Sequential Monte Carlo/Quantum

The Dipole Polarizability of F in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study... [Pg.141]

K. Coutinho, S. Canuto, Solvent effects from a sequential Monte Carlo-quantum mechanics approach. Adv. Quantum Chem. 28, 89-105 (1997)... [Pg.336]

K. Coutinho, S. Canuto, Sequential Monte Carlo/quantum mechanics study of the dipole polarizability of atomic liquids The argon case, in Atoms, Molecules and Clusters in Electric Fields. Theoretical Approaches to the Calculation of Electric Polarizabilities, ed. by G. Maroulis (Imperial College Press, London, 2006), pp. 405 120... [Pg.336]

T. Malaspina et al., Ab initio calculation of hydrogen bonds in liquids A sequential Monte Carlo quantum mechanics study of pyridine in water. J. Chem. Phys. 117, 1692-1699 (2002)... [Pg.336]

S. Canuto et al., The dipole polarizability of F" in aqueous solution. A sequential Monte Carlo/ quantum mechanics study. Adv. Quantum Chem. 48, 141-150 (2005)... [Pg.336]

Coutinho, K. and Canuto S., The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water. J. Mol.Struct. (THEOCHEM) ... [Pg.97]

Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical... [Pg.89]

Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon... [Pg.327]

Sequential Monte Carlo and Quantum Mechanics Calculation... [Pg.329]

An approach based on the sequential use of Monte Carlo simulation and Quantum Mechanics is suggested for the treatment of solvent effects with special attention to solvatochromic shifts. The basic idea is to treat the solute, the solvent and its interaction by quantum mechanics. This is a totally discrete model that avoids the use of a dielectric continuum. Statistical analysis is used to obtain uncorrelated structures. The radial distribution function is used to determine the solvation shells. Quantum mechanical calculations are then performed in supermolecular structures and the spectral shifts are obtained using ensemble average. Attention is also given to the case of specific hydrogen bond between the solute and solvent. [Pg.89]

Table 5.2. Experimental vibrational redshifts for DF and HF with sequential addition of argon solvent atoms. Also shown are redshifts calculated using diffusion quantum Monte Carlo techniques from Ref. 66 and bound state variational calculations by Ernesti and Hutson from Refs. 9,11. The two columns reflect the values calculated within the approximation of pairwise additivity, and including the corrective three-body terms as described more fully in the text. [Pg.247]

The analysis of the properties of mesityl oxide in aqueous solution was based on the continuous and discrete models of the solvent. Here, we used the polarizable continuum model (PCM) [32, 33], and for the discrete model of the solvent, we performed the sequential use of quantum mechanics and molecular mechanics methods, S-QM/MM [20, 21]. In the S-QM/MM procedure, initially the liquid-phase configurations are sampled from molecular simulations, and after statistical analysis, only configurations with less than 10 % of statistical correlation are selected and submitted to quantum mechanical calculations. In our study, we used the Monte Carlo method (MC) with... [Pg.54]