Continuum solvation models in chemical physics : from theory to applications

By Benedetta Mennucci, R. Cammi. 2007

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An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces (2014, background): “Several subprocesses exhibit overlapping time scales [15] and therefore must be simulated within the same general approach: The geometrical relaxation of excited molecules and the nonadiabatic decay can go from the femtosecond to the nanosecond time scale, vibrational energy transfer within a molecu”
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme (2019, methodology): “The use of implicit solvation models is nowadays one of the most adopted strategies to include the effect of the solvent into quantummechanical (QM) calculations.([1]) In this approach, the interaction between the solute and the solvent (continuum) is represented by a charge density defined on the s”
Polarizable continuum model (2012, background): “− ∇ × [ε( r ) ∇V( r )] = 4πρM( r ), (1)”