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Submissions from 2017

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A Study of the Conformational Isomerism of 1-Iodobutane by High Resolution Rotational Spectroscopy, Eric A. Arsenault, Daniel A. Obenchain, Thomas A. Blake, S. A. Cooke, and Stewart E. Novick

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Visualizing electromagnetic fields in metals by MRI, Chandrika Sefcikova Chandrashekar, Annadanesh Shellikeri, S. Chandrashekar, Erika A. Taylor, and Deanne M. Taylor

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The Stories Tryptophans Tell: Exploring Protein Dynamics of Heptosyltransferase I from Escherichia coli, Joy M. Cote, Carlos A. Ramirez-Mondragon, Zarek S. Siegel, Daniel J. Czyzyk, Jiali Gao, Yuk Y. Sham, Ishita Mukerji, and Erika A. Taylor

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Dynamic and Energetic Signatures of Adenine Tracts in a rA-dT RNA-DNA Hybrid and in Homologous RNA-DNA, RNA-RNA, and DNA-DNA Double Helices, Yuegao Huang and Irina M. Russu

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The Covalent Interaction Between Dihydrogen and Gold: A Rotational Spectroscopic Study of H2–AuCl, Daniel A. Obenchain, G. S. Grubbs II, Herbert M. Pickett, and Stewart E. Novick

Submissions from 2016

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A Study of 2-Iodobutane by Rotational Spectroscopy, Eric A. Arsenault, Daniel A. Obenchain, Yoon Jeong Choi, Thomas A. Blake, S. A. Cooke, and Stewart E. Novick

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Discrete, Hexagonal Boronate Ester-Linked Macrocycles Related to Two-Dimensional Covalent Organic Frameworks, Anton D. Chavez, Brian J. Smith, Merry K. Smith, Peter A. Beaucage, Brian H. Northrop, and William R. Dichtel

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Methyl Transfer by Substrate Signaling from a Knotted Protein Fold, Thomas Christian, Reiko Sakaguchi, Agata P. Perlinska, Georges Lahoud, Takuhiro Ito, Erika A. Taylor, Shigeyuki Yokoyama, Joanna I. Sulkowska, and Ya-Ming Hou

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Rotational spectroscopy of 2H,3H-perfluoropentane, Chinh H. Duong, Daniel A. Obenchain, S. A. Cooke, and Stewart E. Novick

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Spectroscopic and Computational Investigations of The Thermodynamics of Boronate Ester and Diazaborole Self-Assembly, Alexander R. Goldberg and Brian H. Northrop

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The pure rotational spectrum of a Claisen rearrangement precursor Allyl Phenyl Ether using CP-FTMW spectroscopy, G. S. Grubbs II, Derek S. Frank, Daniel A. Obenchain, S. A. Cooke, and Stewart E. Novick

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Rotational spectra and nitrogen nuclear quadrupole coupling for the cyanoacetylene dimer: HCCCN...HCCCN, Lu Kang, Philip Davis, Ian Dorell, Kexin Li, Adam Daly, Stewart E. Novick, and Stephen G. Kukolich

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A Beginner’s Guide to Pickett’s SPCAT/SPFIT, Stewart E. Novick

Young Career Focus: Professor Brian Northrop, Synform

Submissions from 2015

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Improving alternate lignin catabolite utilization of LigAB from Sphingobium sp. strain SYK-6 through site directed mutagenesis, Kevin Patrick Barry, Erin Francis Cohn, Abraham Ngu, and Erika A. Taylor

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Exploring allosteric activation of LigAB from Sphingobium sp. strain SYK-6 through kinetics, mutagenesis and computational studies, K. P. Barry, A. Ngu, E. F. Cohn, J. M. Cote, A. M. Burroughs, J. P. Gerbino, and Erika A. Taylor

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Catalytic, Asymmetric, Aldol/O-Conjugate Addition Sequence for the Construction of Highly Substituted Furanoids, Michael A. Calter and A. Korotkov

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Sucralose Destabilization of Protein Structure, L. Chen, N. Shukla, I. Cho, E. Cohn, Erika A. Taylor, and Christina M. Othon

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A Study of the Monohydrate and Dihydrate Complexes of Perfluoropropionic Acid Using Chirped-Pulse Fourier Transform Microwave (CP-FTMW) Spectroscopy, G. S. Grubbs II, Daniel A. Obenchain, Derek S. Frank, Stewart E. Novick, S. A. Cooke, Agapito Serrato III, and Wei Lin

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Internal dynamics in the molecular complex of CF3CN and H2O, Wei Lin, Anan Wu, Xin Lu, Xiao Tang, Daniel A. Obenchain, and Stewart E. Novick

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Cloning and characterization of the Escherichia coli Heptosyltransferase III: Exploring substrate specificity in lipopolysaccharide core biosynthesis, J. Mudapaka and E. A. Taylor

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The position of deuterium in HOD—NNO as determined by structural and nuclear quadrupole coupling constants, Daniel A. Obenchain, Derek S. Frank, Stewart E. Novick, and William Klemperer

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A New Covalent Inhibitor of Class C β-Lactamases Reveals Extended Active Site Specificity, R. Tilvawala, M. Cammarata, S. A. Adediran, Jennifer S. Brodbelt, and Rex F. Pratt

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Use of the thiophenesulfonyl protecting group in the catalytic, asymmetric synthesis of unprotected β-lactams, Y. Wang and Michale A. Calter

Submissions from 2014

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Neutral β-Lactams Inactivate High Molecular Mass Penicillin-Binding Proteins of Class B1, Including PBP2a of MRSA, K. Dave, T. Palzkill, and Rex F. Pratt

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Interactions of “Bora-Penicilloates” with Serine β-Lactamases and DD-Peptidases, L. Dzhekieva, S. A. Adediran, and Rex F. Pratt

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Electrogenerated Reactive Species, Albert J. Fry

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Electrosynthesis Using Modified Electrodes, Albert J. Fry

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H2—AgCl: A spectroscopic study of a dihydrogen complex, G. S. Grubbs II, D. A. Obenchain, H. M. Pickett, and Stewart E. Novick

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Fluorination Effects on the Shapes of Complexes of Water with Ethers: A Rotational Study of Trifluoroanisole–Water, Q. Gu, L. Spada, M. Vallejo-López, L. Kang, Stewart E. Novick, and W. Caminati

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Electronic and Cationic Spectroscopy of 9-Hydroxy-9-fluorene Carboxylic Acid, Q. Gu, C. O. Trindle, and J. L. Knee

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The shape of trifluoromethoxybenzene, L. Kang, Stewart E. Novick, Q. Gu, L. Spada, M. Vallejo-López, and W. Caminati

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Microwave Spectra and Structure of the Argon–Cyclopentanone and Neon–Cyclopentanone van der Waals Complexes, W. Lin, A. H. Brooks, A. J. Minei, Stewart E. Novick, and W. C. Pringle

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Measurement of the J = 1-0 pure rotational transition in excited vibrational states of X1Σ thorium (II) oxide, ThO, B. E. Long and Stewart E. Novick

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Finding and Characterizing the Complexes of Drug Like Molecules with Quadruplex DNA: Combined Use of an Enhanced Hydroxyl Radical Cleavage Protocol and NMR, H. Ranpura, D. Bialonska, and Philip H. Bolton

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A Computational Study of RXHn X–H Bond Dissociation Enthalpies, K. B. Wiberg and George A. Petersson

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Site-Resolved Structural Energetics of the T7 Concatemer Junction, J. Zhang and Irina M. Russu

Submissions from 2013

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Escherichia coli Heptosyltransferase I: Investigation of Protein Dynamics of a GT-B Structural Enzyme, D. J. Czyzyk, S. S. Sawant, C. A. Ramirez-Mondragon, Manju M. Hingorani, and Erika A. Taylor

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Selective Oxidation of an Electronically Unsymmetrical Distyrylbenzene at Either of Two Sites, Anthony P. Davis and Albert J. Fry

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Inhibition of dd-Peptidases by a Specific Trifluoroketone: Crystal Structure of a Complex with the Actinomadura R39 dd-Peptidase, L. Dzhekieva, S. A. Adediran, R. Herman, F. Kerff, C. Duez, P. Charlier, E. Sauvage, and Rex F. Pratt

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Opening dynamics of 8-oxoguanine in DNA, A. E. Every and Irina M. Russu

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Probing the Chemical Nature of Dihydrogen Complexation to Transition Metals, a Gas Phase Case Study: H2–CuF, D. J. Frohman, G. S. Grubbs II, Z. Yu, and Stewart E. Novick

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Rotational Spectrum and Structure of Cyclohexene Oxide and the Argon–Cyclohexene Oxide van der Waals Complex, D. J. Frohman, Stewart E. Novick, and W. C. Pringle

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Computational Studies of Ion Pairing. 7. Ion-Pairing and Association Effects between Tetraalkylammonium Ions and Nitrobenzene Redox Species. “Ion Pairing” to Neutral Substances, Albert J. Fry

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Computational Studies of Ion Pairing. 8. Ion Pairing of Tetraalkylammonium Ions to Nitrosobenzene and Benzaldehyde Redox Species. A General Binding Motif for the Interaction of Tetraalkylammonium Ions with Benzenoid Species, Albert J. Fry

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Computational studies of ion pairing. 9. The “steric” effect of tetraalkylammonium ions with electrochemically generated anions is not steric, Albert J. Fry

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Electrochemical and Quantum Chemical Investigation of Tetranitrocalix[4]arenes: Molecules with Multiple Redox Centers, A. Liška, P. Vojtíšek, Albert J. Fry, and J. Ludvík

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Detection of Nitrogen-Protonated Nitrous Oxide (HNNO+) by Rotational Spectroscopy, M. C. McCarthy, O. Martinez Jr., K. N. Crabtree, V. Lattanzi, Stewart E. Novick, and S. Thorwirth

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Dual Substrate Specificity of Bacillus subtilis PBP4a, V. V. Nemmara, S. A. Adediran, K. Dave, C. Duez, and Rex F. Pratt

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Streptomyces R61 d-Ala-d-Ala Carboxypeptidase, Rex F. Pratt and J. M. Frère

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CCSD(T)/CBS atomic and molecular benchmarks for H through Ar, D. S. Ranasinghe and George A. Petersson

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Aogacillins A and B Produced by Simplicillium sp. FKI-5985: New Circumventors of Arbekacin Resistance in MRSA, K. Takata, M. Iwatsuki, T. Yamamoto, T. Shirahata, K. Nonaka, R. Masuma, Y. Hayakawa, H. Hanaki, Y. Kobayashi, George A. Petersson, S. Ōmura, and K. Shiomi

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Covalent Inhibition of Serine β-Lactamases by Novel Hydroxamic Acid Derivatives, R. Tilvawala and Rex F. Pratt

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Kinetics of Action of a Two-Stage Pro-Inhibitor of Serine β-Lactamases, R. Tilvawala and Rex F. Pratt

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Corrigendum to: “Microwave spectrum and structure of the polar N2O dimer”, N. R. Walker, A. J. Minei, Stewart E. Novick, and A. C. Legon

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Substituent Effects on O–H Bond Dissociation Enthalpies: A Computational Study, K. B. Wilberg, G. B. Ellison, J. M. McBride, and George A. Petersson

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Communication: The ionization spectroscopy of mixed carboxylic acid dimers, Z. Yang, Q. Gu, C. O. Trindle, and Joseph L. Knee

Submissions from 2012

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Crossover inhibition as an indicator of convergent evolution of enzyme mechanisms: A β-lactamase and a N-terminal nucleophile hydrolase, S. A. Adediran, G. Lin, R. B. Pelto, and Rex F. Pratt

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A Density Functional with Spherical Atom Dispersion Terms, A. Austin, George A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalamani, and K. Throssell

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Measurement and analysis of the pure rotational spectra of tin monochloride, SnCl, using laser ablation equipped chirped pulse and cavity Fourier transform microwave spectroscopy, G. S. Grubbs II, D. J. Frohman, Stewart E. Novick, and S. A. Cooke

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Methyl group internal rotation and the choice of Hamiltonian for the rotational spectrum of 1,1-difluoroacetone, G. S. Grubbs II, P. Groner, Stewart E. Novick, and S. A. Cooke

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Bis-trifluoromethyl Effect: Doubled Transitions in the Rotational Spectra of Hexafluoroisobutene, (CF3)2C═CH2, G. S. Grubbs II, Stewart E. Novick, W. C. Pringle, J. Laane, E. J. Ocola, and S. A. Cooke

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The rotational spectrum of perfluoropropionic acid, G. S. Grubbs II, A. Serrato III, D. A. Obenchain, S. A. Cooke, Stewart E. Novick, and W. Lin

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Zero kinetic energy photoelectron spectroscopy of tryptamine and the dissociation pathway of the singly hydrated cation cluster, Q. Gu and Joseph L. Knee

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Communication: Frequency shifts of an intramolecular hydrogen bond as a measure of intermolecular hydrogen bond strengths, Q. Gu, C. Trindle, and Joseph L. Knee

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The microwave spectra of the weakly bound complex between carbon monoxide and cyanoacetylene, OC HCCCN, L. Kang and Stewart E. Novick

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Competing Reaction Pathways in the Anodic Oxidation of Diphenylacetaldehyde: Differentiation by 18O Isotopic Labeling, R. L. Merzel and Albert J. Fry

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Applying 6-Methylisoxanthopterin-Enhanced Fluorescence To Examine Protein–DNA Interactions in the Picomolar Range, A. Moreno, Joseph L. Knee, and Ishita Mukerji

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Kinetics and stereochemistry of hydrolysis of an N-(phenylacetyl)-α-hydroxyglycine ester catalyzed by serine β-lactamases and DD-peptidases, R. B. Pelto and Rex F. Pratt

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β-Lactamase Inhibitors: Non-β-Lactams, Rex F. Pratt

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4-Quinolones as Noncovalent Inhibitors of High Molecular Mass Penicillin-Binding Proteins, A. G. Shilabin, L. Dzhekieva, P. Misra, B. Jayaram, and Rex F. Pratt