DFT calculations of molecular excited states using an orbital-dependent nonadiabatic exchange kernel

2010 ◽  
Vol 110 (2) ◽  
pp. 199-210 ◽  
Author(s):  
A. N. Ipatov
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Exchange Kernel ◽  
Molecular Excited States

Solvent Dependence of Structural Dynamics and Spin-flip Processes in 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (ortho-3CzBN)

2020 ◽  
Author(s):  
Masaki Saigo ◽  
Kiyoshi Miyata ◽  
Hajime Nakanotani ◽  
Chihaya Adachi ◽  
Ken Onda
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Structural Changes ◽  
Photophysical Properties ◽  
Delayed Fluorescence ◽  
Time Resolved ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Solvent Dependence ◽  
Acetonitrile Solutions

We have investigated the solvent-dependence of structural changes along with intersystem crossing of a thermally activated delayed fluorescence (TADF) molecule, 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (o-3CzBN), in toluene, tetrahydrofuran, and acetonitrile solutions using time-resolved infrared (TR-IR) spectroscopy and DFT calculations. We found that the geometries of the S1 and T1 states are very similar in all solvents though the photophysical properties mostly depend on the solvent. In addition, the time-dependent DFT calculations based on these geometries suggested that the thermally activated delayed fluorescence process of o-3CzBN is governed more by the higher-lying excited states than by the structural changes in the excited states.<br>

scholarly journals Computation of molecular excited states on IBM quantum computers using a discriminative variational quantum eigensolver

2020 ◽  
Vol 102 (6) ◽  
Author(s):  
Jules Tilly ◽  
Glenn Jones ◽  
Hongxiang Chen ◽  
Leonard Wossnig ◽  
Edward Grant
Keyword(s):  
Excited States ◽  
Quantum Computers ◽  
Molecular Excited States

Study of the triplet excited states and DFT calculations of iridium(III) complexes with mixed ligands

2018 ◽  
Vol 1164 ◽  
pp. 164-171
Author(s):  
Naokazu Yoshikawa ◽  
Shoko Yamazaki ◽  
Natsumi Kato ◽  
Nobuko Kanehisa ◽  
Tsuyoshi Inoue ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Mixed Ligands ◽  
Triplet Excited States

TD-DFT calculations of the excited states of metalloporphyrins relevant to organic solar photovoltaic cells

2014 ◽  
Vol 18 (06) ◽  
pp. 475-492 ◽  
Author(s):  
Neha Agnihotri ◽  
Ronald P. Steer
Keyword(s):  
Dft Calculations ◽  
Electronic State ◽  
Excited States ◽  
Photovoltaic Cells ◽  
Oscillator Strengths ◽  
Solar Photovoltaic ◽  
Dft Methods ◽  
Radiative Transitions ◽  
Td Dft ◽  
Triplet Excited States

The molecular orbital energies and symmetries, electronic state energies and symmetries, and orbital compositions and oscillator strengths for one-photon radiative transitions up to an energy of 4 eV have been calculated by DFT and TD-DFT methods for 15 d0 and d10 metalloporphyrins. Data for both singlet and triplet excited states are reported and used to identify potential candidates for use as photon upconverters by homomolecular triplet–triplet annihilation.

scholarly journals Temporal mapping of photochemical reactions and molecular excited states with carbon specificity

2016 ◽  
Vol 16 (4) ◽  
pp. 467-473 ◽  
Author(s):  
K. Wang ◽  
P. Murahari ◽  
K. Yokoyama ◽  
J. S. Lord ◽  
F. L. Pratt ◽  
...  
Keyword(s):  
Excited States ◽  
Photochemical Reactions ◽  
Molecular Excited States

Harnessing molecular excited states with Lanczos chains

2010 ◽  
Vol 22 (7) ◽  
pp. 074204 ◽  
Author(s):  
Stefano Baroni ◽  
Ralph Gebauer ◽  
O Bariş Malcioğlu ◽  
Yousef Saad ◽  
Paolo Umari ◽  
...  
Keyword(s):  
Excited States ◽  
Molecular Excited States
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