Polarizable continuum model
B Mennucci - Wiley Interdisciplinary Reviews: Computational …, 2012 - Wiley Online Library
The polarizable continuum model (PCM) is a computational method originally formulated 30
years ago but still today it represents one of the most successful examples among …
years ago but still today it represents one of the most successful examples among …
Continuum vs. atomistic approaches to computational spectroscopy of solvated systems
Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …
theoretical approaches to this problem, continuum and atomistic solvation models have …
Synthesis, characterization, antimicrobial, density functional theory, and molecular docking studies of novel Mn (II), Fe (III), and Cr (III) complexes incorporating 4-(2 …
This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated
them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests …
them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests …
Modeling solvent effects on chiroptical properties
In this article, the most advanced extensions of solvation models to chiroptical properties of
solvated systems will be reviewed. The main aspects determining the complex phenomenon …
solvated systems will be reviewed. The main aspects determining the complex phenomenon …
Local electric fields and molecular properties in heterogeneous environments through polarizable embedding
In spectroscopies, the local field experienced by a molecule embedded in an environment
will be different from the externally applied electromagnetic field, and this difference may …
will be different from the externally applied electromagnetic field, and this difference may …
Explicit versus implicit solvent modeling of Raman optical activity spectra
Raman and Raman optical activity (ROA) spectra of molecules reflect not only molecular
structure and conformation but also the dynamics and interactions with the solvent. For …
structure and conformation but also the dynamics and interactions with the solvent. For …
Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution
We present a computational methodology based on a polarizable Quantum Mechanical
(QM)/Molecular Mechanics (MM) approach to accurately compute the Vibrational Optical …
(QM)/Molecular Mechanics (MM) approach to accurately compute the Vibrational Optical …
Theoretical approaches to the calculation of Raman optical activity spectra
In this article, we will give a brief account of the different approaches that have been
presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio …
presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio …
Raman optical activity of methyloxirane gas and liquid
J Sebestik, P Bour - The Journal of Physical Chemistry Letters, 2011 - ACS Publications
Raman and Raman optical activity spectra (ROA) of methyloxirane enantiomers were
measured in neat liquid and gas phases and compared with quantum chemical …
measured in neat liquid and gas phases and compared with quantum chemical …
Modeling complex solvent effects on the optical rotation of chiral molecules: a combined molecular dynamics and density functional theory study
The challenge of assigning the absolute stereochemical configuration to a chiral compound
can be overcome via accurate ab initio predictions of optical rotation, a sensitive molecular …
can be overcome via accurate ab initio predictions of optical rotation, a sensitive molecular …