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Solvent Effects on Molecular and Ionic Spectra. 6. Hydrogen Bonding and the Delocalized Nature of the First 1(n,.pi.*) Excited State of Pyrazine
The Nature of the Near-Infrared Electronic Absorption at 1250 nm in the Spectra of the Radical Cations of the Special Pairs in the Photosynthetic Reaction Centers of Rhodobacter sphaeroides and Rhodopseudomonas Viridis
Solvent Effects on Molecular and Ionic Spectra. 4. Photochemistry of Fe2+(H2O)6 in Water Revisited: Possible Mechanisms for the Primary Absorption Process Leading to Electron Ejection
Electron transfer and energy transfer through bridged systems. 5. Intermetallic coupling and electronic spectra of the bis(pentaammineruthenium) complexes of .alpha.,.omega.-dipyridyl trans-polyenes in nitrobenzene
The Solvation of Acetonitrile
Switchable Electronic Coupling in Model OligoporphyrinMolecular Wires Examined through the Measurement andAssignment of Electronic Absorption Spectra
Explanation of the Anomalous Complexation of Silver(I) with Ammonia in Terms of thePoor Affinity of the Ion for Water
Models for the Structure and Electronic Transmission of Carbon Nanotubes CovalentlyLinked by a Molecular Bridge via Amide Couplings
Formation of Gold−Methanethiyl Self-Assembled Monolayers
Singlet and Triplet Valence Excited States of Pyrimidine
A Unified Description of the Electrochemical, ChargeDistribution, and Spectroscopic Properties of the Special-PairRadical Cation in Bacterial Photosynthesis
First Singlet (n,π*) Excited State of Hydrogen-Bonded Complexes between Waterand Pyrimidine
Control of the Orbital Delocalization and Implications for Molecular Rectification in theRadical Anions of Porphyrins with Coplanar 90° and 180° β,β‘-Fused Extensions
Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrinsand Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations
The Manganite−Water Interface
The Effect of Alkylation of N- and O-Donor Atoms on Their Strength of Coordination toSilver(I)
The First Singlet (n,π*) and (π,π*) Excited States of the Hydrogen-Bonded Complexbetween Water and Pyridine
The Green's Function Density Functional Tight-Binding (gDFTB) Method for MolecularElectronic Conduction
Chemisorbed and Physisorbed Structures for 1,10-Phenanthroline andDipyrido[3,2-a:2‘,3‘-c]phenazine on Au(111)
Solvent Effects on Molecular and Ionic Spectra. 7. Modelingthe Absorption and Electroabsorption Spectra of Pentaammine-ruthenium(II) Pyrazine and Its Conjugate Acid in Water
The Lowest Singlet (n,π*) and (π,π*) Excited States of the Hydrogen-Bonded Complexbetween Water and Pyrazine
Coexistence of Multiple Conformations in Cysteamine Monolayers on Au(111)
Modeling the Bacterial Photosynthetic Reaction Center. 4. TheStructural, Electrochemical, and Hydrogen-Bonding Properties of 22Mutants of Rhodobacter sphaeroides
The Low-Lying Excited States of Pyridine
The Need for Quantum-Mechanical Treatment of Capacitance and Related Properties ofNanoelectrodes
Charge Delocalization in the Special-Pair Radical Cation of Mutant Reaction Centers ofRhodobacter sphaeroides from Stark Spectra and Nonadiabatic Spectral Simulations
Successful a Priori Modeling of CO Adsorption on Pt(111)Using Periodic Hybrid Density Functional Theory
Modeling the Bacterial Photosynthetic Reaction Center 3: Interpretation of Effectsof Site-Directed Mutagenesis on the Special-Pair Midpoint Potential
Adsorption of Pyridine on the Gold(111) Surface: Implications for “Alligator Clips” forMolecular Wires
Understanding the Chemisorption of 2-Methyl-2-propanethiol on Au(111)
Assignment of the Qy Absorption Spectrum of Photosystem-I from Thermosynechococcuselongatus Based on CAM-B3LYP Calculations at the PW91-Optimized Protein Structure
Understanding and Improving Solid-State Polymer/C60-Fullerene Bulk-Heterojunction SolarCells Using Ternary Porphyrin Blends
Application of the Computationally Efficient Self-Consistent-Charge Density-FunctionalTight-Binding Method to Magnesium-Containing Molecules
Electron and energy transfer through bridged systems. 6. Molecular switches: the critical field in electric field activated bistable molecules
Electron transfer and energy transfer through bridged systems. 4. Intermetallic coupling and electronic spectra of the bis(pentaammineruthenium) complexes of .alpha.,.omega.-dipyridyl trans-polyenes in deuterium oxide
The Mechanism of Inner-Hydrogen Migration in Free Base Porphyrin: Ab Initio MP2 Calculations
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