Browsing Articles publicats (D-Q) by Subject "Polarization (Nuclear physics)"

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates

On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally Symmetric Vibrations and the Pseudo Jahn-Teller Effect

Linear response functions for a vibrational configuration interaction state

Variational calculation of static and dynamic vibrational nonlinear optical properties

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

Importance of the basis set for the spin-state energetics of iron complexes

Spin-State Corrected Gaussian-Type Orbital Basis Sets

On the Contribution of Mixed Terms in Response Function Treatment of Vibrational Nonlinear Optical Properties

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Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF

Performance of Density Functional Theory in Computing Nonresonant Vibrational (Hyper)Polarizabilities

Characterization and quantification of polyradical character

Energetics of charges in organic semiconductors and at organic donor-acceptor interfaces

Rapid determination of polarizability exaltation in fullerene-based nanostructures

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On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

Vibrational nonlinear optical properties of spatially confined weakly bound complexes

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems