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 …
Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers
We report a combined experimental and computational study of several ruthenium (II)
sensitizers originated from the [Ru (dcbpyH2) 2 (NCS) 2], N3, and [Ru (dcbpyH2)(tdbpy) …
sensitizers originated from the [Ru (dcbpyH2) 2 (NCS) 2], N3, and [Ru (dcbpyH2)(tdbpy) …
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 …
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 …
Time-dependent density-functional theory: concepts and applications
CA Ullrich - 2011 - books.google.com
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …
interacting electronic many-body systems formally exactly and in a practical and efficient …
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 …
Ultrafast excited-state dynamics in nucleic acids
The scope of this review is the nature and dynamics of the singlet excited electronic states
created in nucleic acids and their constituents by UV light. Interest in the UV photochemistry …
created in nucleic acids and their constituents by UV light. Interest in the UV photochemistry …
Extensive TD-DFT benchmark: singlet-excited states of organic molecules
D Jacquemin, V Wathelet, EA Perpete… - Journal of Chemical …, 2009 - ACS Publications
Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been
carried out in order to obtain a statistically meaningful analysis of the merits of a large …
carried out in order to obtain a statistically meaningful analysis of the merits of a large …