Using computational clusters and powerful programs, computational chemists can predict the motions, reactivity, aggregation and formation of complex molecules up to predict their crystal structures or the properties of new materials, without making any experimental measurements.
Traditionally chemistry is done by working in real laboratories full of fascinating glassware, colored reagents and surrounded by fairly smelly fumes. This is where the new molecules, new materials and new drugs that have so much impact in our society are created.
Chemistry was an experimental science until the first computers appeared in the early 1950s. But thanks to the spectacular evolution of supercomputers, today we can work in virtual chemical laboratories in which, without glassware, dangerous reagents or suffocating fumes, we can "simulate" the behavior of molecules and materials. How can we achieve that? The answer is contained in quantum mechanics which, formulated by illustrious physicists in the 1920s and 1930s, describes the laws of motion of atoms and molecules, just as Newton's law regulates that of macroscopic bodies. Today, modern computers and programs developed by computational chemists allow to simulate the reactivity of organic molecules, the properties of crystalline materials, glass or biomaterial of bone implants but also how the molecules of a new drug will be available and how this can be to be encapsulated in silica cages to be transported to the organs to be treated.
All this while sitting in front of the computer screen that becomes a powerful microscope capable of allowing us to study the motion of atoms and their union.
Impact on society
Traditional chemistry has a high cost for the society, some risks and many benefits. The use of computer chemistry does not present risks and increases the benefits of traditional chemistry. But how? In essence, thanks to the predictive power of specific programs and powerful computers, many chemical processes that would not be convenient or would lead to products with non-relevant characteristics can be ruled out. In practice, the calculator helps experimental chemists to avoid being trapped in unproductive synthetic routes, saving time, money and human resources.
- Quantum mechanical calculation program (Silvia Casassa, Bartolomeo Civalleri, Alessandro Erba, Anna Maria Ferrari, Lorenzo Maschio, Roberto Dovesi). The theoretical chemistry group develops the CRYSTAL calculation program (www.crystal.unito.it) for the study of the chemical-physical properties of condensed matter.
- Molecular graphics (Piero Ugliengo). Program for the visualization and manipulation of molecular and crystalline structures (Moldraw - http://www.moldraw.unito.it)
Development of methods:
- Quantum mechanical calculation methods (Silvia Casassa, Bartolomeo Civalleri, Alessandro Erba, Lorenzo Maschio, Roberto Dovesi). Study of formal aspects related to theoretical chemistry methodologies and properties of the solid state; development of quantum mechanical calculation methods and innovative algorithms for the study of materials.
- Bulk properties of materials (Silvia Casassa, Bartolomeo Civalleri, Alessandro Erba, Anna Maria Ferrari, Lorenzo Maschio). Quantum mechanical characterization of the material properties: structural, electronic, optical, mechanical, thermodynamic; simulation of vibrational spectroscopies (infrared and Raman); inclusion of temperature and pressure effects, etc.
- Study of defective systems (Silvia Casassa, Bartolomeo Civalleri, Alessandro Erba, Anna Maria Ferrari, Lorenzo Maschio). Characterization of punctual defects in crystalline structures and their effects on the electronic, structural, energy, vibrational and mechanical properties of the system.
- Study of surface processes (Bartolomeo Civalleri, Anna Maria Ferrari). Characterization of chemical-physical processes that occur on the surface of a solid.
- Study of hybrid systems (Anna Maria Ferrari). Oxide / oxide, oxide / metal interfaces, etc. Characterization of the chemical and physical properties. Effect of nano-structuring.
- Nanomaterials (Silvia Casassa, Bartolomeo Civalleri, Alessandro Erba, Anna Maria Ferrari, Lorenzo Maschio). Study of materials characterized by reduced dimensionality (0D, 1D and 2D): nanoparticles, nanotubes, nanorods, graphene and its derivatives, fullerenes, phosphorene and its derivatives, etc.
- Storage of H2 (Bartolomeo Civalleri, Marcello Baricco, Carlo Nervi). Models of metal-boron hydrides for hydrogen storage.
- Metal-Organic Frameworks (Silvia Casassa, Bartolomeo Civalleri, Alessandro Erba, Lorenzo Maschio). Ab initio modeling of Metal-Organic Frameworks.
- Interstellar ice (Silvia Casassa, Piero Ugliengo). Surface and bulk characterization of ice and interstellar hydrates.
- Energy materials (Anna Maria Ferrari, Lorenzo Maschio, Silvia Casassa). TiO2, ZnS, photoelectrochemical properties of organic dye for solar cells, thermoelectric materials.
- Biomaterials (Piero Ugliengo). Simulation of biomaterials (hydroxyapatite, silica, Hench glass) and adsorption of biomolecules on inorganic surfaces.
- Electronics materials (Eliano Diana). Characterization of amorphous semiconductors, superconductors and nanostructured metal materials.
- Photocatalysts (Eliano Diana). Development of materials based on TiO2 and its derivatives, for photocatalysis.
- Biosensors (Eliano Diana). Characterization of biosensors with non-linear optical activity.
- Drug delivery (Piero Ugliengo). Models of silica-based materials for drug delivery.
- Simulation of molecular crystals (Bartolomeo Civalleri, Alessandro Erba, Lorenzo Maschio, Carlo Nervi) Characterization of molecular crystals.
- Astrochemistry (Piero Ugliengo). Formation of prebiotic organic molecules in space, in interstellar powders and on mineral surfaces.
- Combustion (Giovanni Ghigo, Andrea Maranzana, Glauco Tonachini). Mechanisms of formation and functionalization of aromatic systems and carbonaceous particulate, in combustion.
- Environment (Giovanni Ghigo, Andrea Maranzana, Glauco Tonachini). Study of oxidation mechanisms and functionalization of organic molecules in the atmosphere and surface waters.
- Organic synthesis (Giovanni Ghigo, Andrea Maranzana, Glauco Tonachini). Determination of mechanisms, optimization of conditions and prediction of products with quantum mechanical methods.
- Inorganic materials (Paola Antoniotti). Study of reaction mechanisms and structure, in the gas phase, of inorganic materials and of complexes with non-linear optical properties
- Modeling (Carlo Canepa). Development of mathematical models for time-dependent chemical phenomena.
- Electrochemistry (Carlo Nervi). Study of electrochemical and electrocatalytic mechanisms.