scholarly journals Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling

2018 ◽  
Vol 691 ◽  
pp. 163-168
Author(s):  
Zsolt Szekrényes ◽  
Péter R. Nagy ◽  
György Tarczay ◽  
Laura Maggini ◽  
Davide Bonifazi ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Molecular Crystal ◽  
Theoretical Modeling ◽  
Secondary Bonds

Advancing the use of Voronoi–Dirichlet polyhedra to describe interactions in organic molecular crystal structures by the example of galunisertib polymorphs

CrystEngComm ◽  
2021 ◽  
Author(s):  
Viktor N. Serezhkin ◽  
Anton V. Savchenkov
Keyword(s):  
Crystal Structures ◽  
Molecular Crystal ◽  
Noncovalent Interactions ◽  
Organic Molecular Crystal ◽  
Universal Approach ◽  
Structure Properties

The universal approach for studying structure/properties relationships shows that every polymorph of galunisertib is characterized with unique noncovalent interactions.

The role of ligands in electron transport in nanocrystal solids

Nanoscale ◽  
2020 ◽  
Vol 12 (45) ◽  
pp. 23028-23035
Author(s):  
Artem R. Khabibullin ◽  
Alexander L. Efros ◽  
Steven C. Erwin
Keyword(s):  
Electron Transport ◽  
Theoretical Modeling

Theoretical modeling of wavefunction overlap in nanocrystal solids elucidates the important role played by ligands in electron transport.

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

Hysteresis in spectral state transitions – a challenge for theoretical modeling

2005 ◽  
Vol 432 (1) ◽  
pp. 181-187 ◽  
Author(s):  
E. Meyer-Hofmeister ◽  
B. F. Liu ◽  
F. Meyer
Keyword(s):  
Theoretical Modeling ◽  
State Transitions ◽  
Spectral State

A long-term chemical and infrared spectroscopy study on a soil amended with municipal sewage sludge

Agronomie ◽  
2001 ◽  
Vol 21 (2) ◽  
pp. 169-178 ◽  
Author(s):  
Giovanni Gigliotti ◽  
Pier Lodovico Giusquiani ◽  
Daniela Businelli
Keyword(s):  
Infrared Spectroscopy ◽  
Sewage Sludge ◽  
Municipal Sewage ◽  
Municipal Sewage Sludge ◽  
Spectroscopy Study
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