Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics Study

Sibali Debnath; Jing Yang; Peter Ortoleva; Krishnan Raghavachari

doi:10.1021/acs.jpcc.9b04290

Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b04290 ◽

2019 ◽

Vol 123 (28) ◽

pp. 17616-17623 ◽

Cited By ~ 1

Author(s):

Sibali Debnath ◽

Jing Yang ◽

Peter Ortoleva ◽

Krishnan Raghavachari

Keyword(s):

Molecular Dynamics ◽

Self Assembly ◽

Quantum Mechanical ◽

Quantum Mechanical Molecular Dynamics

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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

Computer Methods and Programs in Biomedicine ◽

10.1016/j.cmpb.2020.105563 ◽

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

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The properties of trivalent praseodymium, neodymium, promethium and samarium ions in water: A quantum mechanical molecular dynamics study

Chemical Physics Letters ◽

10.1016/j.cplett.2015.10.065 ◽

2015 ◽

Vol 642 ◽

pp. 12-16 ◽

Cited By ~ 1

Author(s):

Peter P. Passler ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Quantum Mechanical ◽

Quantum Mechanical Molecular Dynamics

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Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation

Journal of Computational Chemistry ◽

10.1002/jcc.24419 ◽

2016 ◽

Vol 37 (21) ◽

pp. 1983-1992 ◽

Cited By ~ 56

Author(s):

Hiroaki Nishizawa ◽

Yoshifumi Nishimura ◽

Masato Kobayashi ◽

Stephan Irle ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Parallel Computation ◽

Density Functional ◽

Tight Binding ◽

Divide And Conquer ◽

Massively Parallel ◽

Quantum Mechanical ◽

Dynamics Simulations ◽

Quantum Mechanical Molecular Dynamics

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A Quantum Mechanical Molecular Dynamics Study of Binary Collisions of Pentaerythritol Tetranitrate (PETN): Its Correlation to Shock Sensitivity

Propellants Explosives Pyrotechnics ◽

10.1002/prep.200400062 ◽

2004 ◽

Vol 29 (5) ◽

pp. 296-303 ◽

Cited By ~ 24

Author(s):

Christine?J. Wu ◽

Francis?H. Ree ◽

Choong-Shik Yoo

Keyword(s):

Molecular Dynamics ◽

Quantum Mechanical ◽

Pentaerythritol Tetranitrate ◽

Shock Sensitivity ◽

Binary Collisions ◽

Quantum Mechanical Molecular Dynamics

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Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond

Journal of Physics Conference Series ◽

10.1088/1742-6596/215/1/012118 ◽

2010 ◽

Vol 215 ◽

pp. 012118 ◽

Cited By ~ 1

Author(s):

Takeo Hoshi ◽

Toshiaki Iitaka ◽

Maria Fyta

Keyword(s):

Molecular Dynamics ◽

Large Scale ◽

Polycrystalline Diamond ◽

Quantum Mechanical ◽

Large Scale Simulation ◽

Quantum Mechanical Molecular Dynamics

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The lanthanoid hydration properties beyond the ‘Gadolinium Break’: Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study

Chemical Physics Letters ◽

10.1016/j.cplett.2015.06.058 ◽

2015 ◽

Vol 635 ◽

pp. 120-126 ◽

Cited By ~ 8

Author(s):

Andreas O. Tirler ◽

Peter P. Passler ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Quantum Mechanical ◽

Hydration Properties ◽

Gadolinium Break ◽

Quantum Mechanical Molecular Dynamics

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Growth of amorphous selenium thin films: classical versus quantum mechanical molecular dynamics simulation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/17/41/016 ◽

2005 ◽

Vol 17 (41) ◽

pp. 6459-6468 ◽

Cited By ~ 4

Author(s):

J Hegedüs ◽

S Kugler

Keyword(s):

Thin Films ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Amorphous Selenium ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Quantum Mechanical Molecular Dynamics

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Low energy cluster ion–atom collision: Quantum mechanical molecular dynamics simulation of Ar+n+Ar

The Journal of Chemical Physics ◽

10.1063/1.472669 ◽

1996 ◽

Vol 105 (18) ◽

pp. 8164-8169 ◽

Cited By ~ 4

Author(s):

Masahiko Ichihashi ◽

Tsutomu Ikegami ◽

Tamotsu Kondow

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Low Energy ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Cluster Ion ◽

Energy Cluster ◽

Atom Collision ◽

Quantum Mechanical Molecular Dynamics

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04542j ◽

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.

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