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 …
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 …
[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 …
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
An effective state specific (SS) model for the inclusion of solvent effects in time dependent
density functional theory (TD-DFT) computations of excited electronic states has been …
density functional theory (TD-DFT) computations of excited electronic states has been …
Polarizable embedding QM/MM: the future gold standard for complex (bio) systems?
Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …
embedded in complex biological matrices. However, in their common formulation, mutual …
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 …
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 …
Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments
In this perspective, we present an overview of recent progress on Time-Dependent Density
Functional Theory (TD-DFT) with a specific focus on its accuracy and on models able to take …
Functional Theory (TD-DFT) with a specific focus on its accuracy and on models able to take …