Prediction of line shape parameters and their temperature dependences for CO2–N2 using molecular dynamics simulations

H. T. Nguyen; N. H. Ngo; H. Tran

doi:10.1063/1.5063892

Prediction of line shape parameters and their temperature dependences for CO2–N2 using molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.5063892 ◽

2018 ◽

Vol 149 (22) ◽

pp. 224301 ◽

Cited By ~ 3

Author(s):

H. T. Nguyen ◽

N. H. Ngo ◽

H. Tran

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

Shape Parameters ◽

Temperature Dependences ◽

Dynamics Simulations

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Line-shape parameters and their temperature dependences predicted from molecular dynamics simulations for O2- and air-broadened CO2 lines

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2019.106729 ◽

2020 ◽

Vol 242 ◽

pp. 106729 ◽

Cited By ~ 1

Author(s):

H.T. Nguyen ◽

N.H. Ngo ◽

H. Tran

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

Shape Parameters ◽

Temperature Dependences ◽

Dynamics Simulations

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Air-broadened N2O line-shape parameters and their temperature dependences by requantized classical molecular dynamics simulations

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2021.107607 ◽

2021 ◽

Vol 267 ◽

pp. 107607

Author(s):

N.H. Ngo ◽

H.T. Nguyen ◽

M.T. Le ◽

H. Tran

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

Shape Parameters ◽

Classical Molecular Dynamics ◽

Temperature Dependences ◽

Dynamics Simulations

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PREDICTION OF LINE-SHAPE PARAMETERS AND THEIR TEMPERATURE DEPENDENCES BY REQUANTIZED CLASSICAL MOLECULAR DYNAMICS SIMULATIONS

10.15278/isms.2021.tm14 ◽

2021 ◽

Author(s):

Ha Tran ◽

Huyen NGUYEN ◽

Ngoc NGO

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

Shape Parameters ◽

Classical Molecular Dynamics ◽

Temperature Dependences ◽

Dynamics Simulations

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Prediction of high-order line-shape parameters for air-broadened O2 lines using requantized classical molecular dynamics simulations and comparison with measurements

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2018.10.013 ◽

2019 ◽

Vol 222-223 ◽

pp. 108-114 ◽

Cited By ~ 7

Author(s):

D.D. Tran ◽

V.T. Sironneau ◽

J.T. Hodges ◽

R. Armante ◽

J. Cuesta ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

High Order ◽

Shape Parameters ◽

Classical Molecular Dynamics ◽

Dynamics Simulations ◽

Order Line

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Erratum: “A pure H2O isolated line-shape model based on classical molecular dynamics simulations of velocity changes and semi-classical calculations of speed-dependent collisional parameters” [J. Chem. Phys. 136, 154310 (2012)]

The Journal of Chemical Physics ◽

10.1063/1.4719804 ◽

2012 ◽

Vol 136 (18) ◽

pp. 189901 ◽

Cited By ~ 3

Author(s):

N. H. Ngo ◽

H. Tran ◽

R. R. Gamache

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

Chem Phys ◽

Shape Model ◽

Model Based ◽

Classical Molecular Dynamics ◽

Velocity Changes ◽

Dynamics Simulations

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An isolated line-shape model based on the Keilson–Storer function for velocity changes. II. Molecular dynamics simulations and the Q(1) lines for pure H2

The Journal of Chemical Physics ◽

10.1063/1.3247898 ◽

2009 ◽

Vol 131 (15) ◽

pp. 154303 ◽

Cited By ~ 37

Author(s):

H. Tran ◽

J.-M. Hartmann ◽

F. Chaussard ◽

M. Gupta

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

Shape Model ◽

Model Based ◽

Velocity Changes ◽

Dynamics Simulations

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A pure H2O isolated line-shape model based on classical molecular dynamics simulations of velocity changes and semi-classical calculations of speed-dependent collisional parameters

The Journal of Chemical Physics ◽

10.1063/1.4704675 ◽

2012 ◽

Vol 136 (15) ◽

pp. 154310 ◽

Cited By ~ 28

Author(s):

N. H. Ngo ◽

H. Tran ◽

R. R. Gamache

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

Shape Model ◽

Model Based ◽

Classical Molecular Dynamics ◽

Velocity Changes ◽

Dynamics Simulations

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Thermal Effects on Mixed Metal (Zn/Al) Layered Double Hydroxides: Direct Modeling of the X-Ray Powder Diffraction Line Shape Through Molecular Dynamics Simulations

Chemistry of Materials ◽

10.1021/cm801053d ◽

2008 ◽

Vol 20 (17) ◽

pp. 5585-5592 ◽

Cited By ~ 48

Author(s):

Giuseppe M. Lombardo ◽

Giuseppe C. Pappalardo ◽

Ferdinando Costantino ◽

Umberto Costantino ◽

Michele Sisani

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Powder Diffraction ◽

Layered Double Hydroxides ◽

Line Shape ◽

Thermal Effects ◽

X Ray ◽

Direct Modeling ◽

Dynamics Simulations ◽

Double Hydroxides

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Speed-dependent line-shape models analysis from molecular dynamics simulations: The collision regime

Physical Review A ◽

10.1103/physreva.65.012507 ◽

2001 ◽

Vol 65 (1) ◽

Cited By ~ 17

Author(s):

P. N. M. Hoang ◽

P. Joubert ◽

D. Robert

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Line Shape ◽

Shape Models ◽

Dynamics Simulations

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Concentration and Temperature Dependences of Polyglutamine Aggregation by Multiscale Coarse-Graining Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp210683n ◽

2012 ◽

Vol 116 (34) ◽

pp. 10135-10144 ◽

Cited By ~ 15

Author(s):

Li Deng ◽

Yanting Wang ◽

Zhong-can Ou-yang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Coarse Graining ◽

Temperature Dependences ◽

Dynamics Simulations ◽

Polyglutamine Aggregation

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