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

1996

PDF

Characterization of ground and excited electronic state deprotonation energies of systems containing double bonds using natural bond orbital analysis, J. K. Badenhoop and Steve Scheiner; Journal of Chemical Physics

Photothermal Spectroscopy Methods for Chemical Analysis, Stephen E. Bialkowski; Chemical Analysis

Photothermal Spectroscopy Methods for Chemical Analysis, Stephen E. Bialkowski; Chemical Analysis

Sub‐Shot‐Noise Light Sources: A Quiet Revolution in Light Control, Stephen E. Bialkowski; Critical Reviews in Analytical Chemistry

Sub‐Shot‐Noise Light Sources: A Quiet Revolution in Light Control, Stephen E. Bialkowski; Critical Reviews in Analytical Chemistry

Characterization of Transition States in Dichloro (1,4,7- Triazacyclononane) Copper (II)-Catalyzed Activated Phosphate Diester Hydrolysis, K. A. Deal, Alvan C. Hengge, and J. N. Burstyn; Journal of the American Chemical Society

Transition-State Structures for the Native Dual-Specific Phosphatase VHR and D92N and S131A Mutants, Contributions to the Driving Force for Catalysis, Alvan C. Hengge, J. M. Denu, and J. E. Dixon; Biochemistry

Three-Center Bond Index Profiles, T. Kar and Steve Scheiner; Journal of Molecular Structure: TheoChem

Influence of Electron Correlation Effects on Calculated Properties and Vibrational Spectra of FF...NH3 and FCl...NH3 charge transfer complexes, Z. Latajka, Steve Scheiner, Y. Bouteiller, and H. Ratajczak; Journal of Molecular Structure

Link

Complexing of the Ammonium Ion by Polyethers. Comparative Complexing Thermochemistry of Ammonium, Hydronium and Alkali Ions, M. Meot-Ner, L. W. Sieck, J. F. Liebman, and Steve Scheiner; Journal of Physical Chemistry

Link

Relative Stability of Hydrogen and Deuterium Bonds, Steve Scheiner and Martin Cuma; Journal of the American Chemical Society

Link

The Proton Transfer Properties of Imidazole, Steve Scheiner and M. Yi; Journal of Physical Chemistry

Link

Proton Transfer between Phenol and Ammonia in Ground and Excited Electronic States, M. Yi and Steve Scheiner; Chemical Physics Letters

1995

Site-Site Function and Successive Reaction Counterpoise Calculation of Basis Set Superposition Error for Proton Transfer, A. J. Abkowicz, Z. Latajka, Steve Scheiner, and G. Chalasinski; Journal of Molecular Structure: TheoChem

Detection of Dityrosine in Apoferritin, Stephen E. Bialkowski; Applied Spectroscopy

Detection of Dityrosine in Apoferritin, Stephen E. Bialkowski; Applied Spectroscopy

Obtaining Accurate Measurements of Organic Dye Solutions using Pulsed Laser Photothermal Deflection Spectroscopy Agnès Chartier, Stephen E. Bialkowski; Analytical Chemistry

Obtaining Accurate Measurements of Organic Dye Solutions using Pulsed Laser Photothermal Deflection Spectroscopy Agnès Chartier, Stephen E. Bialkowski; Analytical Chemistry

Mechanisms of Phosphoryl and Acyl Transfer, W. W. Cleland and Alvan C. Hengge; The FASEB Journal

Ab Initio Study of the Structure of Guanine-Cytosine Base Pair Conformers in Gas Phase and Polar Solvents, J. Florian, J. Leszczynski, and Steve Scheiner

Concerted or Stepwise Mechanisms for Acyl Transfer Reactions of p- Nitrophenyl Acetate? Transition State Structures from Isotope Effects, Alvan C. Hengge and R. A. Hess; Journal of the American Chemical Society

The Nature of the Transition State of the Protein-Tyrosine Phosphatase-Catalyzed Reaction, Alvan C. Hengge, G. A. Sowa, L. Wu, and Z. Y. Zhang; Biochemistry

Studies of Transition-State Structures in Phosphoryl Transfer Reactions of Phosphodiesters of p-Nitrophenol, Alvan C. Hengge, A. E. Tobin, and W. W. Cleland; Journal of the American Chemical Society

Link

Proton and Lithium Ion Transfer between Two Water Molecules with an External Restraining Force, Tapas Kar and Steve Scheiner; Journal of the American Chemical Society

Link

Hardness Profiles of Some 1,2-Hydrogen Shift Reactions, T. Kar and Steve Scheiner; Journal of Physical Chemistry

Proton Transfer in H5O2+ and H3O2- with an External Restraining Force, T. Kar and Steve Scheiner; International Journal of Quantum Chemistry

Link

Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF)-, Zdzisław Latajka, Yves Bouteiller, and Steve Scheiner; Chemical Physics Letters

Link

Proton Transfer in Ground and Excited Electronic States of Glyoxalmonohydrazine, K. Luth and Steve Scheiner; Journal of Physical Chemistry

Laser Excited Fluorescence of Dityrosine, Sahar F. Mahmoud and Stephen E. Bialkowski; Applied Spectroscopy

Laser Excited Fluorescence of Dityrosine, Sahar F. Mahmoud and Stephen E. Bialkowski; Applied Spectroscopy

Link

Transfer of a Proton between N atoms in Excited Electronic States of 1,5-Diaza-1,3-Pentadiene, C. Rovira and Steve Scheiner; Journal of Physical Chemistry

Comparison of Lithium and Hydrogen Bonds, Steve Scheiner

Link

The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes, Steve Scheiner and Tapas Kar; Journal of the American Chemical Society

Link

Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-Hydroxyacetophenone, M. V. Vener and Steve Scheiner; Journal of Physical Chemistry

1994

Optical Bleaching Kinetics of Ethylene Observed with Pulsed Infrared Laser Excited Photothermal Lens Spectrometry, Stephen E. Bialkowski and Z. F. He; Longer Wavelength Lasers and Applications SPIE Proceedings

Optical Bleaching Kinetics of Ethylene Observed with Pulsed Infrared Laser Excited Photothermal Lens Spectrometry, Stephen E. Bialkowski and Z. F. He; Longer Wavelength Lasers and Applications SPIE Proceedings

PDF

Ab initio study of He(1S)+Cl2(X 1Σg,3Πu) potential energy surfaces, G. Chalasinski, M. Gutowski, M. M. Szczesniak, and Steve Scheiner; Journal of Chemical Physics

Variation of Atomic Charges during Proton Transfer in Hydrogen Bonds, J. Florian and Steve Scheiner; Journal of Computational Chemistry

Transition-State Structures for Phosphoryl- Transfer Reactions of p-Nitrophenyl Phosphate, Alvan C. Hengge, W. A. Edens, and H. Elsing; Journal of the American Chemical Society

Link

Excited State Energetics and Proton Transfer Barriers in Malonaldehyde, K. Luth and Steve Scheiner; Journal of Physical Chemistry

Link

The Ionic Hydrogen Bond. 5. Polydentate and Solvent-Bridged Structures. Complexing of the Proton and the Hydronium Ion by Polyethers, Michael Meot-Ner, L. Wayne Sieck, Steve Scheiner, and Xiaofeng Duan; Journal of the American Chemical Society

Molecular Modeling of the Antiarrhythmic - Receptor Interaction, M. Remko, Steve Scheiner, and B. M. Rode; Journal of Molecular Structure

Ab Initio Studies of Hydrogen Bonds. The Water Dimer Paradigm, Steve Scheiner

Link

Bent Hydrogen Bonds and Proton Transfers, Steve Scheiner; Accounts of Chemical Research

Calculation of Deuterium Isotope Effects in Proton Transfer Reactions, Steve Scheiner; Journal of Molecular Structure

Relationship between Strength of Hydrogen Bond and Barrier to Proton Transfer, Steve Scheiner; Journal of Infectious Diseases

Search for Analytical Functions to Simulate Proton Transfers in Hydrogen Bonds, Steve Scheiner and X. Duan

PDF

Theoretical study of hydrogen bonding and proton transfer in the ground and lowest excited singlet states of tropolone, M. V. Vener, Steve Scheiner, and N. D. Sokolov; Journal of Chemical Physics

Theoretical-Study On The Analytic-Functions Fitting To Proton-Transfer Potentials In Water-System, R. S. Wang, Z. M. Su, and Steve Scheiner

1993

Accounting for Saturation Effects in Pulsed Infrared Laser Excited Photothermal Spectroscopy, Stephen E. Bialkowski; Applied Optics

Accounting for Saturation Effects in Pulsed Infrared Laser Excited Photothermal Spectroscopy, Stephen E. Bialkowski; Applied Optics

PDF

Proton‐donor properties of water and ammonia in van der Waals complexes. Be–H2O and Be–NH3, G. Chalasinski, M. M. Szczesniak, and Steve Scheiner; Journal of Chemical Physics

Behavior of Interaction Energy and Intramolecular Bond Stretch in Linear and Bifurcated Hydrogen Bonds, X. Duan and Steve Scheiner; International Journal of Quantum Chemistry

Link

Ground and Excited State Intramolecular Proton Transfer in OCCNN Ring, X. Duan and Steve Scheiner; Chemical Physics Letters

Modeling Proton Transfer Potentials in Angularly Deformed Hydrogen Bonds, X. Duan, Steve Scheiner, and R. Wang; International Journal of Quantum Chemistry

A Comparison of Three Multi‐Platform Message‐Passing Interfaces on an Expectation Maximization Algorithm, Csaba Gyulai, Stephen E. Bialkowski, Gardner S. Styles, and Linda S. Powers; Transputer Applications and Systems '93, Proceedings of the 1993 World Transputer Congress

A Comparison of Three Multi‐Platform Message‐Passing Interfaces on an Expectation Maximization Algorithm, Csaba Gyulai, Stephen E. Bialkowski, Gardner S. Styles, and Linda S. Powers; Transputer Applications and Systems '93, Proceedings of the 1993 World Transputer Congress

Link

Variational Transition State Theory Calculation of Proton Transfer Dynamics in (H3CH··CH3)-, A. D. Isaacson, L. Wang, and Steve Scheiner; Journal of Physical Chemistry

Comparison of Ground and Triplet State Geometries of Malonaldehyde, K. Luth and Steve Scheiner; International Journal of Quantum Chemistry

Geometric Requirements of Proton Transfers, Steve Scheiner

Applicability of the Marcus Equation to Proton Transfer in Symmetric and Unsymmetric Systems, Steve Scheiner and X. Duan; Journal of Molecular Structure: TheoChem

Link

Hydrogen Bonding and Proton Transfers of the Amide Group, Steve Scheiner and Lan Wang; Journal of the American Chemical Society

Analysis of 1st‐Order Rate Constant Spectra With Regularized Least‐Squares and Expectation Maximization: 1. Theory and Numerical Characterization, Brett T. Stanley, Stephen E. Bialkowski, and David B. Marshall; Analytical Chemistry

Analysis of 1st‐Order Rate Constant Spectra With Regularized Least‐Squares and Expectation Maximization: 1. Theory and Numerical Characterization, Brett T. Stanley, Stephen E. Bialkowski, and David B. Marshall; Analytical Chemistry

1992

Pulsed‐Laser Excited Differential Photothermal Deflection Spectrometry, Stephen E. Bialkowski, Xu Gu, Pete E. Poston, and Linda S. Powers; Applied Spectroscopy

Pulsed‐Laser Excited Differential Photothermal Deflection Spectrometry, Stephen E. Bialkowski, Xu Gu, Pete E. Poston, and Linda S. Powers; Applied Spectroscopy

Transition Saturation in Ethylene Observed with Infrared Photothermal Spectrometry, Stephen E. Bialkowski and Zhi-Fang He; SPIE Proceedings: Environmental and Process Monitoring Technologies

Transition Saturation in Ethylene Observed with Infrared Photothermal Spectrometry, Stephen E. Bialkowski and Zhi-Fang He; SPIE Proceedings: Environmental and Process Monitoring Technologies

PDF

Proton–donor properties of water and ammonia in van der Waals complexes with rare‐gas atoms. Kr–H2O and Kr–NH3, G. Chalasinski, M. M. Szczesniak, and Steve Scheiner; Journal of Chemical Physics

Link

Energetics, Proton Transfer Rates, and Kinetic Isotope Effects in Bent Hydrogen Bonds, Xiaofeng Duan and Steve Scheiner; Journal of the American Chemical Society

Analytic Functions Fit to Proton Transfer Potentials, X. Duan and Steve Scheiner; Journal of Molecular Structure

Link

Fundamental Aspects of Lithium Ion Transfer, X. Duan and Steve Scheiner; Journal of Physical Chemistry

Modeling of Coupled Proton Transfers by Analytic Functions, X. Duan and Steve Scheiner; International Journal of Quantum Chemistry

Can Acyl Transfer Occur by a Concerted Mechanism? Direct Evidence from Heavy Atom Isotope Effects, Alvan C. Hengge; Journal of the American Chemical Society

Comparison of BaTiO3 Optical Novelty Configuration and Photothermal Lensing Configuration in Photothermal Experiments, Shashi D. Kalaskar and Stephen E. Bialkowski; Analytical Chemistry

Comparison of BaTiO3 Optical Novelty Configuration and Photothermal Lensing Configuration in Photothermal Experiments, Shashi D. Kalaskar and Stephen E. Bialkowski; Analytical Chemistry

Link

Basis Set Superposition Error in Proton Transfer Potentials, Zdzisław Latajka, Steve Scheiner, and G. Chalasinki; Chemical Physics Letters

Link

Proton Transfer in the Ground and First Excited Triplet States of Malonaldehyde, Z. Latajka and Steve Scheiner; Journal of Physical Chemistry

The Proton Position in Amine-HX (X=Br, I) Complexes, Z. Latajka, Steve Scheiner, and H. Ratajczak; Chemical Physics

Calculation of Barriers to Proton Transfer Using a Variety of Electron Correlation Methods, K. Luth and Steve Scheiner

PDF

Calculation of barriers to proton transfer using multiconfiguration self‐consistent‐field methods. I. Effects of localization, K. Luth and Steve Scheiner; Journal of Chemical Physics

PDF

Calculation of barriers to proton transfer using variations of multiconfiguration self‐consistent‐field methods. II. Configuration interaction, K. Luth and Steve Scheiner; Journal of Chemical Physics

Diffractive Properties of Gelatin as an Aerogel, Richard D. Rallison and Stephen E. Bialkowski; Diffractive Optics: Design, Fabrication, and Applications Techinical Digest

Diffractive Properties of Gelatin as an Aerogel, Richard D. Rallison and Stephen E. Bialkowski; Diffractive Optics: Design, Fabrication, and Applications Techinical Digest

Ab Initio Investigations of Interactions between Models of Local Anesthetics and Polar Groups of Membranes, M. Remko, Steve Scheiner, and P. T. Van Duijnen

Extraction of the Principles of Proton Transfers by Ab Initio Methods, Steve Scheiner

On the Underlying Source of Energetics of Bending of Hydrogen Bonds, Steve Scheiner; Journal of Molecular Structure: TheoChem

Link

Effect of Bond Multiplicity upon Hydrogen Bonding and Proton Transfers. Double Bonded Atoms, Steve Scheiner and Lan Wang; Journal of the American Chemical Society

1991

Expectation‐Maximization Algorithm for Regression, Deconvolution, and Smoothing of Shot‐Noise‐ Limit Data, Stephen E. Bialkowski; Journal of Chemometrics

Expectation‐Maximization Algorithm for Regression, Deconvolution, and Smoothing of Shot‐Noise‐ Limit Data, Stephen E. Bialkowski; Journal of Chemometrics

Using Optical Novelty Filters in Analytical Spectroscopy, Stephen E. Bialkowski; Proceeding of the Society for Optical and Quantum Electronics

Using Optical Novelty Filters in Analytical Spectroscopy, Stephen E. Bialkowski; Proceeding of the Society for Optical and Quantum Electronics

PDF

Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes, Y. Bouteiller, Z. Latajka, H. Ratajczak, and Steve Scheiner; Journal of Chemical Physics

PDF

Ab initio study of intermolecular potential of H2O trimer, G. Chalasinski, M. M. Szczesniak, P. Cieplak, and Steve Scheiner; Journal of Chemical Physics

PDF

Ab initio study of the intermolecular potential of Ar–H2O, G. Chalasinski, M. M. Szczesniak, and Steve Scheiner; Journal of Chemical Physics

Oxygen-18 Exchange in Nitrophenols: Significance for Labeling and Isotope Effect Experiments, Alvan C. Hengge; Journal of the American Chemical Society

Mechanism of Phosphodiester Cleavage with β–Cyclodextrin, Alvan C. Hengge and W. W. Cleland; Journal of Organic Chemistry

Phosphoryl Transfer Reactions of Phosphodiesters: Characterization of Transition States by Heavy Atom Isotope Effects, Alvan C. Hengge and W. W. Cleland; Journal of the American Chemical Society

AM1 and Ab Initio Studies of Aminomethylphosphonic Acid, Z. Latajka, H. Ratajczak, Steve Scheiner, and J. Barycki; Journal of Molecular Structure: TheoChem

Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HCl, Z. Latajka, H. Ratajczak, Th. Zeegers-Huyskens, and Steve Scheiner; Journal of Molecular Structure: TheoChem