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An efficient statistically converged average configuration for solvent effects
Abstract Using statistically uncorrelated solute–solvent configurations generated by Monte Carlo simulation a simpler and efficient implementation of the averaged solvent electrostatic potential isExpand
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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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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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A theoretical investigation of electric properties of L-arginine phosphate monohydrate including environment polarization effects.
The dipole moment (μ), linear polarizability (α), and first hyperpolarizability (β(tot)) of the asymmetric unit of L-arginine phosphate (LAP) monohydrate crystal are investigated using theExpand
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Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water.
The sequential Monte Carlo (MC) quantum mechanics (QM) methodology, using time-dependent density-functional theory (TD-DFT), is used to study the solvatochromic shift of the n-pi* transition ofExpand
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Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition.
A combined and sequential use of Monte Carlo simulations and quantum mechanical calculations is made to analyze the spectral shift of the lowest pi-pi* transition of phenol in water. The soluteExpand
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Electronic properties of water in liquid environment. A sequential QM/MM study using the free energy gradient method.
There is a continuous search for theoretical methods that are able to describe the effects of the liquid environment on molecular systems. Different methods emphasize different aspects, and theExpand
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Thermodynamic stability of hydrogen‐bonded systems in polar and nonpolar environments
The thermodynamic properties of a selected set of benchmark hydrogen‐bonded systems (acetic acid dimer and the complexes of acetic acid with acetamide and methanol) was studied with the goal of obtaining detailed information on solvent effects on the hydrogen bonded interactions. Expand
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The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes
The combination of molecular mechanics and quantum mechanics (QM/MM) is gaining increasing application in solvation problems. One possibility that has been explored is to use the MM and QMExpand
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NMR chemical shielding and spin-spin coupling constants of liquid NH3: a systematic investigation using the sequential QM/MM method.
The NMR spin coupling parameters, (1)J(N,H) and (2)J(H,H), and the chemical shielding, sigma((15)N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte CarloExpand
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