Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors

Filatov, Michael; Paolino, Marco; Min, Seung Kyu; Choi, Cheol Ho

doi:10.1039/c9cc01955c

Cited by 44 publications

(69 citation statements)

References 33 publications

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“…In contrast to the fact that the previous ad‐hoc corrections rather artificially force the wave‐function to collapse into a running state, CTMQC and DISH‐XF naturally introduce the decoherence and provide the norm conservation of the electronic wave function as a result of the electron‐nuclear correlation. The DISH‐XF method has been successfully applied to the excited state molecular dynamics simulations on various models and molecular systems 18,48,62–65 …”

Section: Methodsmentioning

confidence: 99%

“…The DISH‐XF method has been successfully applied to the excited state molecular dynamics simulations on various models and molecular systems. 18 , 48 , 62 , 63 , 64 , 65 …”

Section: Methodsmentioning

confidence: 99%

“…However, in DISH-XF, the variances of the Gaussian are fixed as an of the electron-nuclear correlation. The DISH-XF method has been successfully applied to the excited state molecular dynamics simulations on various models and molecular systems 18,48,[62][63][64][65].…”

mentioning

confidence: 99%

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PyUNIxMD: A Python‐based excited state molecular dynamics package

Lee

Han

et al. 2021

J Comput Chem

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Theoretical/computational description of excited state molecular dynamics is nowadays a crucial tool for understanding light-matter interactions in many materials. Herewe present an open-source Python-based nonadiabatic molecular dynamics program package, namely PyUNIxMD, to deal with mixed quantum-classical dynamics for correlated electron-nuclear propagation. The PyUNIxMD provides many interfaces for quantum chemical calculation methods with commercial and noncommercial ab initio and semiempirical quantum chemistry programs. In addition, the PyUNIxMD offers many nonadiabatic molecular dynamics algorithms such as fewest-switch surface hopping and its derivatives as well as decoherence-induced surface hopping based on the exact factorization (DISH-XF) and coupled-trajectory mixed quantum-classical dynamics (CTMQC) for general purposes. Detailed structures and flows of PyUNIxMD are explained for the further implementations by developers. We perform a nonadiabatic molecular dynamics simulation for a molecular motor system as a simple demonstration.

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Section: Methodsmentioning

confidence: 99%

“…The DISH‐XF method has been successfully applied to the excited state molecular dynamics simulations on various models and molecular systems. 18 , 48 , 62 , 63 , 64 , 65 …”

Section: Methodsmentioning

confidence: 99%

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PyUNIxMD: A Python‐based excited state molecular dynamics package

Lee

Han

et al. 2021

J Comput Chem

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“…18,[23][24][25] Combined with its low computational cost this renders the SSR method suitable for performing the NAMD simulations; a number of successful applications can be found in recent literature. [26][27][28][29][30][31][32] In the SSR method, the Gross-Oliveira-Kohn (GOK) variational principle 21 for ensembles of the ground and excited electronic states is used in connection with the charge neutral (i.e., the number particle conserving) excitations. Alternatively, an eDFT methodology can be formulated in connection with charged excitations (ionization and/or electron addition), as implemented, e.g., in the N-centered eDFT approach of Senjean and Fromager.…”

Section: Introductionmentioning

confidence: 99%

Computation of Molecular Ionization Energies Using an Ensemble Density Functional Theory Method

Filatov

Lee

Choi

2020

J. Chem. Theory Comput.

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Computation of the ionization energies and of the respective Dyson's orbitals based on the use of the extended Koopmans' theorem (EKT) is implemented in connection with an ensemble density functional theory (eDFT) method, the state-interaction state-averaged spin-restricted ensemble-referenced Kohn-Sham (SI-SA-REKS or SSR) method. The new methodology enables fast computation of the ionization energies and evaluation of the respective Dyson's orbitals, the square norms of which are related with the ionization probabilities, in the ground and excited electronic states of molecules. As the application of EKT recycles the intermediate quantities from the SSR analytical energy gradient, evaluation of the ionization energies and probabilities 1

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“…Despite the enormous amount of research effort being made on those synthetic micro/nanomotors as well as their impressive capacities including remarkable speeds and large cargo-towing forces, the insufficient biocompatibility, the toxicity of the chemical fuel used in the chemotactically controlled micro/ nanomotors, and the special manipulating equipment required for the external guidance tremendously hinder their potential applications. [14] To reduce and eliminate those limitations, new efforts have been made to design and develop biohybrid micro/nanomotors consisting of both artificial and biological parts by mimicking the specific traits of living organisms. [15][16][17] Those novel biohybrid micro/nanomotors offer impressive capacities including superior biocompatibility, possible autonomous motion control when being placed in biofluids due to specific chemotaxis, and high efficiency in achieving predesigned functionalities.…”

Section: Introductionmentioning

confidence: 99%

Recent Advances in Motion Control of Micro/Nanomotors

Yang

Zhong

et al. 2020

Advanced Intelligent Systems

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Micro/nanomotors are able to convert energy in different forms into propulsion and movement with predesigned directions and velocities, enabling them to be self‐propelled carriers and vehicles for the delivery of active pharmaceutical ingredients and other biomedical cargos to the target sites such as tumors. However, the inadequate energy and noncontrollable moving directions remain the grand challenges for their promising applications. Recently, an increasing attention has been paid to these issues and numerous reported researches have focused to design and develop more efficient and precisely controllable micro/nanomotors with different methods. This review aims to summarize those studies and to introduce newly developed micro/nanomotors including synthetic micro/nanomotors and biohybrid motors, discussing the control mechanisms as well as advantages and limitations thereof. Conclusions and future perspectives are also provided in brief.

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Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors

Abstract: Synthetic 2-stroke light driven molecular rotary motors with ultrafast function and high quantum efficiency.

Cited by 44 publications

References 33 publications

PyUNIxMD: A Python‐based excited state molecular dynamics package

PyUNIxMD: A Python‐based excited state molecular dynamics package

Computation of Molecular Ionization Energies Using an Ensemble Density Functional Theory Method

Recent Advances in Motion Control of Micro/Nanomotors

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