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Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)
(2015)
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory ...
Sulfur tetrafluoride methylimide, CH3NS=F4: Vibrational spectra and quantum chemical calculations
(Elsevier Science, 2009-02)
Infrared (gas) and Raman (liquid) spectra of sulfur tetrafluoride methylimide, CH3N{double bond, long}SF4, were recorded and interpreted. Structural, vibrational and configurational properties were derived from quantum ...
Quantum tunneling fragmentation model
(2000-12-01)
A nonthermal quantum mechanical statistical fragmentation model based on tunneling of particles through potential barriers is studied in compact two- and three-dimensional systems. It is shown that this fragmentation ...
Quantum tunneling fragmentation model
(2000-12-01)
A nonthermal quantum mechanical statistical fragmentation model based on tunneling of particles through potential barriers is studied in compact two- and three-dimensional systems. It is shown that this fragmentation ...
A FLUORESCENCE QUENCHING METHOD FOR DETERMINATION OF COPPER IONS WITH CDTE QUANTUM DOTS
(Sociedad Chilena de Química, 2009)
Quantum chemical study of the relationships between Electronic structure and pharmacokinetic Profile, inhibitory strength toward Hepatitis c virus ns5b Polymerase and hcv replicons of Indole-based Compounds
(Sociedad Chilena de Quimica, 2013)
This paper uses newly developed and extended quantum chemical methods in an attempt to advance the knowledge of the relationship between the variation of several local atomic descriptors of the electronic structure and the ...
Artemisinin derivatives with antimalarial activity against Plasmodium falciparum designed with the aid of quantum chemical and partial least squares methods
(Wiley-v C H Verlag GmbhWeinheimAlemanha, 2003)