Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes

2011 ◽  
Vol 2 (12) ◽  
pp. 1377-1381 ◽  
Author(s):  
Alexander Witt ◽  
Sergei D. Ivanov ◽  
Gerald Mathias ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Time Scales ◽  
Infrared Spectra ◽  
Quantum Molecular Dynamics ◽  
Molecular Dynamics Calculations

MULTIPHASE EQUATION OF STATE AND STRENGTH PROPERTIES OF BERYLLIUM FROM AB INITIO AND QUANTUM MOLECULAR DYNAMICS CALCULATIONS.

2008 ◽  
Author(s):  
G. Robert ◽  
A. Sollier ◽  
Ph. Legrand ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Strength Properties ◽  
Quantum Molecular Dynamics ◽  
Molecular Dynamics Calculations

Electrical conductivity and equation-of-state study of warm dense copper: Measurements and quantum molecular dynamics calculations

2005 ◽  
Vol 71 (6) ◽  
Author(s):  
Jean Clérouin ◽  
Patrick Renaudin ◽  
Yann Laudernet ◽  
Pierre Noiret ◽  
Michael P. Desjarlais
Keyword(s):  
Molecular Dynamics ◽  
Electrical Conductivity ◽  
Equation Of State ◽  
Quantum Molecular Dynamics ◽  
State Study ◽  
Molecular Dynamics Calculations

Quantum molecular dynamics calculations and experimental Raman spectra confirm the proposed structure of the odd-numbered dimeric fullerene C119

1999 ◽  
Vol 110 (24) ◽  
pp. 11768-11778 ◽  
Author(s):  
Sergei Lebedkin ◽  
Hermann Rietschel ◽  
Gary B. Adams ◽  
John B. Page ◽  
William E. Hull ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectra ◽  
Quantum Molecular Dynamics ◽  
Molecular Dynamics Calculations

scholarly journals Quantum Molecular Dynamics calculations of radiative opacities

2003 ◽  
Vol 405 (1) ◽  
pp. L5-L9 ◽  
Author(s):  
S. Mazevet ◽  
L. A. Collins ◽  
N. H. Magee ◽  
J. D. Kress ◽  
J. J. Keady
Keyword(s):  
Molecular Dynamics ◽  
Quantum Molecular Dynamics ◽  
Molecular Dynamics Calculations

scholarly journals Interpretation of pulse-heating experiments for rhenium by quantum molecular dynamics

2020 ◽  
Vol 49 (1-2) ◽  
pp. 211-219
Author(s):  
D. V. MINAKOV ◽  
M. A. PARAMONOV ◽  
P. R. LEVASHOV
Keyword(s):  
Molecular Dynamics ◽  
Volume Change ◽  
Thermophysical Properties ◽  
Pulse Heating ◽  
Enthalpy Of Fusion ◽  
Quantum Molecular Dynamics ◽  
First Principle ◽  
First Principle Calculations ◽  
Significant Volume ◽  
Molecular Dynamics Calculations

We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid rhenium in the vicinity of melting. We show that some pulse-heating experiments for rhenium can be independently described by the first-principle calculations. Our calculations predict significant volume change of about 6% at melting. We also provide our estimation of the enthalpy of fusion, which is about 33.6 kJ/mol.

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