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Evaporation of Water through Butanol Films at the Surface of Supercooled Sulfuric Acid
Scaled Opposite Spin Second Order Møller−Plesset Theory with Improved PhysicalDescription of Long-Range Dispersion Interactions
Basis Set and Density Functional Dependence of Vibrational Raman Optical ActivityCalculations
Potential Energy Surfaces for Gas-Phase SN2 Reactions Involving Nitriles and SubstitutedNitriles
Potential Energy Surfaces, Product Distributions and Thermal Rate Coefficients of theReaction of O(3P) with C2H4(XAg): A Comprehensive Theoretical Study
Theoretical Isotropic Hyperfine Coupling Constants of Third-Row Nuclei (29Si, 31P, and 33S)
Molecular Modeling of the Short-Side-Chain Perfluorosulfonic Acid Membrane
Probing Weak Molecular Orbital Interactions in Non-Conjugated Diene Molecules byMeans of Near-Edge X-ray Absorption Spectroscopy
Spectroscopic and Excited-State Properties of Tri-9-anthrylborane II: Electroabsorptionand Electrofluorescence Spectra
The Peculiar Kinetics of the Reaction between Acetylene and the Cyclopentadienyl Radical
Temperature Dependence of Anisotropy Decay and Solvation Dynamics of Coumarin 153 inγ-Cyclodextrin Aggregates
Thermal Decomposition of the Perfluorinated Peroxides CF3OC(O)OOC(O)F andCF3OC(O)OOCF3
On the Nature of Metal−Carbon Bonding: AIM and ELF Analyses of MCHn (n = 1−3)Compounds Containing Early Transition Metals
Efficient Multipole Model and Linear Scaling of NDDO-Based Methods
Time Evolution of Density Fluctuation in the Supercritical Region. 2. Comparison ofHydrogen- and Non-hydrogen-Bonded Fluids
Surfactant Control of Gas Uptake: Effect of Butanol Films on HCl and HBr Entry intoSupercooled Sulfuric Acid
Three-State Conical Intersections in Nucleic Acid Bases
On the Spectral Similarity of Bridging and Nonbridging Oxygen in Tellurites
Theoretical Study of the Diels−Alder Reactions between Singlet (1Δg) Oxygen and Acenes
Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical IntersectionParallel to Excited State Intramolecular Proton Transfer (ESIPT) ino-Hydroxyphenyl-(1,3,5)-triazine
Photophysical Properties of a Series of Free-Base Corroles
M5H5X (M = Ag, Au, Pd, Pt; X = Si, Ge, P, S): Hydrometal Pentagons with D5h PlanarPentacoordinate Nonmetal Centers
Formamide Tautomerization: Catalytic Role of Formic Acid
Trends in R−X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3,OH, F): A Surprising Shortcoming of Density Functional Theory
Surface-Enhanced Raman Spectroscopy as a Probe of Competitive Binding by Anions toCitrate-Reduced Silver Colloids
Quantum Chemical Studies of Mononuclear Zinc Species of Hydration and Hydrolysis
Group Additive Values for the Gas Phase Standard Enthalpy of Formation ofHydrocarbons and Hydrocarbon Radicals
Temperature Dependence of Local Density Augmentation for AcetophenoneN,N,N‘,N‘-Tetramethylbenzidine Exciplex in Supercritical Water
Topological Analysis of the Electron Density in Model Azolium Systems for ThiaminStructure−Function: Sulfur Is the Electron Sink and Positively Polarized Carbanions Actas Nucleophiles
Electron Density and Energy Decomposition Analysis in Hydrogen-Bonded Complexes ofAzabenzenes with Water, Acetamide, and Thioacetamide
Fluorescence Modulation with Photochromic Switches
Structures and Energetics of Hydrated Oxygen Anion Clusters
Photophysical Properties of Borondipyrromethene Analogues in Solution
Generation of Orbitals that Control Molecular Reactivity: Projected Reactive OrbitalApproach
Anion Chelation-Induced Porphyrin Protonation and Its Application for Chloride AnionSensing
Spectroscopic and Excited-State Properties of Tri-9-anthrylborane I: Solvent PolarityEffects
Peculiarities of Magnetic and Spin Effects in a Biradical/Stable Radical Complex(Three-Spin System). Theory and Comparison with Experiment
Novel Cage Clusters of MoS2 in the Gas Phase
CH···O and CH···F Links Form the Cage Structure of Dioxane−Trifluoromethane
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