https://qtcovi.github.io/tag/qct/QCTHugo Blox Builder (https://hugoblox.com)en-usMon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pnghttps://qtcovi.github.io/tag/qct/https://qtcovi.github.io/research/quantum-chemical-topology/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/research/quantum-chemical-topology/<h2 id="overview">Overview</h2> <p>Quantum Chemical Topology (QCT) encompasses a family of methods that use the topology of scalar fields derived from the electron density—such as the gradient of ρ(r), the electron localisation function (ELF), or the non-covalent interaction (NCI) index—to partition molecular space into chemically meaningful regions (atoms, bonds, rings, cages).</p> <p>The cornerstone of QCT is Bader&rsquo;s <strong>Quantum Theory of Atoms in Molecules (QTAIM)</strong>, which defines atoms as basin-like regions bounded by zero-flux surfaces of the electron density gradient. Critical points of ρ(r) identify bond, ring, and cage features, while integrated atomic properties (charge, kinetic energy, volume) carry well-defined quantum mechanical meaning.</p> <h2 id="our-contributions">Our Contributions</h2> <ul> <li>Development of <strong>PROMOLDEN</strong>, a high-performance code for topological analysis of electron densities and pair densities.</li> <li>Systematic study of basin properties and their relationship to bonding descriptors.</li> <li>Extension of QCT frameworks to pair and reduced density matrices.</li> </ul> <h2 id="key-references">Key References</h2> <p>Selected publications from the group on quantum chemical topology are listed in the <a href="https://qtcovi.github.io/publication">Publications</a> section.</p>