Quantum mechanical continuum solvation models
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
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 …
Surface-enhanced Raman scattering: from noble to transition metals and from rough surfaces to ordered nanostructures
ZQ Tian, B Ren, DY Wu - The Journal of Physical Chemistry B, 2002 - ACS Publications
In the mid-1970s, surface-enhanced Raman scattering (SERS) was discovered which
impacted on surface science and spectroscopy because of its extremely high surface …
impacted on surface science and spectroscopy because of its extremely high surface …
Toward modeling the complexity of the chemical mechanism in SERS
Surface-enhanced Raman scattering (SERS) provides detailed information about the
binding of molecules at interfaces and their interactions with the local environment due to …
binding of molecules at interfaces and their interactions with the local environment due to …
Revised self-consistent continuum solvation in electronic-structure calculations
is reformulated, overcoming some of the numerical limitations encountered and extending its
range of applicability. We first recast the problem in terms of induced polarization charges …
range of applicability. We first recast the problem in terms of induced polarization charges …
Theoretical studies of plasmonics using electronic structure methods
SM Morton, DW Silverstein, L Jensen - Chemical reviews, 2011 - ACS Publications
There has been a great interest in understanding the interactions between light and noble
metal nanoparticles ever since Michael Faraday's study of the ruby-red color of colloidal …
metal nanoparticles ever since Michael Faraday's study of the ruby-red color of colloidal …
Electromagnetic mechanism of SERS
Surface-enhanced Raman spectroscopy (SERS) was originally discovered in the 1970s [1,
2] where it was found that submonolayers of small nonresonant organic molecules, such as …
2] where it was found that submonolayers of small nonresonant organic molecules, such as …
Spectroscopy in complex environments from QM–MM simulations
The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …
extraordinary expansion and diversification in the last couple of decades. A great proportion …
Multiscale modelling of photoinduced processes in composite systems
In the past few decades, quantum mechanical (QM) modelling has moved from isolated
molecules made of few atoms to large supramolecular aggregates embedded in complex …
molecules made of few atoms to large supramolecular aggregates embedded in complex …
Strong coupling between localized surface plasmons and molecules by coupled cluster theory
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields
within nanometric volumes. As a consequence, the molecules experience a remarkably …
within nanometric volumes. As a consequence, the molecules experience a remarkably …