A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

(2013) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case

(2012) R. Cammi et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

(2012) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

(2012) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

(2012) Chiara Cappelli et al.   Journal of Physical Chemistry Letters

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

(2012) Malgorzata Biczysko et al.   THEORETICAL CHEMISTRY ACCOUNTS

Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

(2011) Chiara Cappelli et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Restricted–Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution

(2011) Zilvinas Rinkevicius et al.   Journal of Chemical Theory and Computation

Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations

(2011) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation

(2011) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Density Functional Theory/Molecular Mechanics Approach for Electronicg-Tensors of Solvated Molecules

(2011) Zilvinas Rinkevicius et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Microsolvation of uracil anion radical in aqueous solution: a QM/MM study

(2010) Giuseppe Brancato et al.   CHEMICAL PHYSICS LETTERS

Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone

(2010) Silvio Pipolo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A variational formulation of the polarizable continuum model

(2010) Filippo Lipparini et al.   JOURNAL OF CHEMICAL PHYSICS

Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy

(2010) Giuseppe Brancato et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations

(2008) Céline Houriez et al.   JOURNAL OF CHEMICAL PHYSICS

Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals

(2008) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure

(2007) Roberto Cammi et al.   CHEMICAL PHYSICS