Identification of the Key Parameters for Horizontal Transition Dipole Orientation in Fluorescent and TADF Organic Light‐Emitting Diodes
F Tenopala‐Carmona, OS Lee, E Crovini… - Advanced …, 2021 - Wiley Online Library
In organic light‐emitting diodes (OLEDs), horizontal orientation of the emissive transition
dipole moment (TDM) can improve light outcoupling efficiency by up to 50% relative to …
dipole moment (TDM) can improve light outcoupling efficiency by up to 50% relative to …
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 …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
A mountaineering strategy to excited states: Highly accurate reference energies and benchmarks
Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
Synthesis of a versatile Schiff base 4-((2-hydroxy-3, 5-diiodobenzylidene) amino) benzenesulfonamide from 3, 5-diiodosalicylaldehyde and sulfanilamide, structure …
The manuscript report the synthesis of a new Schiff base from sulfanilamide and 3, 5-
diiodosalicylaldehyde which showed some unique properties. The synthesized compound …
diiodosalicylaldehyde which showed some unique properties. The synthesized compound …
Delocalized, asynchronous, closed-loop discovery of organic laser emitters
Contemporary materials discovery requires intricate sequences of synthesis, formulation,
and characterization that often span multiple locations with specialized expertise or …
and characterization that often span multiple locations with specialized expertise or …
Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies
Methods able to simultaneously account for both static and dynamic electron correlations
have often been employed, not only to model photochemical events but also to provide …
have often been employed, not only to model photochemical events but also to provide …
Density-functional tight-binding: basic concepts and applications to molecules and clusters
F Spiegelman, N Tarrat, J Cuny, L Dontot… - … in physics: X, 2020 - Taylor & Francis
The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Synthesis, spectral characterization, electronic structure and biological activity screening of the schiff base 4-((4-hydroxy-3-methoxy-5-Nitrobenzylidene) Amino)-N …
A new Schiff base was prepared by the condensation between the sulfa drug sulfadiazine
and 5-nitrovanilline to form 4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N …
and 5-nitrovanilline to form 4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N …