Published in PLoS ONE, 2020
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Recommended citation: H.M. Deeks, R.K. Walters, S.R. Hare, M.B. O'Connor, A.J. Mulholland, D.R. Glowacki, "Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking." PLoS ONE, 2020.
Published in Chemical Science, 2019
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Recommended citation: S.R. Hare, L.A. Bratholm, D.R. Glowacki, B.K. Carpenter, "Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices." Chemical Science, 2019.
Published in Journal of Chemical Education, 2019
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Recommended citation: D.J. Tantillo, J.B. Siegel, C.M. Saunders, T.A. Palazzo, P.P. Painter, T.E. O'Brien, N.N. Nu{\~{n}}ez, D.H. Nouri, M.W. Lodewyk, B.M. Hudson, S.R. Hare, R.L. Davis, "Computer-Aided Drug Design for Undergraduates." Journal of Chemical Education, 2019.
Published in Journal of the American Chemical Society, 2018
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Recommended citation: Marcus Bl{\"{u}}mel, Shota Nagasawa, Katherine Blackford, Stephanie Hare, Dean Tantillo, Richmond Sarpong, "Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks: Computational Evidence for Dynamically-Controlled Selectivity." Journal of the American Chemical Society, 2018.
Published in Chemical Science, 2018
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Recommended citation: S.R. Hare, A. Li, D.J. Tantillo, "Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions." Chemical Science, 2018.
Published in Organic Letters, 2017
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Recommended citation: Ngiap Lim, Patrick Weiss, Beryl Li, Christina McCulley, Stephanie Hare, Bronwyn Bensema, Teresa Palazzo, Dean Tantillo, Haiming Zhang, Francis Gosselin, "Synthesis of Highly Stereodefined Tetrasubstituted Acyclic All-Carbon Olefins via a Syn-Elimination Approach." Organic Letters, 2017.
Published in Tetrahedron, 2017
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Recommended citation: S.R. Hare, J.M. Farnham, D.J. Tantillo, "Putative biosynthetic cycloadditions en route to the diterpenoid (+)-chatancin." Tetrahedron, 2017.
Published in Pure and Applied Chemistry, 2017
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Recommended citation: Stephanie Hare, Dean Tantillo, "Post-transition state bifucations gain momentum -- current state of the field." Pure and Applied Chemistry, 2017.
Published in Journal of Chemical Education, 2017
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Recommended citation: Stephanie Hare, Dean Tantillo, "Pericyclic or Pseudopericyclic? the Case of an Allylic Transposition in the Synthesis of a Saccharin Derivative." Journal of Chemical Education, 2017.
Published in Journal of the American Chemical Society, 2017
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Recommended citation: S.R. Hare, R.P. Pemberton, D.J. Tantillo, "Navigating Past a Fork in the Road: Carbocation-$pi$ Interactions Can Manipulate Dynamic Behavior of Reactions Facing Post-Transition-State Bifurcations." Journal of the American Chemical Society, 2017.
Published in Chemical Science, 2017
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Recommended citation: S.R. Hare, D.J. Tantillo, "Cryptic post-transition state bifurcations that reduce the efficiency of lactone-forming Rh-carbenoid C-H insertions." Chemical Science, 2017.
Published in Beilstein Journal of Organic Chemistry, 2016
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Recommended citation: S.R. Hare, D.J. Tantillo, "Dynamic behavior of rearranging carbocations - Implications for terpene biosynthesis." Beilstein Journal of Organic Chemistry, 2016.
Published in Journal of Organic Chemistry, 2015
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Recommended citation: S.R. Hare, M. Orman, F. Dewan, E. Dalchand, C. Buzard, S. Ahmed, J.C. Tolentino, U. Sethi, K. Terlizzi, C. Houferak, A.M. Stein, A. Stedronsky, D.M. Thamattoor, D.J. Tantillo, D.C. Merrer, "Experimental and Computational Mechanistic Investigation of Chlorocarbene Additions to Bridgehead Carbene-Anti-Bredt Systems: Noradamantylcarbene-Adamantene and Adamantylcarbene-Homoadamantene." Journal of Organic Chemistry, 2015.