Publications

Aggregation State of Synergistic Antimicrobial Peptides

 J. M. Remington, C. Liao, M. Sharafi, E. J. Ste.Marie, J. B. Ferrell, R. J. Hondal, M. J. Wargo, S. T. Schneebeli, J. Li*, J. Phys. Chem. Lett. 2020, 11, 9501–9506.

Chiral Auxiliaries for Stereoselective Electrophilic Aromatic Substitutions

 M. Sharafi, J. P. Campbell, K. E. Murphy, R. O. Brown, S. T. Schneebeli*, Synlett (Synpacts) 2020, ASAP, DOI: 10.1055/s-0040-1707296.

Selective Monofunctionalization Enabled by Reaction History-Dependent Communication in Catalytic Rotaxanes

 S. C. Rajappan, D. R. McCarthy, J. P. Campbell, J. B. Ferrell, M. Sharafi, O. Ambrozaite, J. Li*, S. T. Schneebeli*, Angew. Chem. Int. Ed. 2020, 59, 16668–16674.

Size-Selective Catalytic Polymer Acylation with a Molecular Tetrahedron

 M. Sharafi, K. T. McKay, M. Ivancic, D. R. McCarthy, N. Dudkina, K. E. Murphy, S. C. Rajappan, J. P. Campbell, Y. Shen, A. R. Badireddy, J. Li*, S. T. Schneebeli*, Chem (Cell Press) 2020, 6, 1469–1494.

Machine Learning in a Molecular Modeling Course for Chemistry, Biochemistry, and Biophysics Student

 J. M. Remington, J. B. Ferrell, M. Zorman, A. Petrucci,S. T. Schneebeli, J. Li*, Biophysicist 2020, Accepted, In Press.

Precise Molecular Shape Control of Linear and Branched Strips with Chirality-Assisted Synthesis

 J. P. Campbell, M. Sharafi, K. E. Murphy, J. L. Bocanegra, S. T. Schneebeli*, Supramol. Chem. 2019, 80, 565–574, Special Issue on 'Emerging Supramolecular Chemists in North America'.

Chemical Exploration with Virtual Reality in Organic Teaching Laboratories

 J. B. Ferrell, J. P. Campbell, D. R. McCarthy, K. T. McKay, M. Hensinger, R. Srinivasan, X. Zhao, A. Wurthmann, J. Li*, S. T. Schneebeli*, J. Chem. Educ. 2019, 96, 1961–1966.

A Top-Down Multiscale Approach to Simulate Peptide Self-Assembly from Monomers

 X. Zhao, C. Liao, Y. Ma, J. B. Ferrell, S. T. Schneebeli, J. Li*, J. Chem. Theory Comput. 2019, 15, 1514–1522.

Enantioselective Electrophilic Aromatic Nitration — A Chiral Auxiliary Approach

 J. P. Campbell, S. C. Rajappan, T. J. Jaynes, M. Sharafi, Y. Ma, J. Li, S. T. Schneebeli*, Angew. Chem. Int. Ed. 2019, 58, 1035–1040.

Targeting the PAC1 Receptor for Neurological and Metabolic Disorders

 C. Liao, M. Poujol de Molliens, S. T. Schneebeli, M. Brewer, G. Song, D. Chatenet, K. M. Braas, V. May*, J. Li*, Curr. Top. Med. Chem. 2019, 19, 1399–1417.

The Effect of Large Electrolyte Anions on the Sequential Oxidations of Bis(fulvalene)diiron Attached to Glassy Carbon by an Ethynyl Linkage

 M. V. Sheridan, P. Gamm, S. T. Schneebeli, R. Breuer, M. Schmittel, W. E. Geiger*, Langmuir 2018, 34, 1327–1339.

Crystal Packing-driven Enrichment of Atropoisomers

 M. Sharafi, J. P. Campbell, S. C. Rajappan, N. Dudkina, D. L. Gray, T. J. Woods, J. Li, S. T. Schneebeli*, Angew. Chem. Int. Ed. 2017, 56, 7097–7081.

Precise Through-space Control of an Abiotic Electrophilic Aromatic Substitution Reaction

 K. E. Murphy, J. L. Bocanegra, X. Liu, H.-Y. K. Chau, P. C. Lee, J. Li, S. T. Schneebeli*, Nature Commun. 2017, 8, 14840.

Capturing the Multiscale Dynamics of Membrane Protein Complexes with All-Atom, Mixed-Resolution, and Coarse-Grained Models

 C. Liao, X. Zhao, J. Liu, S. T. Schneebeli, J. C. Shelley, J. Li*, Phys. Chem. Chem. Phys. 2017, 19, 9181–9188.

Controlled Self-Assembly Inside C-Shaped Polyaromatic Strips

 M. Sharafi, Z. J. Weinert, I. M. Cohen, C. Liao, M. Ivancic, J. Li*, and S. T. Schneebeli*, Synlett 2016, 27, 2145–2149, Special Issue. Cluster Report on the 'Synthesis of Non-planar Polyaromatic Compounds'.

Anodic Methods for Covalent Attachment of Ethynylferrocenes to Electrode Surfaces: Comparison of Ethynyl Activation Processes

 M. V. Sheridan, K. Lam, M. Sharafi, and S. T. Schneebeli*, W. E. Geiger*, Langmuir 2016, 32, 1645–1657.

Regulating Molecular Recognition with C-Shaped Strips Attained by Chirality-Assisted Synthesis

 X. Liu, Z. J. Weinert, M. Sharafi, C. Liao, J. Li*, and S. T. Schneebeli*, Angew. Chem. Int. Ed. 2015, 54, 12772–12776.

Melittin Aggregation in Aqueous Solutions: Insight from Molecular Dynamics Simulations

 C. Liao, M. E. Selvan, J. Zhao, J. L. Slimovitch, S. T. Schneebeli, M. Shelley, J. C. Shelley, and J. Li*, J. Phys. Chem. B 2015, 119, 10390–10398.

Postdoctoral and Graduate Publications

Cooperative Reactivity in an Extended-Viologen-Based Cyclophane

 E. J. Dale, D. P. Ferris, N. A. Vermeulen, J. J. Henkelis, I. Popovs, M. Juríček, J. C. Barnes, S. T. Schneebeli*, and J. F. Stoddart*, J. Am. Chem. Soc. 2016, 138, 3667–3670.

Ultrafast Photoinduced Symmetry-Breaking Charge Separation and Electron Sharing in Perylenediimide Molecular Triangles

 Y. Wu, R. M. Young, M. Frasconi, S. T. Schneebeli, P. Spenst, D. M. Gardner, K. E. Brown, F. Würthner*, J. F. Stoddart*, and M. R. Wasielewski*, J. Am. Chem. Soc. 2015, 137, 13236–13239.

An Artificial Molecular Pump

 C. Cheng, P. R. McGonigal, S. T. Schneebeli, H. Li, N. A. Vermeulen, C. Ke, and J. F. Stoddart*, Nature Nanotech. 2015, 10, 547–553.

Controlling Association Kinetics in the Formation of Donor-Acceptor Pseudorotaxanes

 P. R. McGonigal, H. Li, C. Cheng, S. T. Schneebeli, M. Frasconi, L. S. Witus, and J. F. Stoddart*, Tetrahedron Lett. 2015, 56, 3591–3594.

Synthesis and Structural Data of Tetrabenzo[8]circulene

 R. W. Miller, A. K. Duncan, S. T. Schneebeli, D. L. Gray, and A. C. Whalley*, Chem. Eur. J. 2014, 20, 3705–3711.

Assembly of Supramolecular Nanotubes from Molecular Triangles and 1,2-Dihalohydrocarbons

 Z. Liu, G. Liu, Y. Wu, D. Cao, J. Sun, S. T. Schneebeli, M. S. Nassar, C. A. Mirkin, and J. F. Stoddart*, J. Am. Chem. Soc. 2014, 136, 16651–16660.

Functionalizing Pillar[n]arenes

 N. L. Strutt, H. Zhang, S. T. Schneebeli, and J. F. Stoddart*, Acc. Chem. Res. 2014, 47, 2631–2642.

Electron Delocalization in a Rigid Cofacial Naphthalene-1,8:4,5-bis(dicarboximide) Dimer

 Y. Wu, M. Frasconi, D. M. Gardner, P. R. McGonigal, S. T. Schneebeli, M. R. Wasielewski*, and J. F. Stoddart*, Angew. Chem. Int. Ed. 2014, 53, 9476–9481.

Amino-functionalized Pillar[5]arene

 N. L. Strutt, H. Zhang, S. T. Schneebeli, and J. F. Stoddart*, Chem. Eur. J. 2014, 20, 10996–11004.

A Square-Planar Tetracoordinate Oxygen-Containing Ti4O17 Cluster Stabilized by Two 1,1'-Ferrocenedicarboxylato Ligands

 Z. Liu, J. Lei, M. Frasconi, X. Li, D. Cao, Z. Zhu, S. T. Schneebeli, G. C. Schatz, and J. F. Stoddart*, Angew. Chem. Int. Ed. 2014, 53, 9193–9197.

Redox Switchable Daisy Chain Rotaxanes Driven by Radical-Radical Interactions

 C. J. Bruns, M. Frasconi, J. Iehl, K. J. Hartlieb, S. T. Schneebeli, C. Cheng, S. I. Stupp*, and J. F. Stoddart*, J. Am. Chem. Soc. 2014, 136, 4714–4723.

Second-Sphere Coordination Revisited

 Z. Liu, S. T. Schneebeli, and J. F. Stoddart*, Chimia 2014, 68, 315–320.

Gated Electron Sharing within Naphthalene Diimide-based Oligorotaxanes

 A.-J. Avestro, D. M. Gardner, N. A. Vermeulen, E. A. Wilson, S. T. Schneebeli, A. C. Whalley, M. E. Belowich, R. Carmieli, M. R. Wasielewski*, and J. F. Stoddart*, Angew. Chem. Int. Ed. 2014, 53, 4442–4449.

An Electrochemically and Thermally Switchable Donor-Acceptor [c2]Daisy Chain Rotaxane

 C. J. Bruns, J. Li, M. Frasconi, S. T. Schneebeli, J. Iehl, H.-P. Jacquot de Rouville, S. I. Stupp, G. A. Voth*, and J. F. Stoddart*, Angew. Chem. Int. Ed. 2014, 53, 1953–1958.

Topological Isomerism in a Chiral Handcuff Catenane

 K. J. Hartlieb, A. K. Blackburn, S. T. Schneebeli, R. S. Forgan, A. A. Sarjeant, C. L. Stern, D. Cao, and J. F. Stoddart*, Chem. Sci. 2014, 5, 90–100.

The Topological and Chemical Implications of Introducing Oriented Rings to [3]Catenanes

 R. S. Forgan, A. K. Blackburn, M. M. Boyle, S. T. Schneebeli, and J. F. Stoddart*, Supramol. Chem. 2014, 26, 192–201.

Electron Sharing and Anion-π Recognition in Molecular Triangular Prisms

 S. T. Schneebeli, M. Frasconi, Z. Liu, Y. Wu, D. M. Gardner, N. L. Strutt, C. Cheng, R. Carmieli, M. R. Wasielewski, and J. F. Stoddart*, Angew. Chem. Int. Ed. 2013, 52, 13100–13104.

Stereochemical Inversion in Difunctionalised Pillar[5]arenes

 N. L. Strutt, S. T. Schneebeli, and J. F. Stoddart*, Supramol. Chem. 2013, 25, 596–608.

Asararenes — A Family of Large Aromatic Macrocycles

 S. T. Schneebeli, C. Cheng, K. J. Hartlieb, N. L. Strutt, A. A. Sarjeant, C. L. Stern, and J. Fraser Stoddart*, Chem. Eur. J. 2013, 19, 3860–3868.

Probing the Conductance Superposition Law in Single-Molecule Circuits with Parallel Paths

 H. Vazquez, R. Skouta, S. T. Schneebeli, M. Kamenetska, R. Breslow*, L. Venkataraman*, and M. S. Hybertsen*, Nature Nanotech. 2012, 7, 663–667.

The Chameleonic Nature of Diazaperopyrenium Recognition Processes

 A. N. Basuray, H.-P. Jacquot de Rouville, K. J. Hartlieb, T. Kikuchi, N. L. Strutt, C. J. Bruns, M. W. Ambrogio, A.-J. Avestro, S. T. Schneebeli, A. C. Fahrenbach, and J. F. Stoddart*, Angew. Chem. Int. Ed. 2012, 51, 11872–11877.

High-Contrast Photopatterning of Photoluminescence within Quantum Dot Films through Degradation of a Charge-Transfer Quencher

 M. Tagliazucchi, V. A. Amin, S. T. Schneebeli, J. F. Stoddart, and E. A. Weiss*, Adv. Mater. 2012, 24, 3617–3621.

Polarized Raman Spectroscopy of Oligothiophene Crystals To Determine Unit Cell Orientation

 J. C. Heckel, A. L. Weisman, S. T. Schneebeli, M. L. Hall, L. J. Sherry, S. M. Stranahan, K. H. DuBay, R. A. Friesner*, and K. A. Willets*, J. Phys. Chem. A 2012, 116, 6804–6816.

Structure-Property Relationships in Molecular Wires

 R. Breslow* and S. T. Schneebeli, Tetrahedron 2011, 67, 10171–10178.

Highly Conducting π-Conjugated Molecular Junctions Covalently Bonded to Gold Electrodes

 W. Chen, J. R. Widawsky, H. Vazquez, S. T. Schneebeli, M. S. Hybertsen*, R. Breslow*, and L. Venkataraman*, J. Am. Chem. Soc. 2011, 133, 17160–17163.

IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism

 J. Li, S. T. Schneebeli, J. Bylund, R. Farid, and R. A. Friesner*, J. Chem. Theory Comput. 2011, 7, 3829–3845.

In situ Formation of Highly Conducting Covalent Au-C Contacts for Single-Molecule Junctions

 Z. Cheng, R. Skouta, H. Vazquez, J. R. Widawsky, S. T. Schneebeli, W. Chen, M. S. Hybertsen*, R. Breslow*, and L. Venkataraman*, Nature Nanotech. 2011, 6, 353–357.

Parameterization of a B3LYP specific Correction for Dispersion Interactions on a Gigantic Dataset of CCSD(T) Quality Non-Covalent Interaction Energies

 S. T. Schneebeli, A. D. Bochevarov, and R. A. Friesner*, J. Chem. Theory Comput. 2011, 7, 658–668.

Single-Molecule Conductance through Multiple π-π-Stacked Benzene Rings Determined with Direct Electrode-to-Benzene Ring Connections

 S. T. Schneebeli, M. Kamenetska, Z. Cheng, R. Skouta, R. A. Friesner, L. Venkataraman*, and R. Breslow*, J. Am. Chem. Soc. 2011, 133, 2136–2139.

The Electrical Properties of Biphenylenes

 S. T. Schneebeli, M. Kamenetska, F. Foss, H. Vazquez, R. Skouta, M. S. Hybertsen*, L. Venkataraman*, and R. Breslow*, Org. Lett. 2010, 12, 4114–4117.

Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations

 S. T. Schneebeli, M. L. Hall, R. Breslow*, and R. A. Friesner*, J. Am. Chem. Soc. 2009, 131, 3965–3973.