Photodissociation of ClNO in the S1 state: A quantum‐mechanical ab initio study

1990 ◽  
Vol 93 (2) ◽  
pp. 1098-1106 ◽  
Author(s):  
Reinhard Schinke ◽  
Marco Nonella ◽  
Hans Ulrich Suter ◽  
J. Robert Huber
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Ab Initio Study

scholarly journals The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

2011 ◽  
Vol 96 (11-12) ◽  
pp. 1787-1798 ◽  
Author(s):  
R. Dovesi ◽  
M. De La Pierre ◽  
A. M. Ferrari ◽  
F. Pascale ◽  
L. Maschio ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Ab Initio Study

scholarly journals Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code

2008 ◽  
Vol 465 (4-6) ◽  
pp. 220-225 ◽  
Author(s):  
Raffaella Demichelis ◽  
Bartolomeo Civalleri ◽  
Yves Noel ◽  
Alessio Meyer ◽  
Roberto Dovesi
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Ab Initio Study ◽  
Structure And Stability

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

2010 ◽  
Vol 20 (46) ◽  
pp. 10417 ◽  
Author(s):  
Raffaella Demichelis ◽  
Yves Noël ◽  
Philippe D'Arco ◽  
Lorenzo Maschio ◽  
Roberto Orlando ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Ab Initio Study ◽  
Hybrid Functional

The Nature of Hydrogen Bonding Involving the Siloxane Group

2012 ◽  
Vol 65 (7) ◽  
pp. 785 ◽  
Author(s):  
Simon Grabowsky ◽  
Jens Beckmann ◽  
Peter Luger
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Electron Density ◽  
Large Range ◽  
Quantum Mechanical ◽  
Ab Initio Study ◽  
Angle Variation ◽  
Highly Hydrophobic ◽  
Linear Geometry

Variation of the Si–O–Si angle in siloxane compounds is a way to tune their basicity from highly hydrophobic systems at linear geometry to hydrophilic systems at small angles. This has great potential in the design of new siloxane materials with properties distinct from those of known silicones. We investigate hydrogen bonds with the siloxane linkage as an acceptor in a large range of Si–O–Si angles for the two hydrogen-bonded complexes disiloxane⋯silanol [(H3Si)2O⋯HOSiH3] and disiloxane⋯water [(H3Si)2O⋯HOH] with free disiloxane [H3SiOSiH3] as reference in a quantum-mechanical ab-initio study. Geometry, electron density, and the electron localizability indicator provide several complementary indicators of hydrogen bonding which show how Si–O–Si angle variation affects the nature and strength of these unusual hydrogen bonds.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

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