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The Complexity–Stability Debate, Chemical Organization Theory, and the Identification of Non-classical Structures in Ecology
(Springer, 2020-03)
We present a novel approach to represent ecological systems using reaction networks, and show how a particular framework called chemical organization theory (COT) sheds new light on the longstanding complexity–stability ...
Effect of chemical modifications on the electronic structure of poly(3-hexylthiophene)
(2013-05-15)
The widespread use of poly(3-hexylthiophene) (P3HT) in the active layers of organic solar cells indicates that it possesses chemical stability and solubility suitable for such an application. However, it would be desirable ...
Effect of chemical modifications on the electronic structure of poly(3-hexylthiophene)
(2013-05-15)
The widespread use of poly(3-hexylthiophene) (P3HT) in the active layers of organic solar cells indicates that it possesses chemical stability and solubility suitable for such an application. However, it would be desirable ...
Goals as Emergent Autopoietic Processes
(Frontiers Media S.A., 2021-11)
While the phenomena of reaching a goal is generally represented in the framework of optimization, the phenomena of becoming of a goal is more similar to a “self-organization and emergent” rather than an “optimization and ...
The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities
(AMER CHEMICAL SOC, 2008)
In this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ...
On Chemical Activity Foundations of a classificatory approach to the study of chemical combination
(2011)
Estructura y actividad son conceptos centrales y sin embargo ambiguos de la química que admiten una variedad de denotaciones distintas. La popular (aún si raramente explícita) identificación de estructura química con una ...
Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
(2020-12-05)
Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer ...