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Beratan David N.
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Calculation of tunneling matrix elements in rigid systems: mixed-valence dithiaspirocyclobutane molecules
Influence of gap states on the nonresonant second hyperpolarizabilities of conjugated organic polymers
Electron tunneling through rigid molecular bridges: bicyclo[2.2.2]octane
Structure-function relationships for .beta., the first molecular hyperpolarizability
Some aspects of electron-transfer reaction dynamics.
Adiabaticity criteria for outer-sphere bimolecular electron-transfer reactions
Electronic coupling in starburst dendrimers: connectivity, disorder, and finite size effects in macromolecular Bethe lattices
Electrostatic Control of Electron Transfer betweenMyoglobin and Cytochrome b5: Effect ofMethylating the Heme Propionates of Zn-Myoglobin
Dynamic Docking and Electron Transfer betweenZn-myoglobin and Cytochrome b5
Hole Size and Energetics in Double Helical DNA: Competition between QuantumDelocalization and Solvation Localization
Optical Rotation of Noncovalent Aggregates
PNA versus DNA: Effects of Structural Fluctuations on Electronic Structure and Hole-Transport Mechanisms
Solution Structure of a Peptide Nucleic Acid Duplex from NMR Data: Features and Limitations
Optical Rotation Computation, Total Synthesis, and StereochemistryAssignment of the Marine Natural Product Pitiamide A
Designing Molecules with Optimal Properties Using the Linear Combination of AtomicPotentials Approach in an AM1 Semiempirical Framework
Tunneling Energy Effects on GC Oxidation in DNA
Determining Absolute Configuration in Flexible Molecules: A CaseStudy
Structure of the Ochratoxin A Binding Site within Human Serum Albumin
Hepatitis C Virus NS5B Polymerase: QM/MM Calculations Show the Important Role ofthe Internal Energy in Ligand Binding
Tunneling while Pulling: The Dependence of Tunneling Current on End-to-End Distance ina Flexible Molecule
The Degree of Charge Transfer in Ground and Charge-Separated StatesRevealed by Ultrafast Visible Pump/Mid-IR Probe Spectroscopy
Protein Phosphorylation and Intermolecular ElectronTransfer: A Joint Experimental and Computational Study of aHormone Biosynthesis Pathway
Simulation of Electron Transfer between Cytochrome c2 and the Bacterial PhotosyntheticReaction Center: Brownian Dynamics Analysis of the Native Proteins and Double Mutants
Simulation of Scanning Tunneling Microscope Images of 1,3-Cyclohexadiene Bound to aSilicon Surface
Optical Rotation of Noncovalent Aggregates [J. Am.Chem. Soc.2003, 125, 15696−15697].
The Nature of Tunneling Pathway and Average Packing Density Models forProtein-Mediated Electron Transfer
Dynamic Docking and Electron-Transfer between Cytochromeb5 and a Suite of Myoglobin Surface-Charge Mutants.Introduction of a Functional-Docking Algorithm forProtein−Protein Complexes
Inelastic Electron Tunneling Erases Coupling-Pathway Interferences
Ab Initio Based Calculations of Electron-Transfer Rates in Metalloproteins
Conformationally Averaged Score Functions for Electronic Propagation in Proteins
Generalized Mulliken−Hush Analysis of Electronic CouplingInteractions in Compressed π-StackedPorphyrin−Bridge−Quinone Systems
Designing Molecules by Optimizing Potentials
Binding of Ochratoxin A to Human Serum Albumin Stabilized by a Protein−Ligand IonPair
Molecular Design of Porphyrin-Based Nonlinear Optical Materials
Bond-Mediated Electron Tunneling inRuthenium-Modified High-Potential Iron−SulfurProtein
The Nature of Tunnel Splitting Mediated by Stacked Aromatics
Mapping electron tunneling pathways: an algorithm that finds the "minimum length"/maximum coupling pathway between electron donors and acceptors in proteins
Electron tunneling pathways in ruthenated proteins
Tunneling pathway and redox-state-dependent electronic couplings at nearly fixed distance in electron transfer proteins
Electron transfer in DNA: predictions of exponential growth and decay of coupling with donor-acceptor distance
Nonlinear susceptibilities of finite conjugated organic polymers
What is the Anharmonicity of a Molecule's Electronic Wave Function?
Electronic shift register memory based on molecular electron-transfer reactions
Molecular bridge effects on distant charge tunneling
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