scholarly journals Theoretical Simulation of Nonadiabatic Dynamics on Molecular Excited States

2019 ◽  
Vol 35 (1) ◽  
pp. 13-14
Author(s):  
Jinlong YANG ◽  
Keyword(s):  
Excited States ◽  
Nonadiabatic Dynamics ◽  
Theoretical Simulation ◽  
Molecular Excited States

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

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

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

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.

scholarly journals Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States

2015 ◽  
Vol 119 (2) ◽  
pp. 253-262 ◽  
Author(s):  
Brad S. Veldkamp ◽  
Xinle Liu ◽  
Michael R. Wasielewski ◽  
Joseph E. Subotnik ◽  
Mark A. Ratner
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Electronic Coupling ◽  
Accurate Calculation ◽  
Molecular Excited States
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