scholarly journals An ab initio variationally computed room-temperature line list for 32S16O3

2013 ◽  
Vol 15 (25) ◽  
pp. 10118 ◽  
Author(s):  
Daniel S. Underwood ◽  
Jonathan Tennyson ◽  
Sergei N. Yurchenko
Keyword(s):  
Ab Initio ◽  
Room Temperature ◽  
Line List ◽  
Temperature Line

scholarly journals A computed room temperature line list for phosphine

2013 ◽  
Vol 288 ◽  
pp. 28-37 ◽  
Author(s):  
Clara Sousa-Silva ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
Room Temperature ◽  
Line List ◽  
Temperature Line

scholarly journals A variationally computed room temperature line list for AsH3

2019 ◽  
Vol 21 (6) ◽  
pp. 3264-3277 ◽  
Author(s):  
Phillip A. Coles ◽  
Sergei N. Yurchenko ◽  
Richard P. Kovacich ◽  
James Hobby ◽  
Jonathan Tennyson
Keyword(s):  
Room Temperature ◽  
Energy Levels ◽  
Vibration Energy ◽  
Line List ◽  
Temperature Line

Calculations are reported on the rotation–vibration energy levels of the arsine molecule with associated transition intensities.

scholarly journals Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities

2017 ◽  
Vol 189 ◽  
pp. 267-280 ◽  
Author(s):  
Emil J. Zak ◽  
Jonathan Tennyson ◽  
Oleg L. Polyansky ◽  
Lorenzo Lodi ◽  
Nikolay F. Zobov ◽  
...  
Keyword(s):  
Ab Initio ◽  
Room Temperature ◽  
Temperature Line

scholarly journals ROOM TEMPERATURE LINE LISTS FOR CO2 ISOTOPOLOGUES WITH AB INITIO COMPUTED INTENSITIES

2016 ◽  
Author(s):  
Emil Zak ◽  
Valery Perevalov ◽  
Sergey Tashkun ◽  
Nikolay Zobov ◽  
Lorenzo Lodi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Room Temperature ◽  
Temperature Line

scholarly journals A variationally calculated room temperature line-list for H 2 O 2

2015 ◽  
Vol 318 ◽  
pp. 84-90 ◽  
Author(s):  
Ahmed F. Al-Refaie ◽  
Roman I. Ovsyannikov ◽  
Oleg L. Polyansky ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
Room Temperature ◽  
Line List ◽  
Temperature Line

scholarly journals A room temperature CO2 line list with ab initio computed intensities

2016 ◽  
Vol 177 ◽  
pp. 31-42 ◽  
Author(s):  
Emil Zak ◽  
Jonathan Tennyson ◽  
Oleg L. Polyansky ◽  
Lorenzo Lodi ◽  
Nikolay F. Zobov ◽  
...  
Keyword(s):  
Ab Initio ◽  
Room Temperature ◽  
Line List

Structural stabilities and transformations in cationized asparagine at finite temperatures: An ab initio molecular dynamics study

2014 ◽  
Vol 13 (04) ◽  
pp. 1450024
Author(s):  
Shoutian Sun ◽  
Jianwen Liu ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Transformation ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Ab Initio Molecular Dynamics ◽  
And Shifts ◽  
Torsional Angles

The cationic complexes of Asparagine (Asn), M +( Asn ), with M + = Li +, Na +, K +, Cs +, and H +, are models for studying the interaction between cations and Asn. Ab initio molecular dynamics (AIMD) method is employed to simulate their behavior at finite temperatures. Structural transformation between conformers is observed, which becomes progressively easier as the cation varies from Li +, to Na +, K +, Cs +, and H +. The fluctuation of the M +– N and M +– O distances and rotation of torsional angles are significant even at room temperature for K +, Cs + and H +. Vibrational profiles based on AIMD trajectories provide insights into the broadening and shifts in relative intensities observed in the vibrational spectra measured by infrared multi-photon dissociation (IRMPD) experiments.

scholarly journals Opacity Data for HCN and HNC from a New Ab Initio Line List

2002 ◽  
Vol 578 (1) ◽  
pp. 657-663 ◽  
Author(s):  
Gregory J. Harris ◽  
Oleg L. Polyansky ◽  
Jonathan Tennyson
Keyword(s):  
Ab Initio ◽  
Line List

Tailored defect-induced sharp excitonic emission from microcrystalline CuI and its ab initio validation

2014 ◽  
Vol 2 (32) ◽  
pp. 6592-6600 ◽  
Author(s):  
Swati Das ◽  
Subhajit Saha ◽  
Dipayan Sen ◽  
Uttam Kumar Ghorai ◽  
Kalyan Kumar Chattopadhyay
Keyword(s):  
Thin Films ◽  
Ab Initio ◽  
Chemical Reaction ◽  
Room Temperature ◽  
Iodine Concentration ◽  
Excitonic Emission ◽  
Wet Chemical

Iodine concentration modulated free excitonic emission of CuI thin films developed by wet chemical reaction at room temperature.

Sign in / Sign up

Export Citation Format

Share Document