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

1994

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

Correlated Proton Transfer Potentials. (HO-H-OH)- and (H2O-H-OH2)+, Z. Latajka and Steve Scheiner; Journal of Molecular Structure: TheoChem

Link

Isotropy in Ionic Interactions. 2. How Spherical is the Ammonium Ion? Comparison of the Gas-Phase Clustering Energies and Condensed-Phase Thermochemistry of K+ and NH4+, J. F. Liebman, M. J. Romm, M. Meot-Ner, S. M. Cybulski, and Steve Scheiner; Journal of Physical Chemistry

Isotropy of Ion Interactions: NH4+ vs K+, J. F. Liebman, M. J. Romm, M. Meot-Ner, S. M. Cybulski, and Steve Scheiner

Link

Deprotonation Energies of Ground and Excited states of HCN, V. Marudarajan and Steve Scheiner; Chemical Physics Letters

Link

Deprotonation Energy and Charge Redistribution in Excited States of Acetylene, V. Marundarajan and Steve Scheiner; Journal of Physical Chemistry

Ab Initio Investigation of Interactions between Models of Membrane-Active Compounds and Polar Groups of Membranes: Complexes involving Amine, Ether, Amide, Phosphate, and Carboxylate, M. Remko and Steve Scheiner; Journal of Pharmaceutical Sciences

Ab Initio Studies of Hydrogen Bonding, Steve Scheiner

Calculating the Properties of Hydrogen Bonds by Ab Initio Methods, Steve Scheiner

Effect of Intermolecular Orientation upon Proton Transfer within a Polarizable Medium, Steve Scheiner and X. Duan

Effect of Proton Transfer on Neighboring Hydrogen Bond Strength, Steve Scheiner and W. O. Yu; International Journal of Quantum Chemistry

The Oxidative Alpha-Coupling of Carbonyl Compounds Via the Condensation of Acylated Triazolinedione (PTAD) Ylides With Enolates: A Facile Synthesis of Polyacylated Olefins, R. M. Wilson, Alvan C. Hengge, A. Ataei, and D. M. Ho; Journal of the American Chemical Society

1990

Data Analysis in the Shot Noise Limit Part III: An Adaptive Method for Data Smoothing, Stephen E. Bialkowski; Journal of Chemometrics

Data Analysis in the Shot Noise Limit Part III: An Adaptive Method for Data Smoothing, Stephen E. Bialkowski; Journal of Chemometrics

Exchange of Comments on Data Analysis in the Shot Noise Limit Part I: Single Parameter Estimation with Poisson and Normal Probability Density Functions, Stephen E. Bialkowski; Analytical Chemistry

Exchange of Comments on Data Analysis in the Shot Noise Limit Part I: Single Parameter Estimation with Poisson and Normal Probability Density Functions, Stephen E. Bialkowski; Analytical Chemistry

Link

Comparison of Morokuma and Perturbation Theory Approaches to Decomposition of Molecular Interaction Energy. (NH4)+...NH3, Sławomir M. Cybulski and Steve Scheiner; Chemical Physics Letters

Link

Factors Contributing to Distortion Energies of Bent H-Bonds. 2. Imine, Carbonyl, Carboxyl and Carboxylate Groups, S. M. Cybulski and Steve Scheiner; Journal of Physical Chemistry

Direct Measurement of Transition State Bond Cleavage in Hydrolysis of Phosphate Esters of p-Nitrophenol, Alvan C. Hengge and W. W. Cleland; Journal of the American Chemical Society

Link

Correlation between Interaction Energy and Shift of the Carbonyl Stretching Frequency, Zdzisław Latajka and Steve Scheiner; Chemical Physics Letters

Ab Initio Investigations of the Hydrolysis of the Carbamate Bond, M. Remko and Steve Scheiner; Journal of Molecular Structure: TheoChem

Principles of Proton Transfer Reactions, Steve Scheiner

Link

Potential Energy Surface for Dispersion Interaction in (H2O)2 and (HF)2, M. M. Szczesniak, R. J. Brenstein, S. M. Cybulski, and Steve Scheiner; Journal of Physical Chemistry

PDF

Intermolecular Potential of the Methane Dimer and Trimer, M. M. Szczesniak, G. Chalansinski, S. M. Cybulski, and Steve Scheiner; Journal of Chemical Physics

Synthesis and Chemistry of Acyltriazolinedione Ylides and Related Intermediates: New Methods for the Preparation of Di- and Tricarbonyl Compounds, R. M. Wilson and Alvan C. Hengge; Journal of Organic Chemistry

Addition of 4- Phenyltriazolinedione to Carbonyl Compounds: The Formation of alpha-Urazolylcarbonyl Compounds, R. M. Wilson, Alvan C. Hengge, A. Ataei, and N. Chantarasiri; Journal of Organic Chemistry

1989

Application of the BaTiO3 Beam Fanning Limiter as an Adaptive Spatial Filter for Signal Enhancement in Pulsed Laser Excited Photothermal Spectroscopy, Stephen E. Bialkowski; Optics Letters

Application of the BaTiO3 Beam Fanning Limiter as an Adaptive Spatial Filter for Signal Enhancement in Pulsed Laser Excited Photothermal Spectroscopy, Stephen E. Bialkowski; Optics Letters

Data Analysis in the Shot Noise Limit Part II: Methods for Data Regression, Stephen E. Bialkowski; Analytical Chemistry

Data Analysis in the Shot Noise Limit Part II: Methods for Data Regression, Stephen E. Bialkowski; Analytical Chemistry

Data Analysis in the Shot Noise Limit Part I: Single Parameter Estimation with Poisson and Normal Probability Density Functions, Stephen E. Bialkowski; Analytical Chemistry

Data Analysis in the Shot Noise Limit Part I: Single Parameter Estimation with Poisson and Normal Probability Density Functions, Stephen E. Bialkowski; Analytical Chemistry

Generalized Digital Smoothing Filters Made Easy by Matrix Calculations, Stephen E. Bialkowski; Analytical Chemistry

Generalized Digital Smoothing Filters Made Easy by Matrix Calculations, Stephen E. Bialkowski; Analytical Chemistry

Survey of Properties of Volume Holographic Materials, Stephen E. Bialkowski; Practical Holography III SPIE Proceedings

Survey of Properties of Volume Holographic Materials, Stephen E. Bialkowski; Practical Holography III SPIE Proceedings

PDF

Analysis of the potential energy surface of Ar–NH3, G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, and Steve Scheiner; Journal of Chemical Physics

PDF

Nonadditive effects in HF and HCl trimers, G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, and Steve Scheiner; Journal of Chemical Physics

Link

Factors Contributing to Distortion Energies of Bent H-Bonds. Implications for Proton Transfer Potentials, Slawomir M. Cybulski and Steve Scheiner; The Journal of Physical Chemistry

Link

Hydrogen Bonding and Proton Transfers Involving the Carboxylate Group, Slawomir M. Cybulski and Steve Scheiner; Journal of the American Chemical Society

Dissection of Basis Set Superposition Error at SCF and Correlated Levels. HF Dimer., Z. Latajka and Steve Scheiner; Journal of Molecular Structure: TheoChem

Link

Structure, Energetics, and Vibrational Spectrum of H3N..HOH, Z. Latajka and Steve Scheiner; Journal of Physical Chemistry

The Potential Energy Surface and Equilibrium Geometry of Ar··PH3, Z. Latajka and Steve Scheiner; Journal of Molecular Structure

Ab Initio Studies of Small H-Bonded Clusters, Steve Scheiner

Ab Initio Studies of the Structure, Energetics, and Vibrational Spectra of Hydrogen-Bonded Systems, Steve Scheiner; Journal of Molecular Structure: TheoChem

Structure and Energetics of Weakly Bound Complexes. Systems Incorporating NH3 and PH3, Steve Scheiner; Journal of Molecular Structure