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 …
TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
The conductor‐like solvation model, as developed in the framework of the polarizable
continuum model (PCM), has been reformulated and newly implemented in order to …
continuum model (PCM), has been reformulated and newly implemented in order to …
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
The polarizable continuum model (PCM), used for the calculation of molecular energies,
structures, and properties in liquid solution has been deeply revised, in order to extend its …
structures, and properties in liquid solution has been deeply revised, in order to extend its …
Time-dependent density functional theory for molecules in liquid solutions
A procedure based on the polarizable continuum model (PCM) has been applied to
reproduce solvent effects on electronic spectra in connection with the time-dependent …
reproduce solvent effects on electronic spectra in connection with the time-dependent …
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 …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable …
In this paper we present the theory and implementation of analytic derivatives of time-
dependent density functional theory (TDDFT) excited states energies, both in vacuo and …
dependent density functional theory (TDDFT) excited states energies, both in vacuo and …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
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 …