Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character

2019 ◽  
Vol 21 (15) ◽  
pp. 7941-7952 ◽  
Author(s):  
Diego López-Carballeira ◽  
María Zubiria ◽  
David Casanova ◽  
Fernando Ruipérez
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Structural Modification ◽  
Singlet Fission ◽  
Diradical Character ◽  
Common Strategy

Quantum chemistry is employed to estimate the effects that the structural modification of 1,5- and 9,10-anthraquinones produces in their electronic structure, in the pursuit of a common strategy to improve the electrochemical and singlet fission features on conjugated quinones.

scholarly journals Tailoring ultrafast singlet fission by structural modification of phenazinothiadiazoles

2019 ◽  
Vol 205 ◽  
pp. 09013
Author(s):  
N. Alagna ◽  
J. Han ◽  
J. Herz ◽  
J. L. Perez Lustres ◽  
S. Hahn ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Coupling Strength ◽  
Structural Modification ◽  
Transient Absorption ◽  
Energy Gap ◽  
Singlet Fission ◽  
Ultrafast Transient Absorption ◽  
Quantum Chemistry Calculations ◽  
Functionalized Tips

Ultrafast transient absorption and quantum chemistry calculations are combined to demonstrate singlet fission in newly functionalized TIPS-Tetracenes. The coupling strength (but not the energy gap) between Si and ’(TT) states gauges singlet fission efficiency and rate.

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

Investigating the electronic structure and bonding in uranyl compounds by combining NEXAFS spectroscopy and quantum chemistry

2010 ◽  
Vol 12 (42) ◽  
pp. 14253 ◽  
Author(s):  
Clara Fillaux ◽  
Dominique Guillaumont ◽  
Jean-Claude Berthet ◽  
Roy Copping ◽  
David K. Shuh ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Uranyl Compounds ◽  
Nexafs Spectroscopy ◽  
Structure And Bonding

scholarly journals Quantum simulation of chemistry with sublinear scaling in basis size

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Ryan Babbush ◽  
Dominic W. Berry ◽  
Jarrod R. McClean ◽  
Hartmut Neven
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Quantum Chemistry ◽  
Plane Waves ◽  
Quantum Algorithm ◽  
Discretization Error ◽  
Rotating Frame ◽  
Interaction Picture ◽  
Basis Size ◽  
Oppenheimer Approximation

Abstract We present a quantum algorithm for simulating quantum chemistry with gate complexity $$\tilde {\cal{O}}(N^{1/3}\eta ^{8/3})$$ O ̃ ( N 1 ∕ 3 η 8 ∕ 3 ) where η is the number of electrons and N is the number of plane wave orbitals. In comparison, the most efficient prior algorithms for simulating electronic structure using plane waves (which are at least as efficient as algorithms using any other basis) have complexity $$\tilde {\cal{O}}(N^{8/3}{\mathrm{/}}\eta ^{2/3})$$ O ̃ ( N 8 ∕ 3 ∕ η 2 ∕ 3 ) . We achieve our scaling in first quantization by performing simulation in the rotating frame of the kinetic operator using interaction picture techniques. Our algorithm is far more efficient than all prior approaches when N ≫ η, as is needed to suppress discretization error when representing molecules in the plane wave basis, or when simulating without the Born-Oppenheimer approximation.

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