By moving away from the traditional reductionist reading of the quantum theory of atoms in molecules, in this paper we analyze the role played by QTAIM in the relationship between molecular chemistry and quantum mechanics from an emergentist perspective. In particular, we show that such a relationship involves two steps: an intra-domain emergence and an inter-domain emergence. Intra-domain emergence, internal to quantum mechanics, results from the fact that the electron density, from which all the other QTAIM’s concepts are defined, arises (...) from the wavefunction as a coarse-grained magnitude. Inter-domain emergence involves an analogical link, a mapping, between QTAIM’s entities, such as topological atoms and bond paths, and the entities that populate the molecular-chemistry domain, such as chemical atoms and chemical bonds. (shrink)

The quantum theory of atoms in molecules (QTAIM) uses physics to define an atom and its contribution to observable properties in a given system. It does so using the electron density and its flow in a magnetic field, the current density. These are the two fields that Schrödinger said should be used to explain and understand the properties of matter. It is the purpose of this paper to show how QTAIM bridges the conceptual gulf that separates the observations of chemistry (...) from the realm of physics and do so in a manner that is both rigorous and conceptually simple. Since QTAIM employs real measurable fields, it enables one to present the findings of complex quantum mechanical calculations in a pictorial manner that isolates the essential physics. The time has arrived for a sea change in our attempts to predict and classify the observations of chemistry, time to replace the use of simplified and arbitrary models with the full predictive power of physics, as applied to an atom in a molecule. (shrink)

Long before the phrases “climate change” and “butterfly effect” were incorporated into the mainstream literature, these phrases appeared in an appropriate context almost verbatim in the first Chapter of a book entitled “The Emigrant” published in the mid-nineteenth century by Sir Francis Bond Head. Head was Upper Canada’s sixth Lieutenant Governor under King George IV and Queen Victoria. Head claimed that forest wildfires were “changing the climate” of North America as manifested in a warming effect “on the thermometer”. In that (...) author’s account, these fires were provoked by First Nations to create fly-free zones meant to attract game that they could then hunt more readily. Head used language such as “swarms of little flies, strange as it may sound, are, and for many years have been, most materially altering the climate…” which is remarkably reminiscent of E. N. Lorenz’s “butterfly effect” of the theory of chaotic dynamical systems. The historical context and the rationales that may have led Head to use this contemporary environmental language in a proper context are briefly discussed. (shrink)

The mitochondrion is known as the “powerhouse” of eukaryotic cells since it is the main site of adenosine 5′‐triphosphate (ATP) production. Using a temperature‐sensitive fluorescent probe, it has recently been suggested that the stray free energy, not captured into ATP, is potentially sufficient to sustain mitochondrial temperatures higher than the cellular environment, possibly reaching up to 50 °C. By 50 °C, some DNA and mitochondrial proteins may reach their melting temperatures; how then do these biomolecules maintain their structure and function? (...) Further, the production of reactive oxygen species (ROS) accelerates with temperature, implying higher oxidative stresses in the mitochondrion than generally appreciated. Herein, it is proposed that mitochondrial heat shock proteins (particularly Hsp70), in addition to their roles in protein transport and folding, protect mitochondrial proteins and DNA from thermal and ROS damage. Other thermoprotectant mechanisms are also discussed. (shrink)

It is with great delight that I have accepted the unexpected invitation to edit this two part special issue of Foundations of Chemistry dedicated to the philosophical aspects and implications of the quantum theory of atoms in molecules (QTAIM) (Bader 1990). This theory has been primarily the oeuvre of Richard F. W. Bader (1931–2012), one of his most significant (but not the only significant) contributions to chemistry. Bader’s contributions have been summarized in a tribute (Matta et al. 2011) that appeared (...) in a recent Festschrift of The Journal of Physical Chemistry A (2011). This special issue of Foundations is neither a duplication, a complement, or an afterthought to that Festchrift, nor is it intended as another tribute to this great scientist, as deserving as he may be, instead it serves an entirely different purpose. This issue is focused principally on the epistemology and ontology of the science of QTAIM. The sort of questions that are addressed in, or that should emerge from. (shrink)