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 …
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 …
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 …
Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct …
The conductor-like screening model (COSMO) was used to investigate the solvent influence
on electronic g-values of organic radicals. The previously studied diphenyl nitric oxide and …
on electronic g-values of organic radicals. The previously studied diphenyl nitric oxide and …
Dye chemistry with time-dependent density functional theory
In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
Pyridinium N-Phenolate Betaine Dyes
VG Machado, RI Stock, C Reichardt - Chemical reviews, 2014 - ACS Publications
It is well-known that the solvent can strongly influence the course, rate, and equilibrium
position of many chemical reactions. 1, 2 The position and intensity of the bands in the …
position of many chemical reactions. 1, 2 The position and intensity of the bands in the …
On the performances of the M06 family of density functionals for electronic excitation energies
D Jacquemin, EA Perpete, I Ciofini… - Journal of Chemical …, 2010 - ACS Publications
We assessed the accuracy of the four members of the M06 family of functionals (M06-L,
M06, M06-2X, and M06-HF) for the prediction of electronic excitation energies of main-group …
M06, M06-2X, and M06-HF) for the prediction of electronic excitation energies of main-group …
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 …
Optimizing calculations of electronic excitations and relative hyperpolarizabilities of electrooptic chromophores
Conspectus Organic glasses containing chromophores with large first hyperpolarizabilities
(β) are promising for compact, high-bandwidth, and energy-efficient electro-optic devices …
(β) are promising for compact, high-bandwidth, and energy-efficient electro-optic devices …
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 …