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Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization.
The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and compared with the same spectrum in gas phase. Five transitions are considered, and the correspondingExpand
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Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments
Sequential Monte Carlo/Quantum Mechanical (S-MC/QM) calculations of the dipole moment of liquid water using extensive and different quantum chemical methods and statistically converged results giveExpand
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A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene
We examine the spectroscopic red shifts that occur when benzene is dissolved in (liquid) benzene, in cyclohexane, in carbon tetrachloride, and in water. For this we develop a mixed classical/quantumExpand
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From hydrogen bond to bulk: Solvation analysis of then-?* transition of formaldehyde in water
Supermolecular calculations that treat both the solute and the solvent quantum mechanically are performed to analyze the n- transition of formaldehyde in water. The liquid structures are generated byExpand
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Converged electronic polarization of acetone in liquid water and the role in the n–π∗ transition
The electronic polarization of acetone in liquid water is obtained using an iterative procedure in the sequential Monte Carlo/quantum mechanics methodology. MP2/aug-cc-pVDZ calculations of the dipoleExpand
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The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water
Abstract The sequential Monte Carlo quantum mechanics methodology is used to obtain the solvent effects on the Stokes shift of acetone in water. One of the great advantages of this methodology isExpand
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Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution
In this paper we prove that a configuration interaction electronic structure calculation on a supermolecule that contains only single excitations includes dispersion interactions between the twoExpand
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Sampling configurations in Monte Carlo simulations for quantum mechanical studies of solvent effects
Discrete models obtained from computer simulation are in increase use to study solvent effects. The approach consists of generating supermolecular structures for quantum mechanical calculations. TheExpand
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Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation
The electronic polarization of liquid acetonitrile is investigated using the sequential Monte Carlo/quantum mechanics methodology. Second-order Moller–Plesset and density-functional theoryExpand
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