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1992

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

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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

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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

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

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

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

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

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

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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 IsotopeEffect Experiments, Alvan C. Hengge; Journal of the American Chemical Society

Mechanism of Phosphodiester Cleavage with ��–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

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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

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

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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 Xiaofeng Duan

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

The Oxidative �� 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

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

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

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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 inHydrolysis of Phosphate Esters of p-Nitrophenol, Alvan C. Hengge and W. W. Cleland; Journal of the American Chemical Society

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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

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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

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

Addition of 4- Phenyltriazolinedione toCarbonyl Compounds: The Formation of alpha-Urazolylcarbonyl Compounds, R. Marshall Wilson, Alvan C. Hengge, Ali Ataei, and Nuanphun Chantarasiri; Journal of Organic Chemistry

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

1989

Application of the BaTiO3 Beam Fanning Limiter as an Adaptive Spatial Filter for Signal Enhancementin 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 I: Single Parameter Estimation with Poisson and NormalProbability Density Functions, 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

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

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

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

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

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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

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Perturbations of Proton Transfer Potentials Caused by Polar Molecules, Steve Scheiner, R. Wang, and L. Wang; international Journal of Quantum Chemistry

1988

Optimized Spectroscopic Signal Estimates Using Integration and Matched Filters, Stephen E. Bialkowski; Applied Spectroscopy

Pulsed Laser Photothermal Spectroscopy, Stephen E. Bialkowski; Advances in laser Science, AIP Proceedings

Real Time Digital Filters: Finite Impulse‐Response Filters, Stephen E. Bialkowski; Analytical Chemistry

Real Time Digital Filters: Infinite Impulse‐Response Filters, Stephen E. Bialkowski; Analytical Chemistry

Theoretical Accounting for the Acoustic Energy Produced by Pulsed Laser Excitation of Optically ThinSamples, Stephen E. Bialkowski; Chemical Physics Letters

Optical Processing of Time Varying Pulsed Laser Excited Photothermal Spectroscopy Signals with Matched Filter Smoothing, Stephen E. Bialkowski and Salvador Herrera; Analytical Chemistry

Ultrasensitive Photothermal Deflection Spectrometry Using an Analyzer Etalon, Stephen E. Bialkowski and Zhi-Fang He; Analytical Chemistry

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Theoretical vibrational study of the FX⋅⋅⋅O(CH3)2 hydrogen‐bonded complex, Y. Bouteiller, C. Mijoule, M. M. Szczesniak, and Steve Scheiner; Journal of Chemical Physics

Structure, Energetics, and Vibrational Spectra of H-Bonded Systems. Dimers and Trimers of HF and HCl, Zdzisław Latajka and Steve Scheiner

Is CN- Significantly Anisotropic? Comparison of CN- vs. Cl-: Clustering with HCN and Condensed Phase Thermochemistry, Michael Meot-Ner, S. M. Cybulski, Steve Scheiner, and Joel F. Liebman; The Journal of Physical Chemistry

Ab Initio Investigation of Interactions between Local Anesthetics and Receptor. Complexes Involving Amine, Phosphate, Amide, Na+, K+, Ca2+ and Cl-, Milan Remko and Steve Scheiner

Ab initio investigation of interactions between models of local anesthetics and receptor: Complexes involving amine, phosphate, amide, Na+, K+, Ca2+, and Cl–, Milan Remko and Steve Scheiner; Journal of Pharmaceutical Sciences

Ab Initio Investigation of Hydrogen Bonding by Carbamates. Complexes including N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether, and methyl acetate, M. Remko and Steve Scheiner; Journal of Molecular Structure: TheoChem

The Geometry and Internal Rotational Barrier of Carbamic Acid and Several Derivatives, M. Remko and Steve Scheiner; Journal of Molecular Structure: TheoChem

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Relationship between the Angular Characteristics of a H-bond and the Energetics of Proton Transfer Occurring Within, Steve Scheiner; Journal of Molecular Structure

Effects of External Ions upon Proton Transfer Reactions. H-Bonded Systems Containing HCOOH, Steve Scheiner and T. Das; International Journal of Quantum Chemistry

Accurate Evaluation of SCF and MP2 Components of Interaction Energies. Complexes of HF, OH2 and NH3 with Li+, Małgorzata M. Szczęśniak and Steve Scheiner

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Vibrational frequencies and intensities of H‐bonded and Li‐bonded complexes. H3N⋅⋅HCl and H3N⋅⋅LiCl, M. M. Szczesniak, I. J. Kurnig, and Steve Scheiner; Journal of Chemical Physics

Effects of Electron Correlation upon Molecular Interactions. Correction of the Electrostatic Interaction between DNA Bases, M. M. Szczesniak, Steve Scheiner, and P. Hobza; Journal of Molecular Structure: TheoChem

1987

Optimal Estimation of Impulse‐Response Signals Through Digital Innovations and Matched FilterSmoothing, Stephen E. Bialkowski; Review of Scientific Instruments

Simple Scheme for Variable High Power Laser Beam Attenuation, Stephen E. Bialkowski; Review of Scientific Instruments

Quantitative Discrimination of Gas Phase Species Based On Single‐Wavelength Non‐Linear IntensityDependent Pulsed Infrared Laser Excited Photothermal Deflection Signals, Stephen E. Bialkowski and George R. Long; Analytical Chemistry

Hydrogen bonding and proton transfers involving triply bonded atoms. Acetylene and hydrocyanic acid, Slawomir M. Cybulski and Steve Scheiner; Journal of the American Chemical Society

Ab Initio Investigation of the Structure of Hydrogen Halide - Amine Complexes in the Gas Phase and in a Polarizable Medium, I. J. Kurnig and Steve Scheiner; International Journal of Quantum Chemistry

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Vibrational Frequencies and Intensities of H-Bonded Systems. 1:1 and 1:2 Complexes of NH3 and PH3 with HFVibrational frequencies and intensities of H‐bonded systems. 1:1 and 1:2 complexes of NH3 and PH3 with HF, I. J. Kurnig, M. M. Szczesniak, and Steve Scheiner; Journal of Chemical Physics

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Three Dimensional Spatial Characteristics of Primary and Secondary Basis Set Superposition Error, Zdzisław Latajka and Steve Scheiner; Chemical Physics Letters

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The Proton Position in Hydrogen Halide - Amine Complexes. BrH-NH3 and BrH-NH2CH3, Zdzisław Latajka, Steve Scheiner, and H. Ratajczak; Chemical Physics Letters

Basis Sets for Molecular Interactions. 1. Construction and Tests on (HF)2 and (H2O)2, Z. Latajka and Steve Scheiner; Journal of Computational Chemistry

Basis Sets for Molecular Interactions. 2. Application to H3N-HF, H3N-HOH, H2O-HF, (NH3)2, and H3CH-OH2, Z. Latajka and Steve Scheiner; Journal of Computational Chemistry

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Primary and secondary basis set superposition error at the SCF and MP2 levels. H3N‐‐Li+ and H2O‐‐Li+, Z. Latajka and Steve Scheiner; Journal of Chemical Physics

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Structure, energetics, and vibrational spectrum of H2O–HCl, Z. Latajka and Steve Scheiner; Journal of Chemical Physics

Kinetics of Proton Transfer in (H3CH··CH3)-, Steve Scheiner and Zdzislaw Latajka; The Journal of Physical Chemistry

Nucleophilic Additions to Triazolinedione Ylides, ExtremelyReactive Carbonyl Equivalents: A New Class of Condensation Reactions, R. Marshall Wilson and Alvan C. Hengge; Journal of Organic Chemistry

1986

A Scheme for Species Discrimination and Quantitative Estimation Using Incoherent Linear Optical Signal Processing, Stephen E. Bialkowski; Analytical Chemistry

Binary Code Decimal to Binary Program Modification of a Popular Digital Delay Module, Stephen E. Bialkowski; Review of Scientific Instruments

Pulsed Infrared Laser Photothermal Spectroscopy in Gas Phase Chemical Analysis, Stephen E. Bialkowski; IEEE Technical Digest

Pulsed‐Laser Photothermal Spectroscopy, Stephen E. Bialkowski; Spectroscopy

Pulsed Laser Thermal Lens Spectrophotometry of Liquid Samples Using an Optical Fiber Beam Guidewith Interference Orthogonal Signal Processing, Stephen E. Bialkowski; Analytical Chemistry

The Basis Set Dependence of Structures and Energies of Various States of Cyclodisiloxane, R. Brenstein and Steve Scheiner; International Journal of Quantum Chemistry

Analysis of the Principles Governing Proton-Transfer Reactions. Carboxyl Group, Eric A. Hillenbrand and Steve Scheiner; Journal of the American Chemical Society

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Additivity of the Effects of External Ions and Dipoles upon the Energetics of Proton Transfer, I. J. Kurnig and Steve Scheiner; International Journal of Quantum Chemistry

Ab Initio Study of Structure and Cooperativity in H3N-HF-HF and H3P-HF-HF, Ingrid J. Kurnig, M. M. Szczesniak, and Steve Scheiner; The Journal of Physical Chemistry