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QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE
(Sociedad Chilena de Química, 2003)
Quantum chemical model for lithium electrochemical intercalation into molybdenum disulfide
(2003)
Voltage- and incremental charge capacity-composition curves for the electrochemical formation of intercalates LixMoS2 were analyzed at the molecular level by developing a quantum chemical model focused on the variation of ...
On the variations of electronic chemical potential and chemical hardness induced by solvent effects
(ELSEVIER, 2006-12-29)
The effects that a polarizable medium exerts on the electronic chemical potential and the chemical hardness of neutral and charged molecules are discussed in detail, using the continuum approach based on the polarizable ...
Relations between potential energy, electronic chemical potential, and hardness profiles
(American Chemical Society, 1997)
In recent papers we defined a theoretical frame aimed at characterizing the hardness and potential energy profiles along a reduced reaction coordinate (omega) varying from 0 to 1. In this paper we generalize that model to ...
On the variations of electronic chemical potential and chemical hardness induced by solvent effects
(ELSEVIER SCIENCE PUBLISHERS B.V., 2006)
On the variations of electronic chemical potential and chemical hardness induced by solvent effects
(ELSEVIER SCIENCE PUBLISHERS B.V., 2006)
On the gas-phase electronic chemical potential of anions
(2009)
In the process of evaluating intrinsic electronic chemical potentials and related properties of anions in the gas phase, positive values for this quantity often arise. We herein examine in detail this result in terms of ...
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications
(2017-08-01)
Fullerene derivatives are the most widely used type of acceptor material in the organic solar cells (OSCs) active layers, but there are still some problems to be overcome, such as increased solubility and adjustment of the ...