Vapor Phase Infrared Spectroscopy and Ab Initio Fundamental Anharmonic Frequencies of Ammonia Borane

2012 ◽  
Vol 116 (12) ◽  
pp. 3124-3136 ◽  
Author(s):  
Robert L. Sams ◽  
Sotiris S. Xantheas ◽  
Thomas A. Blake
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Vapor Phase ◽  
Ammonia Borane ◽  
Anharmonic Frequencies

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Rotamers of Isoprene: Infrared Spectroscopy in Helium Droplets and Ab Initio Thermochemistry

2017 ◽  
Vol 122 (1) ◽  
pp. 148-158 ◽  
Author(s):  
Peter R. Franke ◽  
Gary E. Douberly
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Helium Droplets

scholarly journals On the energy scale involved in the metal to insulator transition of quadruple perovskite EuCu3Fe4O12: infrared spectroscopy and ab-initio calculations

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
B. Brière ◽  
A. Kalinko ◽  
I. Yamada ◽  
P. Roy ◽  
J. B. Brubach ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Scale ◽  
Insulator Transition ◽  
Metal To Insulator Transition

Active Sites for the Vapor Phase Beckmann Rearrangement over Mordenite:  An ab Initio Study

2004 ◽  
Vol 108 (51) ◽  
pp. 11388-11397 ◽  
Author(s):  
T. Bucko ◽  
J. Hafner ◽  
L. Benco
Keyword(s):  
Ab Initio ◽  
Vapor Phase ◽  
Active Sites ◽  
Beckmann Rearrangement ◽  
Ab Initio Study

Solvent-Induced Frequency Shifts of 5-Hydroxymethylfurfural Deduced via Infrared Spectroscopy and ab Initio Calculations

2014 ◽  
Vol 118 (51) ◽  
pp. 12149-12160 ◽  
Author(s):  
Tyler R. Josephson ◽  
George Tsilomelekis ◽  
Christina Bagia ◽  
Vladimiros Nikolakis ◽  
Dionisios G. Vlachos ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Frequency Shifts

scholarly journals The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

2019 ◽  
Vol 58 (12) ◽  
pp. 3976-3980 ◽  
Author(s):  
Valerio Rizzi ◽  
Daniela Polino ◽  
Emilia Sicilia ◽  
Nino Russo ◽  
Michele Parrinello
Keyword(s):  
Ab Initio ◽  
Ammonia Borane ◽  
Solid Ammonia

Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations

2003 ◽  
Vol 118 (3) ◽  
pp. 1214-1220 ◽  
Author(s):  
Zdeněk Zelinger ◽  
Pascal Dréan ◽  
Adam Walters ◽  
Juan Ramon Avilès Moreno ◽  
Marcel Bogey ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Millimeter Wave ◽  
Phase Detection

Effect of Step Edges on Adsorption Behavior for GaN(0001) Surfaces during Metalorganic Vapor Phase Epitaxy: An Ab Initio Study

2020 ◽  
Vol 20 (7) ◽  
pp. 4358-4365
Author(s):  
Takumi Ohka ◽  
Toru Akiyama ◽  
Abdul Muizz Pradipto ◽  
Kohji Nakamura ◽  
Tomonori Ito
Keyword(s):  
Ab Initio ◽  
Vapor Phase ◽  
Metalorganic Vapor Phase Epitaxy ◽  
Vapor Phase Epitaxy ◽  
Adsorption Behavior ◽  
Ab Initio Study ◽  
Step Edges

Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the Bm and C Forms

2017 ◽  
Vol 121 (25) ◽  
pp. 4830-4842 ◽  
Author(s):  
L. F. L. da Silva ◽  
T. Andrade-Filho ◽  
P. T. C. Freire ◽  
J. Mendes Filho ◽  
J. G. da Silva Filho ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Raman And Infrared Spectroscopy ◽  
Polarized Raman
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