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4
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Gas-Phase Stability of Tetrahedral Multiply Charged Anions: A Conceptual andComputational DFT Study
Generalizing the Breakdown of the Maximum Hardness and Minimum PolarizabilitiesPrinciples for Nontotally Symmetric Vibrations to Non-π-Conjugated Organic Molecules
Proton Transfer of NH3−HCl Catalyzed by Only One Molecule
Bonding Patterns in a Strong 3c2e C−H···C Hydrogen Bond
Electronic Structure of Mercury Oligomers and Exciplexes: Models for Long-Range/Multicenter Bonding in Phosphorescent Transition-Metal Compounds
Exploring the Lower Limit in Hydrogen Bonds: Analysis of Weak C−H···O and C−H···πInteractions in Substituted Coumarins from Charge Density Analysis
The 5-Dehydro-m-xylylene Triradical and Its Nitrogen and Phosphorus Derivatives: Open-Shell Doublet versus Quartet Ground State.
Monte Carlo Studies of Isomers, Structures, and Properties in Benzene−CyclohexaneClusters: Computation Strategy and Application to the Dimer and Trimer,(C6H6)(C6H12)n, n = 1−2
Ab Initio Study of Cyclobutane: Molecular Structure, Ring-Puckering Potential, and Originof the Inversion Barrier
Collision-Partner Dependence of Energy Transfer between the CH A2Δ and B2Σ- States
Carbodiimide Production from Cyanamide by UV Irradiation and Thermal Reaction onAmorphous Water Ice
Striving To Understand the Photophysics and Photochemistry of Thiophosgene: ACombined CASSCF and MR−CI Study
Argon Predissociation Spectroscopy of the OH-·H2O and Cl-·H2O Complexes in the1000−1900 cm-1 Region: Intramolecular Bending Transitions and the Search for theShared-Proton Fundamental in the Hydroxide Monohydrate
Overtone-Induced Decarboxylation: A Potential Sink for Atmospheric Diacids
Thermal Decomposition of HO2NO2 (Peroxynitric Acid, PNA): Rate Coefficient andDetermination of the Enthalpy of Formation
Quantum-Chemical Investigation of the Electroabsorption Spectra of DirectlyMeso−Meso-Linked Porphyrin Arrays: Essential Role of Charge-Transfer Excited StatesAccidentally Overlapping with Soret Bands
Raman Spectroscopic Studies on Single Supersaturated Droplets of Sodium and MagnesiumAcetate
In-Plume Thermodynamics of the MALDI Generation of Fluorofullerene Anions
Role of Hartree−Fock and Kohn−Sham Orbitals in the Basis Set Superposition Error forSystems Linked by Hydrogen Bonds
Cu3C4-: A New Sandwich Molecule with Two Revolving C22- Units
Charge-Transfer-Type Fluorescence of 4-(1H-Pyrrol-1-yl)benzonitrile (PBN) andN-Phenylpyrrole (PP) in Cryogenic Matrixes: Evidence for Direct Excitation of theCT Band
Fast Excited-State Intramolecular Proton Transfer and Subnanosecond Dynamic StokesShift of Time-Resolved Fluorescence Spectra of the 5-Methoxysalicylic Acid/Diethyl etherComplex
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