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1997
Influence of Isotopic Substitution on Strength of Hydrogen Bonds of Common Organic Groups, M. Cuma and Steve Scheiner
Isotope Effect Studies on the Calcineurin Phosphoryl- Transfer Reaction: Transition State Structure and Effect of Calmodulin and Mn+2, Alvan C. Hengge and B. L. Martin
Examination of the Transition State of the Low- Molecular Mass Small Tyrosine Phosphatase 1. Comparisons with Other Protein Phosphatases, Alvan C. Hengge, Y. Zhao, L. Wu, and Z. Y. Zhang
Kinetic Isotope Effects for Acyl Transfer from p- Nitrophenyl Acetate to Hydroxylamine Show a pH-Dependent Change in Mechanism, R. A. Hess, Alvan C. Hengge, and W. W. Cleland
BN-Naphthalene and Carbon-Containing Derivatives: An Ab Initio Study, T. Kar, D. E. Elmore, and Steve Scheiner
Structure, Energetics and Vibrational Spectra of Dimers, Trimers, and Tetramers of HX (X = Cl, Br, I), Z. Latajka and Steve Scheiner
Heavy-Atom Isotope Effects on Reactions of Co(III)-Bound p-Nitrophenyl Phosphate: Nucleophilic Displacements of p-Nitrophenol and Dissociation of p-Nitrophenyl Phosphate, J. Rawlings, Alvan C. Hengge, and W. W. Cleland
Hydrogen Bonding. A Theoretical Perspective, Steve Scheiner
Molecular Interactions. From van der Waals to Strongly Bound Complexes, Steve Scheiner
Review of: Theoretical & Physical Principles of Organic Reactivity, by Addy Pross, Steve Scheiner
Excited State Intramolecular Proton Transfer in Anionic Analogues of Malonaldehyde, Steve Scheiner, T. Kar, and M. Cuma
Temperature‐Dependent Electron Capture Detector Response to Common Alternative Fluorocarbons, Sonia R. Sousa and Stephen E. Bialkowski
O-18 Isotope Effects Support a Concerted Mechanism for Ribonuclease A, G. A. Sowa, Alvan C. Hengge, and W. W. Cleland
1996
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
Photothermal Spectroscopy Methods for Chemical Analysis, Stephen E. Bialkowski
Sub‐Shot‐Noise Light Sources: A Quiet Revolution in Light Control, Stephen E. Bialkowski
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
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
Three-Center Bond Index Profiles, T. Kar and Steve Scheiner
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
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
Relative Stability of Hydrogen and Deuterium Bonds, Steve Scheiner and Martin Cuma
The Proton Transfer Properties of Imidazole, Steve Scheiner and M. Yi
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
Detection of Dityrosine in Apoferritin, Stephen E. Bialkowski
Obtaining Accurate Measurements of Organic Dye Solutions using Pulsed Laser Photothermal Deflection Spectroscopy Agnès Chartier, Stephen E. Bialkowski
Mechanisms of Phosphoryl and Acyl Transfer, W. W. Cleland and Alvan C. Hengge
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
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
Studies of Transition-State Structures in Phosphoryl Transfer Reactions of Phosphodiesters of p-Nitrophenol, Alvan C. Hengge, A. E. Tobin, and W. W. Cleland
Proton and Lithium Ion Transfer between Two Water Molecules with an External Restraining Force, Tapas Kar and Steve Scheiner
Hardness Profiles of Some 1,2-Hydrogen Shift Reactions, T. Kar and Steve Scheiner
Proton Transfer in H5O2+ and H3O2- with an External Restraining Force, T. Kar and Steve Scheiner
Proton Transfer in Ground and Excited Electronic States of Glyoxalmonohydrazine, K. Luth and Steve Scheiner
Laser Excited Fluorescence of Dityrosine, Sahar F. Mahmoud and Stephen E. Bialkowski
Transfer of a Proton between N atoms in Excited Electronic States of 1,5-Diaza-1,3-Pentadiene, C. Rovira and Steve Scheiner
Comparison of Lithium and Hydrogen Bonds, Steve Scheiner
The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes, Steve Scheiner and Tapas Kar
Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-Hydroxyacetophenone, M. V. Vener and Steve Scheiner
1994
Optical Bleaching Kinetics of Ethylene Observed with Pulsed Infrared Laser Excited Photothermal Lens Spectrometry, Stephen E. Bialkowski and Z. F. He
Ab initio study of He(1S)+Cl2(X 1Σg,3Πu) potential energy surfaces, G. Chalasinski, M. Gutowski, M. M. Szczesniak, and Steve Scheiner
Variation of Atomic Charges during Proton Transfer in Hydrogen Bonds, J. Florian and Steve Scheiner
Transition-State Structures for Phosphoryl- Transfer Reactions of p-Nitrophenyl Phosphate, Alvan C. Hengge, W. A. Edens, and H. Elsing
Excited State Energetics and Proton Transfer Barriers in Malonaldehyde, K. Luth and Steve Scheiner
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
Molecular Modeling of the Antiarrhythmic - Receptor Interaction, M. Remko, Steve Scheiner, and B. M. Rode
Ab Initio Studies of Hydrogen Bonds. The Water Dimer Paradigm, Steve Scheiner
Bent Hydrogen Bonds and Proton Transfers, Steve Scheiner
Calculation of Deuterium Isotope Effects in Proton Transfer Reactions, Steve Scheiner
Relationship between Strength of Hydrogen Bond and Barrier to Proton Transfer, Steve Scheiner
Search for Analytical Functions to Simulate Proton Transfers in Hydrogen Bonds, Steve Scheiner and X. Duan
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
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
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
Behavior of Interaction Energy and Intramolecular Bond Stretch in Linear and Bifurcated Hydrogen Bonds, X. Duan and Steve Scheiner
Modeling Proton Transfer Potentials in Angularly Deformed Hydrogen Bonds, X. Duan, Steve Scheiner, and R. Wang
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
Variational Transition State Theory Calculation of Proton Transfer Dynamics in (H3CH··CH3)-, A. D. Isaacson, L. Wang, and Steve Scheiner
Comparison of Ground and Triplet State Geometries of Malonaldehyde, K. Luth and Steve Scheiner
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
Hydrogen Bonding and Proton Transfers of the Amide Group, Steve Scheiner and Lan Wang
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
1992
Pulsed‐Laser Excited Differential Photothermal Deflection Spectrometry, Stephen E. Bialkowski, Xu Gu, Pete E. Poston, and Linda S. Powers
Transition Saturation in Ethylene Observed with Infrared Photothermal Spectrometry, Stephen E. Bialkowski and Zhi-Fang He
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
Energetics, Proton Transfer Rates, and Kinetic Isotope Effects in Bent Hydrogen Bonds, Xiaofeng Duan and Steve Scheiner
Analytic Functions Fit to Proton Transfer Potentials, X. Duan and Steve Scheiner
Fundamental Aspects of Lithium Ion Transfer, X. Duan and Steve Scheiner
Modeling of Coupled Proton Transfers by Analytic Functions, X. Duan and Steve Scheiner
Can Acyl Transfer Occur by a Concerted Mechanism? Direct Evidence from Heavy Atom Isotope Effects, Alvan C. Hengge
Comparison of BaTiO3 Optical Novelty Configuration and Photothermal Lensing Configuration in Photothermal Experiments, Shashi D. Kalaskar and Stephen E. Bialkowski
Proton Transfer in the Ground and First Excited Triplet States of Malonaldehyde, Z. Latajka and Steve Scheiner
The Proton Position in Amine-HX (X=Br, I) Complexes, Z. Latajka, Steve Scheiner, and H. Ratajczak
Calculation of Barriers to Proton Transfer Using a Variety of Electron Correlation Methods, K. Luth and Steve Scheiner
Calculation of barriers to proton transfer using multiconfiguration self‐consistent‐field methods. I. Effects of localization, K. Luth and Steve Scheiner
Calculation of barriers to proton transfer using variations of multiconfiguration self‐consistent‐field methods. II. Configuration interaction, K. Luth and Steve Scheiner
Diffractive Properties of Gelatin as an Aerogel, Richard D. Rallison and Stephen E. Bialkowski
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
Effect of Bond Multiplicity upon Hydrogen Bonding and Proton Transfers. Double Bonded Atoms, Steve Scheiner and Lan Wang
1991
Expectation‐Maximization Algorithm for Regression, Deconvolution, and Smoothing of Shot‐Noise‐ Limit Data, Stephen E. Bialkowski
Using Optical Novelty Filters in Analytical Spectroscopy, Stephen E. Bialkowski
Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes, Y. Bouteiller, Z. Latajka, H. Ratajczak, and Steve Scheiner
Ab initio study of intermolecular potential of H2O trimer, G. Chalasinski, M. M. Szczesniak, P. Cieplak, and Steve Scheiner
Ab initio study of the intermolecular potential of Ar–H2O, G. Chalasinski, M. M. Szczesniak, and Steve Scheiner
Oxygen-18 Exchange in Nitrophenols: Significance for Labeling and Isotope Effect Experiments, Alvan C. Hengge
Mechanism of Phosphodiester Cleavage with β–Cyclodextrin, Alvan C. Hengge and W. W. Cleland
Phosphoryl Transfer Reactions of Phosphodiesters: Characterization of Transition States by Heavy Atom Isotope Effects, Alvan C. Hengge and W. W. Cleland
AM1 and Ab Initio Studies of Aminomethylphosphonic Acid, Z. Latajka, H. Ratajczak, Steve Scheiner, and J. Barycki
Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HCl, Z. Latajka, H. Ratajczak, Th. Zeegers-Huyskens, and Steve Scheiner
Correlated Proton Transfer Potentials. (HO-H-OH)- and (H2O-H-OH2)+, Z. Latajka and Steve Scheiner
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
Isotropy of Ion Interactions: NH4+ vs K+, J. F. Liebman, M. J. Romm, M. Meot-Ner, S. M. Cybulski, and Steve Scheiner
Deprotonation Energy and Charge Redistribution in Excited States of Acetylene, V. Marundarajan and Steve Scheiner
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
Ab Initio Studies of Hydrogen Bonding, Steve Scheiner
