Molecular mechanism for the encapsulation of the doxorubicin in the cucurbit[n]urils cavity and the effects of diameter, protonation on loading and releasing of the anticancer drug:Mixed quantum mechanical/ molecular dynamics simulations

2020 ◽  
Vol 196 ◽  
pp. 105563
Author(s):  
Zohre Hasanzade ◽  
Heidar Raissi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Quantum Mechanical ◽  
Dynamics Simulations ◽  
Quantum Mechanical Molecular Dynamics

Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations

2021 ◽  
Vol 23 (7) ◽  
pp. 4205-4216
Author(s):  
Mohammad Ebrahim Izadi ◽  
Kristof M. Bal ◽  
Ali Maghari ◽  
Erik C. Neyts
Keyword(s):  
Molecular Dynamics ◽  
Interstellar Medium ◽  
Molecular Dynamics Simulations ◽  
Reaction Mechanisms ◽  
Spectroscopic Data ◽  
Molecular Beam ◽  
Quantum Mechanical ◽  
Interstellar Media ◽  
Dynamics Simulations ◽  
Quantum Mechanical Molecular Dynamics

While spectroscopic data on small hydrocarbons in interstellar media along with crossed molecular beam experiments have provided a wealth of information on astrochemical species, much of the underlying mechanistic pathways of their formation remain elusive.

Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite

2020 ◽  
Vol 22 (1) ◽  
pp. 97-106 ◽  
Author(s):  
Hiroki Uratani ◽  
Chien-Pin Chou ◽  
Hiromi Nakai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Mechanical ◽  
Lead Iodide ◽  
Polaron Formation ◽  
Halide Perovskite ◽  
Dynamics Simulations ◽  
Methylammonium Lead Iodide ◽  
Quantum Mechanical Molecular Dynamics

Polaron formation in a halide perovskite is analyzed via nanometre-scale quantum mechanical molecular dynamics simulations.

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