Today, computational chemistry helps the experimental chemist understand experimental data, explore reaction mechanisms or predict completely new molecules. There is no doubt that understanding at the molecular level will ultimately lead to an ab initio process design. Thus, the solution of the quantum mechanical many-electron problem is one of the central problems of physics and […]
Chemistry • Condensed matter • DIPC Computer Science • DIPC Electronic Properties • Quantum chemistry
Quantum chemistry is a field that dives into the behaviour of atoms and molecules at their most fundamental level, using the principles of quantum mechanics to understand how electrons interact within these systems. For researchers, one of the biggest challenges is studying systems where electrons are strongly correlated—meaning their movements are highly interdependent, like dancers […]
DIPC Computational and Theoretical Chemistry • Quantum physics
As early as the 1970s, it was suggested that one-particle reduced density matrix functional theory could be an attractive alternative formalism to wave function-based methods. Unfortunately, calculations based on exact functionals generated by the constrained-search formulation are computationally too expensive, which has prompted the development of approximate functionals for practical applications. The functionals currently in […]
Electrons do not move around nuclei in defined curved orbits. Our current understanding of how electrons are to be found in atoms and molecules is based on clouds of probability called orbitals as it is not possible to give a definite path for an electron. Thus, an orbital is a region in which an electron […]
Electrons do not move around nuclei in defined curved orbits. Our current understanding of how electrons are to be found in atoms and molecules is based on clouds of probability called orbitals as it is not possible to give a definite path for an electron. Thus, an orbital is a region in which an electron […]
One of the multiple tasks of quantum chemistry is the rationalization of the bonding between atoms to form molecules. In this vein, two main aspects are clearly distinguished: i) the binding energy, or the energy gained by the molecule when two atoms are bonded; and ii) the bond order (how many bonds are the responsible […]
Condensed matter • DIPC Interfaces • Materials • Nanotechnology • Quantum physics
Molecular spintronics is an emerging field that combines ferromagnetic materials with organic or metal–organic semiconductors. It benefits from the unique and exceptional properties of organic molecules, which go beyond inorganic ones. The strong response of many organic molecules to electrical, optical, ferromagnetic or antiferromagnetic stimuli bring new potential functionalities to the spintronic device. An effective […]
CFM • DIPC • DIPC Photonics
Modern technologies enable the design and nanofabrication of photonic devices for manipulation of optical fields on spatial scales much smaller than the wavelength of light. In particular, the resonant coupling of photons with collective electronic excitations in metals and two-dimensional materials, i.e., plasmons, can be used to engineer strongly enhanced near fields confined to the […]
Mimicking natural processes has been a recurrent strategy for the development of new technologies, from velcro to bullet trains. Thanks to the advances in scientific knowledge and technological tools achieved over the last decades, biologically inspired research has evolved from the macroscale to the nanoscale. This poses an interdisciplinary challenge, involving fields such as molecular […]
In the standard representation of the periodic table, we find below two separated rows of elements. Their chemistry and electronic configuration belong to a group three element, so what these two separated rows really mean is that in this representation of the table they are all located on top lanthanum and actinium, three-dimensionally building a […]