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Mostrando ítems 91-100 de 2031
Hydrogen bonding interactions in fluorinated 1,2,3-triazole derivatives
(Royal Society of Chemistry, 2020-08-24)
The study of the intra- and intermolecular interactions in the solid state of four related fluorine-containing 1,2,3-triazole derivatives (1: R = -H,2: R = -NO2,3: R = -CH3,4: R = -Cl) was carried out using quantum chemical ...
A model for atomic hydrogen-bimetal interactions
(Pergamon-Elsevier Science Ltd, 2012-10-31)
The adsorption of atomic H on the bimetallic FeNi(111) surface has been studied by ASED-MO tight binding calculations. The energy of the system was calculated by the atom superposition and electron delocalization molecular ...
On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules
(2012)
Integral cross section data for collisions of water and hydrogen sulphide molecules with noble gas atoms, measured with the same apparatus under identical conditions and analyzed by exploiting the same potential model, ...
The lack of intramolecular hydrogen bonding and the side chain effect in alanine conformers
(Elsevier Science BvAmsterdamHolanda, 2012)
Layered vanadyl(IV) nitroprusside: Magnetic interaction through a network of hydrogen bonds
(Academic Press Inc Elsevier Science, 2016-04)
The hydrogen bond and π-π stacking are two non-covalent interactions able to support cooperative magnetic ordering between paramagnetic centers. This contribution reports the crystal structure and related magnetic properties ...
Effective pair potentials and structure of water
(1999-05-01)
Classical Monte Carlo calculations have been performed in order to investigate the ability of the TIP4P, SPC, and SPCE water models to reproduce the structural features of liquid water. The simulations were carried out in ...
Effective pair potentials and structure of water
(1999-05-01)
Classical Monte Carlo calculations have been performed in order to investigate the ability of the TIP4P, SPC, and SPCE water models to reproduce the structural features of liquid water. The simulations were carried out in ...
Electrochemical characterization of hydroquinone derivatives with different substituents in acetonitrile
(Royal Soc Chemistry, 2015)
The effect of carbonyl groups in the ortho position with respect to a hydroxyl group on the electrochemical oxidation of hydroquinones in acetonitrile is studied. The electrochemical response of hydroquinone on a glassy ...
Conformational analysis of 6-fluorosalicylic acid
(Royal Soc ChemistryCambridgeInglaterra, 2013)