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Keywords
Given here are the Keywords that describe the research being performed at the IQCC. They are used to classify the scientific papers. For each keyword is indicated which of the Principal Investigators has published a paper on it, including links that show directly the corresponding papers of that PI.
Biocatalysis
Biocatalysis is the use of living organisms or their enzymes to catalyze chemical reactions to carry out complex transformations under mild conditions. Through enzyme design modifications can be made on proteins/enzymes for specific targets, such as fine chemicals, pharmaceuticals or biofuels.
Biomolecules and biomaterials
Biomolecules such as carbohydrates, lipids, proteins and nucleic acids are large organic compounds present in living organisms that are involved in various biological processes. Biomaterials such as melanin are typically derived from biomolecules through e.g. oxidation reactions. Thanks to their versatility they can inspire the design of new biocompatible materials.
Chemical bonding
Chemical bonding analyses describe the interactions between different molecules and/or fragments, to differentiate between em covalent and non-covalent weak interactions. Typical schemes used are the energy decomposition analysis, quantum-theory of atoms in molecules or fuzzy atoms.
Computational chemistry
Computational chemistry uses computer simulations and mathematical models to study and understand the behavior of (bio)chemical systems. Techniques used range from simple classical force fields to highly accurate quantum-chemistry calculations such as the gold standard CCSD(T) with large basis sets.
Confined space
The confined space in chemistry refers to cavities inside enzymes, supramolecular or nanocages, with limitations in free movement for the encapsulated species. This can lead to enhanced catalytic efficiency, (regio)selective activation of substrates, or size-specific encapsulation of guests inside the cavity.
Cross-coupling reactions
Cross-coupling reactions involve the formation of new carbon-carbon bonds between two previously unconnected fragments. They are typically carried out using transition-metal catalysts, which allow for the construction of complex molecules in a highly efficient and selective manner.
Cycloaddition
Cycloaddition reactions involve the formation of new ring structures with diverse ring sizes by the formation of multiple new bonds based on two or more unsaturated chemical species. They are widely used in organic synthesis for natural products, pharmaceuticals and materials.
Electron and energy transfer
Electron and energy transfer are fundamental processes in chemistry that involve the transfer of electrons or energy between two species. These processes are important for biological systems, photovoltaic cells, and catalytic reactions.
Enzyme design
In enzyme design their structures are modified through mutations of amino acid residues for the creation of new enzymes with desired properties, such as icreased stability, efficiency or (regio)selectivity. Typically this involves computational methods such as molecular dynamics and requires experimental validation.
Excited states
Excited states in chemistry refer to states of a system that are higher in energy than the ground state, e.g. through absorption of photons. They play a critical role in chemical/physical processes such as fluorescence, phosphorescence, photocatalysis and photochemistry.
High-valent metal complexes
In high-valent metal complexes the metal ion has a formal oxidation state that is greater than its typical oxidation state in the metal’s elemental form. They typically are obtained from, and play a major role in, oxidation reactions, such as hydrogen-atom transfer or oxygen-atom transfer reactions.
Homogeneous catalysis
Homogeneous catalysis takes place when both catalyst and reactants are dissolved in a solvent, in which the reaction takes place. The catalyst is typically based on (transition-)metal complexes and reaction progress is usually followed by spectroscopy.
Joint Exp-Comp
Integration of computational and experimental techniques in joint chemical studies can provide experimental validation of computational predictions (predictive chemistry) and/or computational insights for the interpretation of experimental data.
Machine learning
The goal of machine learning in chemistry is to develop algorithms and models that can automatically learn patterns in chemical data, make predictions about properties and behavior, and identify novel relationships and insights. Large datasets are typically needed for training the ML algorithms.
Method development
Method development in theoretical chemistry refers to the creation and improvement of models and algorithms for the calculation of physical and chemical properties of molecules and materials, analysis of (bio)chemical bonding patterns and/or research tools.
Molecular Dynamics simulations
Molecular dynamics simulations model the movements of atoms in (bio)chemical systems over time by solving the classical equations of motion. Different energy expressions can be used ranging from quantum-chemistry for smaller systems to force fields for biomolecules.
Molecular similarity
Molecular similarity is a concept used in the field of computational chemistry and drug design to evaluate the structural and functional similarity of molecules, and to predict the activity or pharmacological properties of new compounds.
Nanocages
Nanocages are nanostructures that have a well-defined internal cavity and an outer shell that is often constructed through self-assembly. They are designed for specific properties, such as size, shape, or chemical composition, for catalysis, storage, fullerene capture within the confined space of the cage.
Nanomaterials
Large structures such as nanotubes (1D), graphene (2D), or fullerenes (3D) are nanoscale materials composed of carbon atoms (or similar elements) and their derivatives. These materials have unique mechanical, electronic, and thermal properties, and play a role in e.g. photovoltaic materials.
Non-covalent interactions
Non-covalent interactions between molecules or molecular fragments are held together by forces other than covalent bonds, and play a crucial role in the stability, structure, and function of (bio)molecular and supramolecular systems. Nowadays they can be visualized rapidly using tools like NCI-plot.
Nonlinear optical properties
Nonlinear optical properties (NLOPs) of materials change in response to an applied field, and are proportional to the square or higher power of the field strength. New approaches to compute electronic/vibrational contributions to (non-)resonant NLOPs can be developed for the design of molecules with very high NLOPs.
Organometallics
Organometallics deals with compounds that contain a bond between a metal and a carbon atom, which as a result has specific properties and reactivity. The compounds involved are typically used homogeneous catalysis, asymmetric catalysis, and materials.
Oxidation reactions
Oxidation reactions involve the transfer of electrons from one system to another, with one of these being reduced, and the other oxidized. They often are based on addition of oxygen species or removal of hydrogen, leading to formation of compound with a higher oxidation state.
Photovoltaic materials
Photovoltaic materials are key components of photovoltaic devices such as solar cells to generate renewable energy from sunlight. Several types of materials exist with (dis)advantages associated to them, and hence new materials are being developed to improve efficiency and reduce costs.
Predictive Chemistry
Predictive chemistry uses computational chemistry to predict reaction mechanisms and properties of (bio)chemical systems, and how these change by making modifications in these systems. The alternatives in these predictions can then be tested using experimental chemistry, through synthesis and/or spectroscopy.
Reaction mechanisms
Reaction mechanisms describe the steps that lead from reactants to products, passing over barriers and often showing intermediate stable structures. Detailed information of the latter might be obtained by spectroscopy, and be complemented by computational chemistry to describe the transition-state structures and how the stationary points change when (parts of) molecules are modified.
Real-space analysis
Real-space analysis focuses on the spatial distribution of electronic properties within a compound or material. It is often based on the 3D distribution of the charge density, and often involves atoms-in-molecules (QTAIM) or fuzzy atoms approaches.
Regioselective functionalization
Selectively modifying specific regions of a molecule within the synthesis of compounds allows to obtain highly tailored pharmaceuticals, materials or fine chemicals. It can be achieved through directing groups, or within confined spaces in enzymes or supramolecular systems.
Spectroscopy
Spectroscopy is a powerful analytical tool that allows the determination of chemical and physical properties of materials by analyzing the spectrum of light they emit, absorb, or scatter. Typically used techniques are NMR, UV-Vis, IR, resonance Raman, Mössbauer and mass spectrometry.
Spin states
Spin states occur normally when the d-shell of transition-metal atoms is not fully occupied, which can lead to low, intermediate and high spin states. These often exhibit different physical properties, leading to differences in spectroscopy and reactivity.
Supramolecular chemistry
Supramolecular chemistry aims at the design, synthesis and characterization of complex structures that are formed through self-assembly of smaller building blocks. These structures are typically held together by non-covalent interactions, and often feature cavities where chemistry can take place in a confined space.
Sustainable catalysis
Sustainable catalysis focuses on the development and application of environmentally friendly and economically viable processes. Often this is achieved by basing the catalysts on earth-abundant and non-toxic metals, and making them reusable or biodegradable.