scholarly journals Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

2018 ◽  
Vol 122 (16) ◽  
pp. 4153-4166 ◽  
Author(s):  
Ewa Erdmann ◽  
Marta Łabuda ◽  
Néstor F. Aguirre ◽  
Sergio Díaz-Tendero ◽  
Manuel Alcamí
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Molecular Dynamics Calculations

Density dependence of the collision-induced light scattering spectral moments of argon

1981 ◽  
Vol 59 (10) ◽  
pp. 1475-1480 ◽  
Author(s):  
M. Zoppi ◽  
F. Barocchi ◽  
D. Varshneya ◽  
M. Neumann ◽  
T. A. Litovitz
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Liquid Phase ◽  
Gas Phase ◽  
Room Temperature ◽  
Polarizability Anisotropy ◽  
Spectral Moments ◽  
Dilute Gas ◽  
Induced Dipole ◽  
Molecular Dynamics Calculations

The zeroth and second moment of the collision induced light scattering in argon have been measured as a function of the density in the gas phase up to 530 amagat at room temperature and in the liquid phase near the triple point. The experimental results have been compared with molecular dynamics calculations in both phases assuming the dipole – induced dipole model and an empirical form for the interaction induced polarizability anisotropy which was previously derived from the dilute gas experiments. The overall agreement between the calculated values of the moments employing the empirical model of anisotropy and the experimental ones is very satisfactory. In particular, the value of considering both the moments for this comparison is pointed out.

Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions

2017 ◽  
Vol 19 (20) ◽  
pp. 13093-13100 ◽  
Author(s):  
Arseniy A. Otlyotov ◽  
Jan-Hendrik Lamm ◽  
Sebastian Blomeyer ◽  
Norbert W. Mitzel ◽  
Vladimir V. Rybkin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Internal Rotation ◽  
Phase Structure ◽  
Dispersion Interactions ◽  
Dft Methods ◽  
Molecular Dynamics Calculations ◽  
Gas Phase Structure ◽  
Intramolecular Forces

1,8-Bis[(trimethylsilyl)ethynyl]anthracene is extremely flexible and difficult to predict by DFT methods; gas electron diffraction plus molecular dynamics calculations enlighten competing intramolecular forces.

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

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