Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine

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

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

Spectroscopic investigations into the acid–base properties of nicotine at different temperatures

(2012) Peter M. Clayton et al.   Analytical Methods

A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

(2012) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

(2012) Franco Egidi et al.   Journal of Chemical Theory and Computation

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino 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

Tobacco alkaloids analyzed by Raman spectroscopy and DFT calculations

(2012) M. Baranska et al.   JOURNAL OF RAMAN SPECTROSCOPY

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

(2012) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Glycine conformers: a never-ending story?

(2012) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

Modeling solvent effects on chiroptical properties

(2011) Benedetta Mennucci et al.   CHIRALITY

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

A fully automated implementation of VPT2 Infrared intensities

(2010) Vincenzo Barone et al.   CHEMICAL PHYSICS LETTERS

On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation

(2010) Chiara Cappelli et al.   Journal of Chemical Theory and Computation

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

(2008) Vincenzo Barone et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants

(2007) Jacob Kongsted et al.   CHEMICAL PHYSICS LETTERS

How the Environment Controls Absorption and Fluorescence Spectra of PRODAN:  A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media†

(2007) Benedetta Mennucci et al.   JOURNAL OF PHYSICAL CHEMISTRY B