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2005

Mechanistic Studies on Enzyme-Catalyzed Phosphoryl Transfer, Alvan C. Hengge; Advances in Physical Organic Chemistry

Secondary Isotope Effects, Alvan C. Hengge; Isotope Effects in Chemistry and Biology

Physical Organic Perspectives on Phospho Group Transfer fromPhosphates and Phosphinates, Alvan C. Hengge and I. Onyido; Current Organic Chemistry

Stepwise Hydration of Ionized Aromatics. Energies and Structures of the Hydrated Benzene Cation, and the Mechanism of Deprotonation Reactions, Yehia M. Ibrahim, Michael Meot-Ner, Edreese H. Alshraeh, M. Samy El-Shall, and Steve Scheiner; Journal of the American Chemical Society

Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, Zn, M.-S. Liao, J. D. Watts, M.-J. Huang, S. M. Gorun, T. Kar, and Steve Scheiner; Journal of Chemical Theory and Computation

A Concerted Mechanism for the Transferof the Thiophosphinoyl Group from Aryl Dimethylphosphinothioate Esters to OxyanionicNucleophiles in Aqueous Solution, Ikenna Onyido, Krzysztof Swierczek, Jamie Purcell, and Alvan C. Hengge; Journal of the American Chemical Society

The Thermodynamics of Phosphate versus Phosphorothioate EsterHydrolysis, Jamie Purcell and Alvan C. Hengge; Journal of Organic Chemistry

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Relative Strengths of NH··O and CH··O Hydrogen Bonds between Polypeptide Chain Segments, Steve Scheiner; Journal of Physical Chemistry B

The CH··O Hydrogen Bond. A Historical Account, Steve Scheiner

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Effect of Solvent upon CH···O Hydrogen Bonds with Implications for Protein Folding, Steve Scheiner and T. Kar; Journal of Physical Chemistry B

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Theoretical Investigation of the Dihydrogen Bond Linking MH2 with HCCRgF (M=Zn,Cd; Rg=Ar,Kr), M. Solimannejad and Steve Scheiner; Journal of Physical Chemistry A

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Theoretical Investigation of the Weakly Dihydrogen Bonded Complexes FArCCH..HBeX (X=H, F, Cl, Br), M. Solimannejad and Steve Scheiner; The Journal of Physical Chemistry A

Probing Potential Medium Effects on Phosphate EsterBonds Using 18O Isotope Shifts on 31P NMR, Kerensa Sorensen-Stowell and Alvan C. Hengge; Journal of Organic Chemistry

Examination of P-OR Bridging Bond Orders in PhosphateMonoesters using 18O Isotope Shifts in 31P NMR, K. Sorensen-Stowell and Alvan C. Hengge; Journal of Organic Chemistry

2004

Infrared Spectroscopy: Photothermal, Stephen E. Bialkowski; Encyclopedia of Analytical Science

Investigation of the Sulfuryl Transfer Stepfrom Substrate to Enzyme by Arylsulfatases, S. G. Gibby, J. M. Younker, and Alvan C. Hengge; Journal of Physical Organic Chemistry

Probing the Transition-State Structure of Dual-Specificity Protein Phosphatases Using a Physiological Substrate Mimic, P. K. Grzyska, Y. Kim, M. D. Jackson, Alvan C. Hengge, and J. M. Denu; Biochemistry

Phosphoryl Transfer Reactions, Alvan C. Hengge; Encyclopedia of Life Sciences

Altered mechanisms of reactions ofphosphate esters bridging a dinuclear metal center, T. Humphry, M. Forconi, N. H. Williams, and Alvan C. Hengge; Journal of the American Chemical Society

A nonhydrolyzable analogue ofphosphotyrosine, and related aryloxymethano- and aryloxyethano- phosphonic acids as motifs forinhibition of phosphatases, S. Iyer, J. M. Younker, P. G. Czyryca, and Alvan C. Hengge; Bioorganic & Medicinal Chemistry Letters

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Comparison of Cooperativity in CH···O and OH···O Hydrogen Bonds, T. Kar and Steve Scheiner; Journal of Physical Chemistry A

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CH··F Hydrogen Bonds. Dimers of Fluoromethanes, E. Kryachko and Steve Scheiner; Journal of Physical Chemistry A

Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Iron Phthalocyanine, Meng-Sheng Liao, Tapas Kar, and Steve Scheiner

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Actinyls in Expanded Porphyrin:  A Relativistic Density-Functional Study, M.-S. Liao, T. Kar, and Steve Scheiner; Journal of Physical Chemistry A

Mechanistic Studies ofProtein Tyrosine Phosphatases YopH and Cdc25A with m-Nitrobenzyl Phosphate, D. F. McCain, P. K. Grzyska, L. Wu, Alvan C. Hengge, and Z. Y. Zhang; Biochemistry

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Substitution Patterns in Mono-BN-Fullerenes:  Cn (n = 20, 24, 28, 32, 36, and 40), J. Pattanayak, T. Kar, and Steve Scheiner; Journal of Physical Chemistry A

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Nonbonded Interactions, Steve Scheiner; Computational Medicinal Chemistry and Drug Discovery

Quantities, Terminology, and Symbols in Photothermal and Related Spectroscopies, Masahide Terazima, Noboru Hirota, Silvia E. Braslavsky, Andreas Mandelis, Stephen E. Bialkowski, Gerald J. Diebold, R. J.D. Miller, Daniele Fournier, Richard A. Palmer, and Andy Tam; Pure and Applied Chemistry

A Mechanistic Study of the Alkaline Hydrolysis of DiarylSulfate Diesters, J. M. Younker and Alvan C. Hengge; Journal of Organic Chemistry

2003

Steady‐State Absorption Rate Models for Use in Relaxation Rate Studies with Continuous LaserExcited Photothermal Lens Spectrometry, Stephen E. Bialkowski; Photochemical & Photobiological Sciences

Comparisons of Phosphorothioate with Phosphate TransferReactions for a Monoester, Diester and Triester: Isotope Effect Studies, I. E. Catrina and Alvan C. Hengge; Journal of the American Chemical Society

Low Frequency Impedance Behavior of Montmorillonite Suspensions: Polarization Mechanisms in theLow Frequency Domain, Lynn M. Dudley, Stephen E. Bialkowski, Dani Or, and Chad Junkermeier; Soil Science Society of America Journal

Transition State Differences inHydrolysis Reactions of Alkyl versus Aryl Phosphate Monoester Monoanions, P. K. Grzyska, P. G. Czyryca, J. Purcell, and Alvan C. Hengge; Journal of the American Chemical Society

Kinases, Alvan C. Hengge; Encyclopedia of Catalysis

Phosphatases, Alvan C. Hengge; Encyclopedia of Catalysis

Rules for BN-Substitution in BCN-Fullerenes. Separation of BN and C Domains, Tapas Kar, Jayasree Pattanayak, and Steve Scheiner; Journal of Physical Chemistry A

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Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3, T. Kar and Steve Scheiner; Journal of Chemical Physics

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A DFT/TDDFT Study of Group 4A Metal Porphyrins, Meng-Sheng Liao and Steve Scheiner; Molecular Physics

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DFT Calculations and Spectral Measurements of Charge-Transfer Complexes Formed by Aromatic Amines and Nitrogen Heterocycles with Tetracyanoethylene and Chloranil, M.-S. Liao, Y. Lu, V. D. Parker, and Steve Scheiner; Journal of Physical Chemistry A

Performance Assessment of Density-Functional Methods for Study of Charge-Transfer Complexes, M.-S. Liao, Y. Lu, and Steve Scheiner; Journal of Computational Chemistry

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Comparison of BN and AlN Substitution on the Structure and Properties of C60 Fullerene, J. Pattanayak, T. Kar, and Steve Scheiner; Journal of Physical Chemistry A

A Comparison of Phosphonothioic Acidswith Phosphonic Acids as Phosphatase Inhibitors, K. Swierczek, A. S. Pandey, J. Peters, and Alvan C. Hengge; Journal of Medicinal Chemistry

A convenient synthesis of phosphonothioic acids, K. Swierczek, J. Peters, and Alvan C. Hengge; Tetrahedron

2002

Using an Expectation‐Maximization Algorithm to Obtain Dielectric Relaxation Time Spectra ofAqueous Montmorillonite Clay Suspensions, Stephen E. Bialkowski, Lynn Dudley, and Dani Or; Applied Spectroscopy

Isotope effects on enzymatic and nonenzymaticreactions of phosphorothioates, I. E. Catrina, P. G. Czyryca, and Alvan C. Hengge; Nukleonika

Photothermal Spectrometry in Small Liquid Channels, Agnes B. Chartier and Stephen E. Bialkowski; Analytical Science

Generality of Solvation Effects on the Hydrolysis Rates of Phosphate Monoesters, and TheirPossible Relevance to Enzymatic Catalysis, P. K. Grzyska, P. G. Czyryca, J. Golightly, K. Small, P. Larsen, R. H. Hoff, and Alvan C. Hengge; Journal of Organic Chemistry

Isotope Effects In the Study of Phosphoryl and Sulfuryl Transfer Reactions, Alvan C. Hengge; Accounts of Chemical Research

An Altered Mechanism of Hydrolysisfor a Metal-Complexed Phosphate Diester, T. Humphry, M. Forconi, N. H. Williams, and Alvan C. Hengge; Journal of the American Chemical Society

Electronic Structure and Bonding in Metal Porphyrins and Phthalocyanines, Meng-Sheng Liao and Steve Scheiner

A Comparative Study of Metal-Porphyrins, -Porphyrazines, and -Phthalocyanines, M.-S. Liao and Steve Scheiner; Journal of Computational Chemistry

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Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn, M.-S. Liao and Steve Scheiner; Journal of Chemical Physics

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Electronic structure and bonding in unligated and ligated FeII porphyrins, M.-S. Liao and Steve Scheiner; Journal of Chemical Physics

Relativistic Effects in Iron-, Ruthenium-, and Osmium Porphyrins, M.-S. Liao and Steve Scheiner; Chemical Engineering Science

The catalytic mechanism of Cdc25Aphosphatase, D. F. McCain, I. E. Catrina, Alvan C. Hengge, and Z. Y. Zhang; Journal of Biological Chemistry

Boron-Nitrogen (BN) Substitution of Fullerenes: C60 to C12B24N24 CBN Ball, Jayasree Pattanayak, Tapas Kar, and Steve Scheiner

Metal ion catalyzed hydrolysis of ethyl pnitrophenylphosphate, J. Rawlings, W. W. Cleland, and Alvan C. Hengge; Journal of Inorganic Biochemistry

Acetylene as Potential Hydrogen-Bond Proton Acceptor, Steve Scheiner and S. J. Grabowski; Journal of Molecular Structure

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Red- versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions?, Steve Scheiner and T. Kar; Journal of Physical Chemistry A

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Substituent Effects upon Protonation-Induced Red Shift of Phenyl−Pyridine Copolymers, Steve Scheiner and T. Kar; Journal of Physical Chemistry B

Comparison of Various Types of Hydrogen Bonds Involving Aromatic Amino Acids, Steve Scheiner, Tapas Kar, and Jayasree Pattanayak; Journal of the American Chemical Society

2001

Modeling Maxwell‐Wagner and diffuse double layer polarization in low frequency impedance spectra of clay suspensions, Stephen E. Bialkowski, Lynn M. Dudley, and Dani Or; Fourth Workshop on Electromagnetic Wave Interactions with Moist Substances

Using expectation maximization to obtain dielectric relaxation time spectra of aqueousmontmorillonite clay suspensions, Stephen E. Bialkowski, Lynn M. Dudley, and Dani Or; Fourth Workshop on Electromagnetic Wave Interactions with Moist Substances

Optical Bleaching in Continuous Laser Excited Photothermal Lens Spectrometry, Agnes Chartier and Stephen E. Bialkowski; Applied Spectroscopy

The mechanism of the phosphoryl transfer catalyzed by Yersiniaprotein-tyrosine phosphatase: a computational and isotope effect study, P. G. Czyryca and Alvan C. Hengge; Biochimica et Biophysica Acta

Isotope effects in the study of enzymatic phosphoryl transfer reactions, Alvan C. Hengge; FEBS Letters

Role of Protein Conformational Mobility in Enzyme Catalysis: Acylation of ��-Chymotrypsin by Specific Peptide Substrates, Alvan C. Hengge and Ross L. Stein; Biochemistry

Isotope Effects and Medium Effects on SulfurylTransfer Reactions, R. H. Hoff, P. Larsen, and Alvan C. Hengge; Journal of the American Chemical Society

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Proton Conduction by a Chain of Water Molecules in Carbonic Anhydrase, A. Isaev and Steve Scheiner; The Journal of Physical Chemistry B

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Insertion of Lithium Ions into Carbon Nanotubes: An ab Initio Study, T. Kar, J. Pattanayak, and Steve Scheiner; Journal of Physical Chemistry A

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Electronic structure and bonding in metal phthalocyanines, Metal=Fe, Co, Ni, Cu, Zn, Mg, M.-S. Liao and Steve Scheiner; Journal of Chemical Physics

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Boron−Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x (x = 1−7), J. Pattanayak, T. Kar, and Steve Scheiner; Journal of Physical Chemistry A

Transition state analysis andrequirement of Asp-262 general acid/base catalyst for full activation of dual-specificity phosphataseMKP3 by extracellular regulated kinase, J. D. Rigas, R. H. Hoff, A. E. Rice, Alvan C. Hengge, and J. M. Denu; Biochemistry

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Influence of Hybridization and Substitution upon the Properties of the CH··O Hydrogen Bond, Steve Scheiner, S. J. Grabowski, and T. Kar; Journal of Physical Chemistry A

Strength of the C-H···O Hydrogen Bond of Amino Acid Residues, Steve Scheiner, T. Kar, and Y. Gu; Journal of Biological Chemistry

Comparison of Detection Limits and Relative Responses for Alternative Fluorocarbons by GC‐ECD, GCAED,and GC‐MS, Sonia R. Sousa and Stephen E. Bialkowski; Analytica Chimica Acta

Analytic function fit of potential energy of proton transfer in N2H7+, Rong-Shun Wang, Xiu-Mei Pan, Zhong-Min Su, and Steve Scheiner

2000

Comparison of the CH...N and CH...O Interactions Involving Substituted Alkanes, Y. Gu, T. Kar, and Steve Scheiner; Journal of Molecular Structure

Kinetic isotope effectsand stereochemical studies on a ribonuclease model: Hydrolysis reactions of uridine 3 '-pnitrophenylphosphate, Alvan C. Hengge, K. S. Bruzik, A. E. Tobin, W. W. Cleland, and M. D. Tsai; Bioorganic Chemistry

Effects on General AcidCatalysis from Mutations of the Invariant Tryptophan and Arginine Residues in the ProteinTyrosine Phosphatase from Yersinia, R. H. Hoff, Alvan C. Hengge, L. Wu, Y. F. Keng, and Z. Y. Zhang; Biochemistry

Mutation of Arg-166 of AlkalinePhosphatase Alters the Thio Effect but Not the Transition State for Phosphoryl Transfer.Implications for the Interpretation of Thio Effects in Reactions of Phosphatases, K. M. Holtz, I. E. Catrina, Alvan C. Hengge, and E. R. Kantrowitz; Biochemistry

Structure, Stability and Bonding of (BC2N)n, n=2,3: An Ab Initio Study, T. Kar, M. Cuma, and Steve Scheiner; Journal of Medicinal Chemistry

Thermal Lens Calorimetry: A Novel Approach to the Study of Thermodynamics, George R. Long and Stephen E. Bialkowski; Chemical Educator

Fractured Zone Plates for Spatial Separation of Frequencies, Richard D. Rallison and Stephen E. Bialkowski; Proceedings of the SPIE International Society of Optical Engineering

Lanthanide Catalyzed Cyclization of Uridine3'-p-Nitrophenyl Phosphate, M. A. Rishavy, Alvan C. Hengge, and W. W. Cleland; Bioorganic Chemistry

Calculation of Isotope Effects from First Principles, Steve Scheiner

CH···O Hydrogen Bonding, Steve Scheiner

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Theoretical Studies of Excited State Proton Transfer in Small Model Systems, Steve Scheiner; Journal of Physical Chemistry

Evaluation of the H-Bonding Properties of CH...O Interactions Based upon NMR Spectra, Steve Scheiner, Y. Gu, and T. Kar; Journal of Molecular Structure: TheoChem

1999

Using an Optical Novelty Filter to Enhance Contrast in Photothermal Refraction Spectrometry, Stephen E. Bialkowski; AIP Conference Proceedings: Photoacoustic and Photothermal Phenomena

Methods for Modeling and Diagnosis of Nonlinear Absorption in Photothermal and PhotoacousticSpectrometry of Homogeneous Fluids, Stephen E. Bialkowski and Agnes Chartier; AIP Conference Proceedings: Photoacoustic and Photothermal Phenomena

Using Slow Measurement Systems to Measure Fast Excited‐State Kinetics with Nonlinear Rate‐Competitive Optical Bleaching, Stephen E. Bialkowski and Agnes Chartier; AIP Conference Proceedings: Photoacoustic and Photothermal Phenomena

Using Sub‐Microliter Cylindrical Sample Cells for Photothermal Lens Spectrometry of Stable andPhoto‐Labile Species, Stephen E. Bialkowski and Agnes Chartier; AIP Conference Proceedings: Photoacoustic and Photothermal Phenomena

Comparisons of Phosphorothioate and Phosphate MonoesterTransfer Reactions: Activation Parameters, Solvent Effects, and the Effect of Metal Ions, Irina E. Catrina and Alvan C. Hengge; Journal of the American Chemical Society

Effect of Adjoining Aromatic Ring upon Excited State Proton Transfer. o-Hydroxybenzaldehyde, M. Cuma, Steve Scheiner, and T. Kar; Journal of Molecular Structure: TheoChem

Low frequency behavior of colloidal suspensions. Modeling Maxwell‐Wagner and diffuse double layer polarization in low frequency impedance spectra of clay suspensions, Lynn M. Dudley, Dani Or, Stephen E. Bialkowski, and Chad Junkermeier; Third Workshop on Electromagnetic Wave Interactions with Moist Substances

Effects of Chemical Substitution upon Excited State Proton Transfer. Fluoroderivatives of Salicylaldimine, M. Forés and Steve Scheiner; Chemical Physics

Fundamental Properties of the CH˙˙˙O Interaction: Is It a True Hydrogen Bond?, Yanliang Gu, Tapas Kar, and Steve Scheiner; Journal of the American Chemical Society

Insights from Heavy-Atom Isotope Effects on Phosphoryl and Thiophosphoryl Transfer Reactions, Alvan C. Hengge; Enzymatic Mechanisms

The Transition State of the PhosphorylTransfer Reaction Catalyzed by the Lambda Ser/Thr Protein Phosphatase, Richard H. Hoff, Pamela Mertz, Frank Rusnak, and Alvan C. Hengge; Journal of the American Chemical Society