shimozono, Alex, Moore-Stoll, Veronica, Elofson, Kristen, Juekun, Wen, Newton, Micah, Yeudall, Scott, Jaekle, Elizabeth, Kanters, Rene, Sikorski, James A.

“…Pyrroles and quinolones represent core structures, which are routinely found in both natural and synthetic bioactive substances. Consequently, the development…”
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Further studies on the application of vinylogous amides and β-halovinylaldehydes to the regiospecific synthesis of unsymmetrical, polyfunctionalized 2,3,4- and 1,2,3,4- substituted pyrroles by Gupton, John T., Shimozono, Alex, Crawford, Evan, Ortolani, Joe, Clark, Evan, Mahoney, Matt, Heese, Campbell, Noble, Jeffrey, Mandry, Carlos Perez, Kanters, Rene, Dominey, Raymond N., Goldman, Emma W., Sikorski, James A., Fisher, Daniel C.

“…Highly functionalized pyrroles with appropriate regiochemical functionality represent an important class of marine natural products and potential drug…”
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A nickel(II) dithia dioxime derived macrocycle by Pavlishchuk, Vitaly V, Addison, Anthony W, Butcher, Raymond J, Kanters, Rene P. F

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Extension of β-chloroenals to ethyl 5-chloro-2,4-pentadienoates using Wadsworth–Emmons reactions: subsequent conversions to 5-aryl-5-chloro-2,4-pentadienoic acids and 5-aryl-2-penten-4-ynoic acids by Clough, Stuart C., Gupton, John T., Driscoll, David R., Griffin, Katherine A., Hewitt, Alisa M., Hudson, Matthew S., Ligali, S. Adepeju, Mulcahy, Seann P., Roberts, Matthew N., Miller, Robert B., Belachew, Tsegahiwot T., Kamenova, Ivanka D., Kanters, René P.F., Norwood, Bradley K.

“…Convenient routes from ( Z)-3-aryl-3-chloroenals to (2 E,4 Z)-5-aryl-5-chloro-2,4-pentadienoates and (2 E)-5-aryl-2-penten-4-ynoates are described. The…”
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Closed-shell electronic requirements for condensed clusters of the group 11 elements by Lin, Zhenyang, Kanters, Rene P. F, Mingos, D. Michael P

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The application of vinylogous iminium salt derivatives to an efficient relay synthesis of the pyrrole containing alkaloids polycitone A and B by Gupton, John T., Miller, Robert B., Krumpe, Keith E., Clough, Stuart C., Banner, Edith J., Kanters, Rene P.F., Du, Karen X., Keertikar, Kartik M., Lauerman, Nicholas E., Solano, John M., Adams, Bret R., Callahan, Daniel W., Little, Barrett A., Scharf, Austin B., Sikorski, James A.

“…A new and efficient relay synthesis of the marine natural products polycitone A and B is described. The new strategy relies on the formation of…”
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Recognition of toroidal and spheroidal geometry in metal clusters by Kanters, Ren P. F., Steggerda, J. J.

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