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 …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …
allowed us to monitor and control matter at short time and atomic scales with a high degree …
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
In this paper a novel approach to study the formation and relaxation of excited states in
solution is presented within the integral equation formalism version of the polarizable …
solution is presented within the integral equation formalism version of the polarizable …
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
The authors present a new method for the computation of vibrationally resolved optical
spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 …
spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 …
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory …
A state specific (SS) model for the inclusion of solvent effects in time dependent density
functional theory (TD-DFT) computations of emission energies has been developed and …
functional theory (TD-DFT) computations of emission energies has been developed and …
Photochemistry and photophysics of transition metal complexes: Quantum chemistry
C Daniel - Coordination Chemistry Reviews, 2015 - Elsevier
Methodological aspects are highlighted in connection to three important theoretical issues in
the field of transition metal complexes photochemistry and photophysics:(i) accuracy of …
the field of transition metal complexes photochemistry and photophysics:(i) accuracy of …
Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional …
This paper provides an overview of recent research activities concerning the quantum-
mechanical description of structures and properties of electronically excited chromophores …
mechanical description of structures and properties of electronically excited chromophores …
Calculations of solvation free energy through energy reweighting from molecular mechanics to quantum mechanics
In this work, the solvation free energies of 20 organic molecules from the 4th Statistical
Assessment of the Modeling of Proteins and Ligands (SAMPL4) have been calculated. The …
Assessment of the Modeling of Proteins and Ligands (SAMPL4) have been calculated. The …
Modeling environment effects on spectroscopies through QM/classical models
B Mennucci - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
In this perspective, an overview of the recent progress in the combination of quantum
mechanical (QM) simulations of spectroscopies with classical models to include …
mechanical (QM) simulations of spectroscopies with classical models to include …