Presence of Two Emissive Minima in the Lowest Excited State of a Push–Pull Cationic Dye Unequivocally Proved by Femtosecond Up-Conversion Spectroscopy and Vibronic Quantum-Mechanical Computations

2015 ◽  
Vol 119 (19) ◽  
pp. 6035-6040 ◽  
Author(s):  
Enrico Benassi ◽  
Benedetta Carlotti ◽  
Mireia Segado ◽  
Alessio Cesaretti ◽  
Anna Spalletti ◽  
...  
Keyword(s):  
Excited State ◽  
Quantum Mechanical ◽  
Cationic Dye ◽  
Quantum Mechanical Computations

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations

Viability of aromatic all-pnictogen anions

2016 ◽  
Vol 18 (17) ◽  
pp. 11738-11745 ◽  
Author(s):  
Subhajit Mandal ◽  
Surajit Nandi ◽  
Anakuthil Anoop ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Structure Stability ◽  
Quantum Mechanical ◽  
Quantum Mechanical Computations

The structure, stability, bonding and π-aromaticity in novel cyclic all-pnictogen heterocyclic anions, P2N3−and P3N2−, and in their heavier analogues are studied using quantum mechanical computations.

scholarly journals ANALYSIS OF QUANTUM FUNCTIONS

2003 ◽  
Vol 14 (05) ◽  
pp. 815-852 ◽  
Author(s):  
TOMOYUKI YAMAKAMI
Keyword(s):  
Systematic Study ◽  
Quantum Mechanical ◽  
Partial Functions ◽  
Quantum Computations ◽  
Quantum Mechanical Computations

This paper initiates a systematic study of quantum functions, which are (partial) functions defined in terms of quantum mechanical computations. Of all quantum functions, we focus on resource-bounded quantum functions whose inputs are classical bit strings. We prove complexity-theoretical properties and unique characteristics of these quantum functions by recent techniques developed for the analysis of quantum computations. We also discuss relativized quantum functions that make adaptive and nonadaptive oracle queries.

scholarly journals Fragment-Based Quantum Mechanical Calculation of Excited-State Properties of Fluorescent RNAs

2021 ◽  
Vol 9 ◽  
Author(s):  
Chenfei Shen ◽  
Xianwei Wang ◽  
Xiao He
Keyword(s):  
Excited State ◽  
Md Simulations ◽  
Rna Aptamers ◽  
Quantum Mechanical ◽  
Rna Aptamer ◽  
Excitation Energies ◽  
Td Dft ◽  
System Time ◽  
Straightforward Approach ◽  
Molecular Fractionation

Fluorescent RNA aptamers have been successfully applied to track and tag RNA in a biological system. However, it is still challenging to predict the excited-state properties of the RNA aptamer–fluorophore complex with the traditional electronic structure methods due to expensive computational costs. In this study, an accurate and efficient fragmentation quantum mechanical (QM) approach of the electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) scheme was applied for calculations of excited-state properties of the RNA aptamer–fluorophore complex. In this method, the excited-state properties were first calculated with one-body fragment quantum mechanics/molecular mechanics (QM/MM) calculation (the excited-state properties of the fluorophore) and then corrected with a series of two-body fragment QM calculations for accounting for the QM effects from the RNA on the excited-state properties of the fluorophore. The performance of the EE-GMFCC on prediction of the absolute excitation energies, the corresponding transition electric dipole moment (TEDM), and atomic forces at both the TD-HF and TD-DFT levels was tested using the Mango-II RNA aptamer system as a model system. The results demonstrate that the calculated excited-state properties by EE-GMFCC are in excellent agreement with the traditional full-system time-dependent ab initio calculations. Moreover, the EE-GMFCC method is capable of providing an accurate prediction of the relative conformational excited-state energies for different configurations of the Mango-II RNA aptamer system extracted from the molecular dynamics (MD) simulations. The fragmentation method further provides a straightforward approach to decompose the excitation energy contribution per ribonucleotide around the fluorophore and then reveals the influence of the local chemical environment on the fluorophore. The applications of EE-GMFCC in calculations of excitation energies for other RNA aptamer–fluorophore complexes demonstrate that the EE-GMFCC method is a general approach for accurate and efficient calculations of excited-state properties of fluorescent RNAs.

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