Continuum solvation models are widely used to accurately estimate solvent effects on energy, structural and spectroscopic properties of complex molecular systems. The polarizable continuum model (PCM) is one of the most versatile among the continuum models because of the variety of properties that can be computed and the diversity of methods that can be used to describe the solute from molecula...

the acidity constants (pka) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (c-pcm) solvation model. the gasphaseenergies at the density functional theory (dft-mpw1pw91) and solvation energies athartree fock (hf) are combined to estimate the pka values which are very close to the experimentalvalues where, and ...

We present an extension of the Polarizable Continuum Model (PCM) to the calculation of solvent effects on indirect spin–spin coupling constants for Hartree– Fock wave functions and Density Functional Theory. This is achieved by implementing the PCM model for singlet and triplet linear response functions. The new code is used for calculating the solvent effects on the indirect spin–spin coupling...

Pharmacological and physicochemical classification of the furan and thiophene amide derivatives by multiple regression analysis and partial least square (PLS) based on semi-empirical ab initio molecular modeling studies and high-performance liquid chromatography (HPLC) retention data is proposed. Structural parameters obtained from the PCM (Polarizable Continuum Model) method and the literature...

We present the gauge invariant atomic orbital ~GIAO! calculation of nuclear magnetic shieldings for solvated molecules described within the polarizable continuum model ~PCM!. The performance of the PCM-GIAO approach is tested in a benchmark calculation of isotropic C, N, and O shielding constants for CH3CN and CH3NO2 in vacuo and in water, both at the Hartree–Fock and density functional levels ...

The solvation of alanine is investigated, with a focus on adding a sufficient number of discrete water molecules to determine the first solvation shell for both the nonionized (N) and zwitterionic (Z) forms to converge the enthalpy of solvation and the enthalpy difference for the two forms of alanine. Monte Carlo sampling was employed using the generalized effective fragment potential (EFP) met...

A previous analytical investigation of the generalized Born (GB) implicit solvation model is extended to solvents of nonzero ionic strength. The GB model with salt effects (GB-SE) is shown to resemble the Debye-Hückel-like screening model (DESMO), a polarizable continuum model (PCM) that we have recently developed for salty solutions. DESMO may be regarded either as a generalization of the cond...

We present a study of excitation energies in solution at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory. The solvent effect is introduced with a state specific polarizable continuum model (PCM), where the solute-solvent interaction is specific for the state of interest. Three definitions of the excited state one-particle density matrix (1PDM) are tested in...

The combination of the coupled cluster (CC) method with the polarizable continuum model (PCM) of solvation requires a much larger computational effort than gas phase CC calculations, since the PCM contribution depends nonlinearly on the CC reduced density: perturbation theory energy and density (PTED) scheme. An approximation can be introduced that neglects the "correlation" PCM contribution an...