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

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

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 Ab‐initio study of germanium di -interstitial using a hybrid functional (HSE)

2016 ◽  
Vol 480 ◽  
pp. 191-195 ◽  
Author(s):  
E. Igumbor ◽  
C.N.M. Ouma ◽  
G. Webb ◽  
W.E. Meyer
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Hybrid Functional

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

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.

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