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- Contreras, R, et al.
(author)
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Theory of non-local (pair site) reactivity from model static-density response functions
- 1998
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In: THEORETICAL CHEMISTRY ACCOUNTS. - : SPRINGER VERLAG. - 1432-881X. ; 99:3, s. 183-191
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Journal article (other academic/artistic)abstract
- Activation is a fundamental and well-known concept in chemistry, It may be qualitatively, defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a different site l, say. This exter
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- Perez, P, et al.
(author)
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Relationship between the electronic chemical potential and proton transfer barriers
- 1997
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In: CHEMICAL PHYSICS LETTERS. - : ELSEVIER SCIENCE BV. - 0009-2614. ; 269:5-6, s. 419-427
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Journal article (peer-reviewed)abstract
- Gas phase proton transfer (PT) reactions in an isoelectronic series of neutral, positively and negatively charged hydrogen-bonded systems are analyzed using density functional theory calculations, Based on an equation of state relating the difference in p
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