Get the Chemistry and Biochemistry Faculty Publications RSS feed

Subscribe to our feed

To enable the Chemistry and Biochemistry Faculty Publications RSS feed, simply drag this link into your RSS reader.

Follow

2008

Link

Noncovalent π−π Stacking and CH---π Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes: An MP2 Study, T. Kar, H. Bettinger, Steve Scheiner, and A. K. Roy; Journal of Physical Chemistry C

Theoretical Investigation of the Mechanism of LiH + NH3 → LiNH2 + H2, T. Kar, Steve Scheiner, and L. Li; Journal of Molecular Structure: TheoChem

Link

The Effect on Acidity of Size and Shape of Carboxylated Single-Wall Carbon Nanotubes. A DFT-SLDB Study, T. Kar, Steve Scheiner, and A. K. Roy; Chemical Physics Letters

Link

Bonding Rearrangements of Hydrogen Bonded Complexes involving Alkynes, E. S. Kryachko and Steve Scheiner; Journal of Physical Chemistry A

Structure and Properties of Perfluoroalkylated Phthalocyanines. A Theoretical Study, M.-S. Liao, J. D. Watts, S. M. Gorun, Steve Scheiner, and M.-J. Huang; Journal of Theoretical and Computational Chemistry

Mechanistic Study of Protein Phosphatase-1 (PP1), A Catalytically Promiscuous Enzyme, C. McWhirter, E. A. Lund, E. A. Tanifum, G. Feng, Q. L. Sheikh, Alvan C. Hengge, and N. H. Williams; Journal of the American Chemical Society

Link

Analysis of Catalytic Mechanism of Serine Proteases. Viability of Ring-Flip Hypothesis, Steve Scheiner; Journal of Physical Chemistry B

Solvation of Hydrogen Bonded Systems: CH··O, OH··O, and Cooperativity, Steve Scheiner

Link

Spectroscopic and Structural Signature of the CH--O H-Bond, Steve Scheiner and T. Kar; Journal of Phycology

Link

Complexes Pairing Aliphatic Amines with Hydroxyl and Hydroperoxyl Radicals: A Computational Study, M. Solimannejad, C. J. Neilsen, and Steve Scheiner; Chemical Physics Letters

Link

Complexes Pairing Hypohalous Acids with Nitrosyl Hydride. Blue Shift of a NH Bond that is Uninvolved in a H-bond, M. Solimannejad and Steve Scheiner; Journal of Physical Chemistry A

2007

Phase-Transfer-Catalyzed Asymmetric Acylimidazole Alkylation, M. B. Andrus, M. A. Christiansen, E. J. Hicken, M. J. Gainer, D. K. Bedke, K. C. Harper, S. R. Mikkelson, D. S. Dodson, and D. T. Harris; Organic Letters

Probing the Origin of the Compromised Catalysis of E. coli Alkaline Phosphatase in its Promiscuous Sulfatase Reaction, Irina Catrina, Patrick J. O'Brien, Jamie Purcell, Ivana Nikolic-Hughes, Jesse G. Zalatan, Alvan C. Hengge, and Daniel Herschlag; Journal of the American Chemical Society

Diesterase Activity and Substrate Binding in Purple Acid Phosphatases, R. S. Cox, G. Schenk, N. Mitic, L. Gahan, and Alvan C. Hengge; Journal of the American Chemical Society

Continuous Laser‐Excited Photothermal Spectrometry of CdSxSe1‐x Doped Glasses, Oluwatosin Dada, Matthew R. Jorgensen, and Stephen E. Bialkowski; Applied Spectroscopy

Continuous Laser‐Excited Photothermal Spectrometry of CdSxSe1‐x Doped Glasses, Oluwatosin Dada, Matthew R. Jorgensen, and Stephen E. Bialkowski; Applied Spectroscopy

Link

Minimum Energy Pathways for Proton-Transfer between Adjacent Sites Exposed to Water, R. Friedman, S. Fischer, E. Nachliel, Steve Scheiner, and M. Gutman; Journal of Physical Chemistry B

The Use of Isotopes in the Study of Reactions of Acyl, Phosphoryl, and Sulfuryl Esters, R. H. Hoff and Alvan C. Hengge; Journal of Labelled Compounds and Radiopharmaceuticals

Periodicity in Proton Conduction along a H-bonded Chain. Application to Biomolecules, A. Isaev, T. Kar, and Steve Scheiner; International Journal of Quantum Chemistry

Link

The Strength with Which a Peptide Group Can Form a Hydrogen Bond Varies with the Internal Conformation of the Polypeptide Chain, Steve Scheiner; Journal of Physical Chemistry B

Underlying Source of the Relation between Polypeptide Conformation and Strength of NH··O Hydrogen Bonds, Steve Scheiner and T. Kar; Journal of Molecular Structure

Link

Theoretical Evidence for a NH···XC Blue-Shifting Hydrogen Bond:  Complexes Pairing Monohalomethanes with HNO, M. Solimannejad and Steve Scheiner; Journal of Physical Chemistry A

Link

Analysis of Complexes Pairing Hydroperoxyl Radical with Peroxyformic Acid, M. Solimannejad, S. Gh. Shirazi, and Steve Scheiner; Journal of Physical Chemistry A

Mechanism of Rhodium- Catalyzed Carbene Formation from Diazo Compounds, Freeman M. Wong, Jianbo Wang, Alvan C. Hengge, and Weiming Wu; Organic Letters

Kinetic Isotope Effects for Alkaline Phosphatase Reactions: Implications for the Role of Active- Site Metal Ions in Catalysis, J. G. Zalatan, I. Catrina, R. Mitchell, P. K. Grzyska, P. J. O'Brien, D. Herschlag, and Alvan C. Hengge; Journal of the American Chemical Society

2006

Enzymatic Mechanisms of Phosphate and Sulfate Transfer, W. W. Cleland and Alvan C. Hengge; Chemical Reviews

The Transition State of the Sulfuryl Transfer Reaction of Estrogen Sulfotransferase, R. H. Hoff, P. G. Czyryca, M. Sun, T. S. Leyh, and Alvan C. Hengge; Journal of Biological Chemistry

Link

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, Y. Liu, A. Gregersen, Alvan C. Hengge, and D. M. York; Biochemistry

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

Link

Contributions of NH···O and CH···O Hydrogen Bonds to the Stability of β-Sheets in Proteins, Steve Scheiner; Journal of Physical Chemistry B

Link

Hydrogen Bonding of Radicals: Interaction of Dimethyl Ether with OOH, HOOH and OOH-, M. Solimannejad and Steve Scheiner; Chemical Physics Letters

Link

Stabilities and Properties of Complexes Pairing Hydroperoxyl Radical with Monohalomethanes, M. Solimannejad and Steve Scheiner; Journal of Physical Chemistry A

Link

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 of Hydrolysis of Phosphate and Phosphorothioate Esters in DMSO/Water Mixtures, K. 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 from Phosphates and Phosphinates, Alvan C. Hengge and I. Onyido; Current Organic Chemistry

Link

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 Transfer of the Thiophosphinoyl Group from Aryl Dimethylphosphinothioate Esters to Oxyanionic Nucleophiles in Aqueous Solution, I. Onyido, K. Swierczek, J. Purcell, and Alvan C. Hengge; Journal of the American Chemical Society

The Thermodynamics of Phosphate versus Phosphorothioate Ester Hydrolysis, J. Purcell and Alvan C. Hengge; Journal of Organic Chemistry

Link

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

Link

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

Link

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

Link

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

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

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

2004

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

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

An Investigation of the Sulfuryl Transfer Step from Substrate to Enzyme by Aryl Sulfatases, 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 of phosphate 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 of phosphotyrosine, and related aryloxymethano- and aryloxyethano- phosphonic acids as motifs for inhibition of phosphatases, S. Iyer, J. M. Younker, P. G. Czyryca, and Alvan C. Hengge; Bioorganic & Medicinal Chemistry Letters

Link

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

Link

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

Link

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

Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Iron Phthalocyanine, M.-S. Liao, T. Kar, and Steve Scheiner

Mechanistic Studies of Protein 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

Link

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

Link

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

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 Diaryl Sulfate 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 Laser Excited Photothermal Lens Spectrometry, Stephen E. Bialkowski; Photochemical & Photobiological Sciences

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

Comparisons of Phosphorothioate with Phosphate Transfer Reactions 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 the Low Frequency Domain, Lynn M. Dudley, Stephen E. Bialkowski, Dani Or, and Chad Junkermeier; Soil Science Society of America Journal

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

Transition State Differences in Hydrolysis 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

Link

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

PDF

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

Link

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

Link

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

Link

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 Acids with 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 of Aqueous Montmorillonite Clay Suspensions, Stephen E. Bialkowski, Lynn Dudley, and Dani Or; Applied Spectroscopy

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

Isotope effects on enzymatic and nonenzymatic reactions 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

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 Their Possible 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 Hydrolysis for a Metal-Complexed Phosphate Diester, T. Humphry, M. Forconi, N. H. Williams, and Alvan C. Hengge; Journal of the American Chemical Society

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

PDF

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

PDF

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 Cdc25A phosphatase, 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, J. Pattanayak, T. Kar, and Steve Scheiner

Metal ion catalyzed hydrolysis of ethyl pnitrophenyl phosphate, 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

Link

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