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 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 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

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 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

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.

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.

Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations

2011 ◽  
Vol 134 (4) ◽  
pp. 044535 ◽  
Author(s):  
Bhaswati Bhattacharya ◽  
Barnali Jana ◽  
Debosreeta Bose ◽  
Nitin Chattopadhyay
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature

Effect of pH Value on Structural and Optical Properties of Transparent Nano-Crystalline TiO2 Films Prepared by Sol-Gel Dip-Drive Coating

2013 ◽  
Vol 678 ◽  
pp. 80-85 ◽  
Author(s):  
Krishnasamy Sakthivel ◽  
T. Venkatachalam
Keyword(s):  
Ab Initio ◽  
Room Temperature ◽  
Ph Value ◽  
Sol Gel ◽  
Structural And Optical Properties ◽  
Glass Substrates ◽  
Ph Values ◽  
Nano Crystalline ◽  
Crystalline Nature ◽  
Deposited Films

Thin films of TiO2 have been deposited on well cleaned glass substrates by Sol-Gel dip-drive coating technique. The films have been prepared at three different pH values (1, 3.5 & 9) of Sol and annealed in muffle furnace at 550°C for one hour and are allowed to cool to room temperature. The films were characterized by XRD, EDAX, SEM and UV-Vis Spectrophotometer. The as deposited films were found to be amorphous in nature. The annealed films exhibit anatase in crystalline structure. The EDAX results have shown that all the films are maintained with TiO2 in composition. The XRD results reveal that they are nano-crystalline in nature and the crystalline nature increases with pH of the Sol. The transmittance and absorbance spectra have shown that the films are transparent and band gap of the films are of the order of 3.2eV. The ab initio studies of TiO2 (using GGA) was performed with Vienna ab initio Simulation package and the band structure and effective masses of the electrons and holes were determined.

scholarly journals Ab initio spur size calculation in liquid water at room temperature

2016 ◽  
Vol 657 ◽  
pp. 102-106
Author(s):  
Yusa Muroya ◽  
Asokendu Mozumder
Keyword(s):  
Ab Initio ◽  
Liquid Water ◽  
Room Temperature
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