2020
DOI: 10.1021/acs.jpca.9b10588
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Simulating the Nonadiabatic Relaxation Dynamics of 4-(N,N-Dimethylamino)benzonitrile (DMABN) in Polar Solution

Abstract: The compound 4-(N,N -dimethylamino)benzonitrile (DMABN) represents the archetypal system for dual fluorescence, a rare photophysical phenomenon in which a given fluorophore shows two distinct emission bands. Despite extensive studies, the underlying mechanism remains the subject of debate. In the present contribution, we address this issue by simulating the excited-state relaxation process of DMABN as it occurs in polar solution. The potential energy surfaces for the system are constructed with the use of the … Show more

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Cited by 29 publications
(41 citation statements)
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“…The basis for the calculation of the spectrum was provided by a set of NAMD simulations of the relaxation process of photoexcited DMABN in acetonitrile solution. At this stage, we drew heavily on the simulation methodology developed previously in ref ( 7 ). The spectrum itself was calculated later, at the postprocessing stage.…”
Section: Methodsmentioning
confidence: 99%
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“…The basis for the calculation of the spectrum was provided by a set of NAMD simulations of the relaxation process of photoexcited DMABN in acetonitrile solution. At this stage, we drew heavily on the simulation methodology developed previously in ref ( 7 ). The spectrum itself was calculated later, at the postprocessing stage.…”
Section: Methodsmentioning
confidence: 99%
“…The PESs for this system were constructed with the use of the hybrid quantum mechanics/molecular mechanics (QM/MM) method, and its time evolution was propagated as an ensemble of 45 NAMD trajectories. These simulations were performed within our existing “wrapper” program, 7 which contains an interface to the electronic structure program Turbomole. 49 At each time step of a simulated trajectory, the wrapper program generates a Turbomole input file, runs Turbomole, and then parses the output and extracts the relevant quantities: the state energies and gradients.…”
Section: Methodsmentioning
confidence: 99%
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“…Plasser et al 18 investigated the application of different single-reference methods in excited-state molecular dynamics of adenine, placing ADC(2) as a serious competitor to the commonly-accepted TDDFT for nonadiabatic dynamics. Following these reports, an explosion of studies employing ADC(2) in excited-state dynamics appeared in the literature, [19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] also mapping the reaction paths between the Franck-Condon (FC) geometry and the electronic states crossings, [28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45] and calculating absorption properties of functional molecules. 46,47 The community has gained a large confidence with ADC(2), to the point where many studies employing it do not contain systematic comparisons with high-level multireference methods.…”
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confidence: 99%