Solving the Computational Puzzle: Toward a Pragmatic Pathway for Modeling Low-Energy Vibrational Modes of Pharmaceutical Crystals

2020 ◽  
Vol 20 (10) ◽  
pp. 6947-6955 ◽  
Author(s):  
Ka̅rlis Be̅rziņš ◽  
Joshua J. Sutton ◽  
Sara J. Fraser-Miller ◽  
Thomas Rades ◽  
Timothy M. Korter ◽  
...  
Keyword(s):  
Low Energy ◽  
Vibrational Modes

Energy shift and decay of low-energy vibrational modes

1989 ◽  
Vol 211-212 ◽  
pp. 350-353 ◽  
Author(s):  
J.A. Leiro ◽  
M. Persson
Keyword(s):  
Energy Shift ◽  
Low Energy ◽  
Vibrational Modes

scholarly journals Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces

2016 ◽  
Vol 18 (48) ◽  
pp. 32891-32902 ◽  
Author(s):  
A. Paulheim ◽  
C. Marquardt ◽  
M. Sokolowski ◽  
M. Hochheim ◽  
T. Bredow ◽  
...  
Keyword(s):  
Fluorescence Spectra ◽  
Low Energy ◽  
Vibrational Modes ◽  
Tetracarboxylic Acid

We report a combined experiment-theory study on low energy vibrational modes in fluorescence spectra of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) molecules.

scholarly journals Filled Skutterudite Antimonides: Validation of the Electron-Crystal Phonon-Glass Approach to New Thermoelectric Materials

1997 ◽  
Vol 478 ◽  
Author(s):  
D. Mandrus ◽  
B. C. Sales ◽  
V. Keppens ◽  
B. C. Chakoumakos ◽  
P. Dai ◽  
...  
Keyword(s):  
Specific Heat ◽  
Thermoelectric Materials ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Low Energy ◽  
Vibrational Modes ◽  
Weakly Bound ◽  
Filled Skutterudite ◽  
Resonant Ultrasound ◽  
Electron Crystal

AbstractAfter a brief review of the transport and thermoelectric properties of filled skutterudite antimonides, we present resonant ultrasound, specific heat, and inelastic neutron scattering results that establish the existence of two low-energy vibrational modes in the filled skutterudite LaFe3CoSb12. It is likely that at least one of these modes represents the localized, incoherent vibrations of the La ion in an oversized atomic “cage.” These results support the usefulness of weakly bound, “rattling” ions for the improvement of thermoelectric performance.

Low-energy vibrational spectra of flexible diphenyl molecules: biphenyl, diphenylmethane, bibenzyl and 2-, 3- and 4-phenyltoluene

2014 ◽  
Vol 16 (40) ◽  
pp. 22062-22072 ◽  
Author(s):  
M. A. Martin-Drumel ◽  
O. Pirali ◽  
C. Falvo ◽  
P. Parneix ◽  
A. Gamboa ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vibrational Spectra ◽  
Accurate Determination ◽  
Low Frequency ◽  
Low Energy ◽  
Vibrational Modes ◽  
Phase Spectra

Gas phase spectra of six bi-phenyl molecules are reported allowing an accurate determination of their active low-frequency vibrational modes.

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

2015 ◽  
Vol 142 (23) ◽  
pp. 234304 ◽  
Author(s):  
Michael C. Thompson ◽  
Joshua H. Baraban ◽  
Devin A. Matthews ◽  
John F. Stanton ◽  
J. Mathias Weber
Keyword(s):  
Heavy Atom ◽  
Low Energy ◽  
Vibrational Modes

Low-energy vibrational modes in phenylene oligomers studied by THz time-domain spectroscopy

2003 ◽  
Vol 377 (1-2) ◽  
pp. 256-262 ◽  
Author(s):  
M.B Johnston ◽  
L.M Herz ◽  
A.L.T Khan ◽  
A Köhler ◽  
A.G Davies ◽  
...  
Keyword(s):  
Time Domain ◽  
Low Energy ◽  
Vibrational Modes ◽  
Time Domain Spectroscopy
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