6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

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Quantum mechanical continuum solvation models.

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems.

The glycine zwitterion does not exist in the gas phase: results from a detailed ab initio electronic structure study

Accurate geometries, relative energies, rotational and quartic centrifugal distortion constants, dipole moments, harmonic vibrational frequencies, and infrared intensities have been determined from...

Paolo Palla

Papers

Internal rotation potential energy for the glycine molecule in its zwitterionic and neutral forms. A comparison among several methods

Influence of a liquid-liquid phase boundary on the energetics of a molecular solute

Internal rotation potential energy for the glycine molecule in its zwitterionic and neutral forms. A comparison among several methods