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Theoretical Approach to the Calculation of Vibrational Raman Spectra in Solution within the Polarizable Continuum Model
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Vibrational Relaxation in Liquids with Rather Strong Intermolecular Interactions
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Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians
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Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the apparent charges
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The effect of the internal field on Raman scattering cross sections
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Absolute Raman intensities of liquids
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Effects of hydrogen bonding on the Raman intensities of methanol, ethanol and water
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Raman Spectroscopy of Gases and Liquids
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Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
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Solvent effects on raman band intersities. II. Influcence of the anistropic character of molecular polarizability
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On the calculation of absolute Raman scattering cross sections from Raman scattering coefficients
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Solvent effects on Raman band intensities
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The structure and properties of water
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Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
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Solvent effects on the internal rotation of neutral and protonated glyoxal
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Solvent effects on Raman and infra-red intensities in the “continuous dielectric” model
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Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle
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Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: a comparison of standard methods
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Accurate static polarizabilities by density functional theory: assessment of the PBE0 model
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Organic Materials for Second-Order Non-Linear Optics
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Solvent effects on vibrational modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones
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A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of l-alanine
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Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
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Advanced Quantum Chemistry. Theory of Interactions between Molecules and Electromagnetic Fields.
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Electric Moments of Molecules in Liquids
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On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model
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Solvent Effects on Nuclear Shieldings: Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects?
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Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
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Theoretical Study of Aqueous N-Acetyl- l -alanine N‘-Methylamide: Structures and Raman, VCD, and ROA Spectra
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On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods
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Structure and Vibrational Spectra of the Zwitterion l -Alanine in the Presence of Explicit Water Molecules: A Density Functional Analysis
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An Attempt To Bridge the Gap between Computation and Experiment for Nonlinear Optical Properties: Macroscopic Susceptibilities in Solution
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New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals
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Raman intensities using time dependent density functional theory
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Evidence for short-range orientation effects in dipolar aprotic liquids from vibrational spectroscopy. Part 1.—Ethylene and propylene carbonates
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Evidence for short-range orientation effects in dipolar aprotic liquids from vibrational spectroscopy. Part 2.—Carbonyl compounds
inferredcites →https://doi.org/10.1063/1.1328070openalex-snapshot
Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model
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Infrared Intensities in Liquid and Gas Phases
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Vibrational Intensities in Halogenated Methanes. III. The Interpretation of Solution Data
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Liquid-Gas Infrared Intensities, Pressure-Induced Absorption, and the Temperature Dependence of Infrared Intensities in Liquids
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Absorption of Light in Organic Compounds
inferredcites →https://doi.org/10.1063/1.438557openalex-snapshot
Local order and vibrational coupling in solutions of polar molecules
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The effect of composition on the noncoincidence of the isotropic and anisotropic Raman frequencies and its intrepretation by means of a simple dielectric model
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Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application
inferredcites →https://doi.org/10.1063/1.472771openalex-snapshot
Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution
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Study of the methanol trimer potential energy surface
inferredcites →https://doi.org/10.1063/1.474659openalex-snapshot
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
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Effective polarizabilities and local field corrections for nonlinear optical experiments in condensed media
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A semiclassical approximation model for properties of molecules in solution
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Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models
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Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes
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Comparison study of the prediction of Raman intensities using electronic structure methods
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Modeling of dynamic molecular solvent properties using local and cavity field approaches
inferredcites →https://doi.org/10.1063/1.481108openalex-snapshot
Refinements on solvation continuum models: Hydrogen-bond effects on the OH stretch in liquid water and methanol
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Raman Spectroscopy of Gases and Liquids
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The Structure and Properties of Water
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Light Flux received by a Spectrograph from a Spatially Extended Refracting Source
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Generalized Gradient Approximation Made Simple
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Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties
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Study of the Experimental Factors Affecting Raman Band Intensities in Liquids*
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Simple Approach to Determining Absolute Raman Cross Sections Using an Optical Parametric Oscillator
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