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2006
The Transition State of theSulfuryl Transfer Reaction of Estrogen Sulfotransferase, Richard H. Hoff, Przemyslaw G. Czyryca, Meihao Sun, Thomas S. Leyh, and Alvan C. Hengge; Journal of Biological Chemistry
Cooperativity of Conventional and Unconventional Hydrogen Bonds Involving Imidazole, Tapas Kar and Steve Scheiner; International Journal of Quantum Chemistry
Transesterification Thio Effects of Phosphate Diesters: Free Energy Barriers and Kinetic and Equilibrium Isotope Effects from Density-Functional Theory, Yun Liu, Brent A. Gregersen, Alvan C. Hengge, and Darrin M. York; Biochemistry
Extending Near-Field Scanning Optical Microscopy for Biological Studies, O. L. Mooren, E. S. Erickson, Nicholas E. Dickenson, and R. C. Dunn; Journal of the Association for Laboratory Automation
Metal-Catalyzed Phosphodiester Cleavage:Secondary 18O Isotope Effects as an Indicator of Mechanism, J. Rawlings, W. W. Cleland, and Alvan C. Hengge; Journal of the American Chemical Society
Contribution of CH··X Hydrogen Bonds to Biomolecular Structure, Steve Scheiner
Contributions of NH···O and CH···O Hydrogen Bonds to the Stability of β-Sheets in Proteins, Steve Scheiner; Journal of Physical Chemistry B
Hydrogen Bonding of Radicals: Interaction of Dimethyl Ether with OOH, HOOH and OOH-, M. Solimannejad and Steve Scheiner; Chemical Physics Letters
Stabilities and Properties of Complexes Pairing Hydroperoxyl Radical with Monohalomethanes, M. Solimannejad and Steve Scheiner; Journal of Physical Chemistry A
Weak Hydrogen Bonds in Complexes Pairing Monohalomethanes with Neutral Formic Acid, M. Solimannejad and Steve Scheiner; Chemical Physics Letters
Thermodynamic Origin of the Increased Rate ofHydrolysis of Phosphate and Phosphorothioate Esters in DMSO/Water Mixtures, Kerensa Sorensen-Stowell and Alvan C. Hengge; Journal of Organic Chemistry
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
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
Effect of Solvent upon CH···O Hydrogen Bonds with Implications for Protein Folding, Steve Scheiner and T. Kar; Journal of Physical Chemistry B
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
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
Comparison of Cooperativity in CH···O and OH···O Hydrogen Bonds, T. Kar and Steve Scheiner; Journal of Physical Chemistry A
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
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
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
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
Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3, T. Kar and Steve Scheiner; Journal of Chemical Physics
A DFT/TDDFT Study of Group 4A Metal Porphyrins, Meng-Sheng Liao and Steve Scheiner; Molecular Physics
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
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
Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn, M.-S. Liao and Steve Scheiner; Journal of Chemical Physics
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
Red- versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions?, Steve Scheiner and T. Kar; Journal of Physical Chemistry A
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
Proton Conduction by a Chain of Water Molecules in Carbonic Anhydrase, A. Isaev and Steve Scheiner; The Journal of Physical Chemistry B
Insertion of Lithium Ions into Carbon Nanotubes: An ab Initio Study, T. Kar, J. Pattanayak, and Steve Scheiner; Journal of Physical Chemistry A
Electronic structure and bonding in metal phthalocyanines, Metal=Fe, Co, Ni, Cu, Zn, Mg, M.-S. Liao and Steve Scheiner; Journal of Chemical Physics
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
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
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
