Structure and electronic properties of a strong dipolar liquid: Born–Oppenheimer molecular dynamics of liquid hydrogen cyanide

Chemical Physics Letters ◽

10.1016/j.cplett.2012.10.080 ◽

2013 ◽

Vol 555 ◽

pp. 119-124 ◽

Cited By ~ 10

Author(s):

Hugo F.M.C. Martiniano ◽

Benedito J. Costa Cabral

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Hydrogen Cyanide ◽

Liquid Hydrogen

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Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born–Oppenheimer molecular dynamics approach

Chemical Physics Letters ◽

10.1016/j.cplett.2010.06.040 ◽

2010 ◽

Vol 495 (1-3) ◽

pp. 40-45 ◽

Cited By ~ 3

Author(s):

Benedito J. Costa Cabral ◽

Kaline Coutinho ◽

Sylvio Canuto

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Hydrogen Fluoride ◽

Liquid Hydrogen ◽

Quantum Mechanical

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Born-Oppenheimer molecular dynamics, hydrogen bond interactions and magnetic properties of liquid hydrogen cyanide

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.09.092 ◽

2018 ◽

Vol 272 ◽

pp. 778-786 ◽

Cited By ~ 1

Author(s):

Benedito J.C. Cabral

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Magnetic Properties ◽

Hydrogen Cyanide ◽

Liquid Hydrogen ◽

Hydrogen Bond Interactions

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Quantifying the Long‐Range Coupling of Electronic Properties in Proteins with ab initio Molecular Dynamics**

Chemistry–Methods ◽

10.1002/cmtd.202100012 ◽

2021 ◽

Author(s):

Zhongyue Yang ◽

Natalia Hajlasz ◽

Adam H. Steeves ◽

Heather J. Kulik

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Electronic Properties ◽

Long Range ◽

Ab Initio Molecular Dynamics

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A combined molecular dynamics/density-functional theoretical study on the structure and electronic properties of hydrating water molecules in the minor groove of decameric DNA duplex

Chemical Physics Letters ◽

10.1016/j.cplett.2007.05.009 ◽

2007 ◽

Vol 441 (1-3) ◽

pp. 136-142 ◽

Cited By ~ 16

Author(s):

Takayuki Tsukamoto ◽

Yasuyuki Ishikawa ◽

Takayuki Natsume ◽

Kenichi Dedachi ◽

Noriyuki Kurita

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Minor Groove ◽

Water Molecules ◽

Dna Duplex

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Dependence between Structural and Electronic Properties of CsPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c02361 ◽

2021 ◽

pp. 8672-8678

Author(s):

Spencer M. Mangan ◽

Guoqing Zhou ◽

Weibin Chu ◽

Oleg V. Prezhdo

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Electronic Properties ◽

Unsupervised Machine Learning ◽

Nonadiabatic Molecular Dynamics ◽

Structural And Electronic Properties

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Molecular Dynamics and Thermal Scattering Law Analysis of Liquid Hydrogen Fluoride

10.13182/t123-33474 ◽

2020 ◽

Author(s):

A. Hawari ◽

C. Manring ◽

T. Ahmed

Keyword(s):

Molecular Dynamics ◽

Hydrogen Fluoride ◽

Liquid Hydrogen ◽

Thermal Scattering

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Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature

The Journal of Chemical Physics ◽

10.1063/1.3137582 ◽

2009 ◽

Vol 130 (19) ◽

pp. 194505 ◽

Cited By ~ 23

Author(s):

L. Calderín ◽

L. E. González ◽

D. J. González

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Electronic Properties ◽

Room Temperature ◽

Ab Initio Molecular Dynamics ◽

Liquid Mercury

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Investigation of structural and electronic properties of β- HgS: Molecular dynamics simulations

Chinese Journal of Physics ◽

10.1016/j.cjph.2018.03.008 ◽

2018 ◽

Vol 56 (3) ◽

pp. 783-792 ◽

Cited By ~ 8

Author(s):

Cihan Kürkçü ◽

Selgin AL ◽

Ziya Merdan ◽

Çağatay Yamçiçier ◽

Hülya Öztürk

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Electronic Properties ◽

Structural And Electronic Properties ◽

Dynamics Simulations

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A molecular dynamics study and the electronic properties of amorphous carbon using the Tersoff potential

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/5/49/018 ◽

1993 ◽

Vol 5 (49) ◽

pp. 9157-9168 ◽

Cited By ~ 21

Author(s):

U Stephan ◽

M Haase

Keyword(s):

Molecular Dynamics ◽

Electronic Properties ◽

Amorphous Carbon

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Molecular dynamics, phase diagrams and electronic properties of fullerenes and alkali fullerides: insights from solid-state nuclear magnetic resonance spectroscopy

Solid State Nuclear Magnetic Resonance ◽

10.1016/0926-2040(94)90014-0 ◽

1994 ◽

Vol 3 (6) ◽

pp. 303-314 ◽

Cited By ~ 14

Author(s):

Robert Tycko

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Solid State ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Electronic Properties ◽

Phase Diagrams ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Resonance Spectroscopy ◽

Alkali Fullerides

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