IR spectra, crystal structure, dipole moment, ab initio and AM1 study of 1,2-dinitroethane

1993 ◽  
pp. 175 ◽  
Author(s):  
Yu-Lin Lam ◽  
Lip Lin Koh ◽  
Hsing Hua Huang
Keyword(s):  
Crystal Structure ◽  
Dipole Moment ◽  
Ir Spectra ◽  
Ab Initio

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

2018 ◽  
Vol 212 ◽  
pp. 33-49 ◽  
Author(s):  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ir Spectra ◽  
Ab Initio ◽  
Ir Spectrum ◽  
Quantum Calculation

Full-dimensional (24 modes) quantum calculation of the IR spectrum of (DCOOD)2, and comparison with classical MD one.

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

Ab-initio investigation of crystal structure and pressure induced phase transition in ThO2 and PuO2

2021 ◽  
pp. 102579
Author(s):  
Shilpa Singh ◽  
Yogesh Sonvane ◽  
K.A. Nekrasov ◽  
A.S. Boyarchenkov ◽  
A. Ya. Kupryazhkin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Ab Initio
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