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Section Board for 'Molecular Structure' (36)
Please see the section webpage for more information on this section.

Interests: atomic resolution and operando scanning transmission electron microscopy studies of energy storage materials and processes; multimodal characterization of new battery systems for a circular economy
Special Issues, Collections and Topics in MDPI journals
Special Issue in Molecules: Imaging Chemical Dynamics by Liquid Cell (Scanning) Transmission Electron Microscopy

Interests: chemical phisycs of materials; catalysis; adsorption; chemical computing; diffraction; synchrotron; neutrons; electron crystallography; crystal structure; sustainable processes
Special Issues, Collections and Topics in MDPI journals

Interests: computational/predictive toxicology (including molecular modeling; classical, sequential, inverse, ensemble, and covalent docking; molecular dynamics simulations; cheminformatics; pharmacophore/toxicophore mapping; QSAR; and pathway analysis); ligand–receptor interactions (active and allosteric sites); protein structure prediction (threading, homology modeling, and in silico mutagenesis); protein engineering; drug discovery and development; adverse side effects of drugs; biomarkers and biosensors; counterterrorism and chemical/biological defense; mechanisms of chemical inactivation of viruses; nanotechnology; exposure and risk assessment of single or multiple agents (mixtures); pathogenesis and mechanisms of neurodegenerative disease; organophosphorus compounds; serine hydrolases; mechanisms of oxidative stress and protein oxidation; plant analogs of mammalian proteins; heat and salt resistance in plants; insecticide resistance; boron chemistry and biology
Special Issues, Collections and Topics in MDPI journals

Interests: X-ray crystallography; structure analysis for inorganic, organic and organometallic chemistry
Interests: solution state structure; DNMR; GIAO DFT; metal complexes; coordination; non-covalent interactions; absolute stereochemistry; tautomerism

2. Center for Biomolecular Nanotechnologies, Italian Institute of Technology (IIT), Via Barsanti 14, 73010 Arnesano (Lecce), Italy
Interests: density functional theory; kinetic energy functionals; computational plasmonics; nanocrystals; hybrid interfaces
Interests: supramolecular chemistry; crystal engineering; noncovalent bonding; solid-state reactions; photochemistry
Interests: applied quantum chemistry; chemical properties; spectroscopy; molecular structure-property relations; computational chemistry; energy transfer; complex systems, agent based (cellular automata) models of complex systems
Interests: Halogen bonding; crystal chemistry

Interests: EPR; pulsed dipolar spectroscopy; oligonucleotides; proteins; spinlabels
Special Issues, Collections and Topics in MDPI journals
Special Issue in Molecules: Magnetic Resonance Spectroscopy

Interests: cryo-electron microscopy; image processing; machine learning; sttructural biology; optics; interferometry
Special Issues, Collections and Topics in MDPI journals

Interests: electronic structure of molecular systems containing heavy elements; relativistic quantum chemistry; fundamental aspects of the nature of intermolecular interactions, chemical bonding and core and valence excited states for systems ranging from molecules to embedded systems; NMR properties; intermolecular potentials (force-fields)

Interests: single crystal and microcrystalline powder X-ray diffraction; computational chemistry; molecular and crystal structures of organic compounds, API and metal complexes; structure-property relationships; supramolecular chemistry; phase transitions; polymorphism
Special Issues, Collections and Topics in MDPI journals

Interests: computational algorithms; electronic structure of molecular systems containing heavy elements; framework of the relativistic Dirac-Kohn-Sham method; fundamental aspects of the nature of intermolecular interactions, chemical bonding and excited states; original methods of analysis of the electron density; study the nature of the bond in different molecular systems ranging from interaction in clusters of heavy atoms, the bond in metal catalytic complexes, up to weak intermolecular interactions and hydrogen bonding
Interests: molecular dynamics simulations; molecular modeling; molecular docking; virtual screening; computer-aided drug design; protein structure-dynamics-function relationships; structural bioinformatics; effect of mutation; ligand transport; rational protein engineering; computational protein design
Special Issues, Collections and Topics in MDPI journals

Interests: luminescent materials based on trivalent lanthanide ions; luminescent materials as nanoscale thermal probes; luminescence thermometry; molecular logical gates
Special Issues, Collections and Topics in MDPI journals
Special Issue in Applied Sciences: Thermometry Based on Lanthanide Ions

Interests: advanced materials: synthesis of molecules and polymers for applications in the fields of liquid-crystals, organic electronics, optoelectronics and photovoltaics; crystal engineering: crystal structures driven by the formation of H bonds, acentric and polar crystals, polymorphism and topotactic transitions, mechanically responsive dynamic crystals, solid-state separation of tautomers
Special Issues, Collections and Topics in MDPI journals

Interests: supramolecular chemistry; crystal engineering; chemical nanoscience; molecular organisation from solid-state and solution-based self-assembly of nanoscale molecular architectures to success in surface molecular organisation
Special Issues, Collections and Topics in MDPI journals
Interests: chemical physics; theoretical chemistry; computational chemistry;molecular modeling; molecular dynamics and Monte Carlo simulations;quantum chemistry calculations; polarizable force fields; computer-aided drug design; statistical and nonequilibrium thermodynamics;computational spectroscopy

Interests: crystalline molecular materials; crystal engineering; structural characterization; solution and solid-state NMR spectroscopy; weak interactions, hydrogen bond; supramolecular chemistry; crystal forms; polymorphism; co-crystals

Interests: ligand-based drug disovery and virtual screening; library design; similarity-based focused library selection and in silico target identification

Interests: drug design; QSAR; molecular docking; molecular dynamics; proteochemometrics
Special Issues, Collections and Topics in MDPI journals

Interests: precision measurement; spectra
Interests: cryo-EM; cilia; cytoskeleton; motor proteins
Special Issues, Collections and Topics in MDPI journals

Interests: protein folding; peptide chemistry; organic chalcogen chemistry; computer simulation; weak atomic interactions
Special Issues, Collections and Topics in MDPI journals
Interests: metallophthalocyanines; metal-organic frameworks (MOF); hydrogen bonds; organic frameworks (OF); medicinal chemistry; crystallization; structural chemistry; crystallography; crystal engineering; synthesis; catalysis; theoretical chemistry; computational chemistry; coordination chemistry; inorganic biochemistry; bioinorganic chemistry
Special Issues, Collections and Topics in MDPI journals

Interests: computational chemistry on organic and organometallic reaction mechanism; high energy density materials design; computer-aided materials & drug design
Special Issues, Collections and Topics in MDPI journals

Interests: Infrared and Raman Spectroscopy; potential energy surfaces; laser induced fluorescence; electronic excited state; large-amplitude vibrations

Interests: molecular and supramolecular engineering for photonic applications; investigation of gold nanostructures for quadratic nonlinear optics; elaboration of waveguiding polymer devices for sensor applications

Interests: experimental physics of atoms and molecules; electron and photon interactions with gas-phase biomolecules and nanostructures; X-ray spectroscopy; electron optics, electron-trace simulations; electron transmission through nanocapillaries

Interests: supramolecular chemistry; molecular recognition chemistry; organic electronics

Interests: bio/chemo-informatics; protein science; biophysical chemistry; electrostatics; force fields; medicinal chemistry; biostructural patholog; in silico drug desin; ADME-Tox prediction; low-molecular mod

Interests: medicinal chemistry; anticancer drugs; development of nucleic acid-targeting small molecules; structural characterization of noncanonical nucleic acid structures; spectroscopy; metabolomics
Special Issues, Collections and Topics in MDPI journals
Interests: molecular devices and systems using molecular potentials and molecular vibrations for processing and transport of information at nanometer scales.

Interests: physical-chemical characterization of organic and inorganic crystalline solids at micro- and nano-dimensions; aerosols; nanomaterials; functional materials; atomic force microscopy; nanoindentation; molecular solids; metal-organic frameworks

Interests: multiscale simulations of complex systems; nanoparticle growth and self-assembly; nanoparticle interactions with biomolecular systems; applied chemical kinetics; aerosols; chemical and physical proper