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

Excited State Tracking During the Relaxation of Coordination Compounds

2018 ◽  
Author(s):  
Juan Sanz García ◽  
Martial Boggio-Pasqua ◽  
Ilaria Ciofini ◽  
Marco Campetella
Keyword(s):  
Excited State ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Photochemical Reactions ◽  
Complex Nature ◽  
Electronic Excited States ◽  
Ruthenium Nitrosyl ◽  
State Tracking ◽  
Energy Surfaces ◽  
Electronic Wavefunction

<div>The ability to locate minima on electronic excited states (ESs) potential energy surfaces (PESs) both in the case of bright and dark states is crucial for a full understanding of photochemical reactions. This task has become a standard practice for small- to medium-sized organic chromophores thanks to the constant developments in the field of computational photochemistry. However, this remains a very challenging effort when it comes to the optimization of ESs of transition metal complexes (TMCs), not only due to the presence of several electronic excited states close in energy, but also due to the complex nature of the excited states involved. In this article, we present a simple yet powerful method to follow an excited state of interest during a structural optimization in the case of TMC, based on the use of a compact hole-particle representation of the electronic transition, namely the natural transition orbitals (NTOs). State tracking using NTOs is unambiguously accomplished by computing the mono-electronic wavefunction overlap between consecutive steps of the optimization. Here, we demonstrate that this simple but robust procedure works not only in the case of the cytosine but also in the case of the ES optimization of a ruthenium-nitrosyl complex which is very problematic with standard approaches.</div>

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

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

scholarly journals Near-infrared light control of membrane potential by an electron donor–acceptor linked molecule

2020 ◽  
Vol 56 (83) ◽  
pp. 12562-12565
Author(s):  
Yuta Takano ◽  
Kazuaki Miyake ◽  
Jeladhara Sobhanan ◽  
Vasudevanpillai Biju ◽  
Nikolai V. Tkachenko ◽  
...  
Keyword(s):  
Membrane Potential ◽  
Excited States ◽  
Electron Donor ◽  
Near Infrared ◽  
Infrared Light ◽  
Light Control ◽  
Near Infrared Light ◽  
Donor Acceptor ◽  
Molecular Excited States

(π-Extended porphyrin)–fullerene linked molecules are synthesized to utilize the molecular excited states induced by near-infrared light. One of the molecules successfully alters the membrane potential.

Additions and Corrections - Chemically Produced Excited States. Energy Transfer, Photochemical Reactions, and Light Emission.

1974 ◽  
Vol 96 (5) ◽  
pp. 1643-1643
Author(s):  
Emil White ◽  
Peter Wildes ◽  
Jacek Wiecko ◽  
Harold Doshan ◽  
C. Wei
Keyword(s):  
Energy Transfer ◽  
Excited States ◽  
Light Emission ◽  
Photochemical Reactions
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