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Section Board for 'Molecular Structure' (36)
Please see the section webpage for more information on this section.
Pacific Northwest National Laboratory, School of Engineering & School of Physical Sciences, University of Liverpool, Liverpool L69 3GQ, UK
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
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
Topical Collection in
Energies: Advanced Energy Materials and Research
Special Issue in Molecules: Imaging Chemical Dynamics by Liquid Cell (Scanning) Transmission Electron Microscopy
Special Issue in Molecules: Imaging Chemical Dynamics by Liquid Cell (Scanning) Transmission Electron Microscopy
Department of Physical and Analytical Chemistry, Faculty of Chemistry, University Oviedo, C/ Julián Claveria, 8, 33006-Oviedo (Asturias), Spain
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: 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
Molecular Simulations Laboratory, EHS/Toxicology, University of Michigan, 1415 Washington Heights, Ann Arbor, MI 48109-2029, USA
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: 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
Department of Chemistry, University of Georgia, Athens, GA 30602-2556, USA
Interests: X-ray crystallography; structure analysis for inorganic, organic and organometallic chemistry
Interests: X-ray crystallography; structure analysis for inorganic, organic and organometallic chemistry
Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS, 8 Arbuzov str., Kazan 420088, Russia
Interests: solution state structure; DNMR; GIAO DFT; metal complexes; coordination; non-covalent interactions; absolute stereochemistry; tautomerism
Interests: solution state structure; DNMR; GIAO DFT; metal complexes; coordination; non-covalent interactions; absolute stereochemistry; tautomerism
1. Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, University of Salento, 73100 Lecce, Italy
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
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
Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA
Interests: supramolecular chemistry; crystal engineering; noncovalent bonding; solid-state reactions; photochemistry
Interests: supramolecular chemistry; crystal engineering; noncovalent bonding; solid-state reactions; photochemistry
Department of Chemistry, Wright State University, Dayton, OH 45435, USA
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: applied quantum chemistry; chemical properties; spectroscopy; molecular structure-property relations; computational chemistry; energy transfer; complex systems, agent based (cellular automata) models of complex systems
Department of Chemistry, Clemson University, Clemson, SC, USA
Interests: Halogen bonding; crystal chemistry
Interests: Halogen bonding; crystal chemistry
Institute of Physical and Theoretical Chemistry, University of Bonn, Bonn, Germany
Interests: EPR; pulsed dipolar spectroscopy; oligonucleotides; proteins; spinlabels
Special Issues, Collections and Topics in MDPI journals
Interests: EPR; pulsed dipolar spectroscopy; oligonucleotides; proteins; spinlabels
Special Issues, Collections and Topics in MDPI journals
Special Issue in
Molecules: Trityl Radicals: Synthesis, Properties and Applications
Special Issue in Molecules: Magnetic Resonance Spectroscopy
Special Issue in Molecules: Magnetic Resonance Spectroscopy
Optics Deparment, Faculty of Physics, Universidad Complutense de Madrid, Plaza de Ciencias 1, 28040 Madrid, Spain
Interests: cryo-electron microscopy; image processing; machine learning; sttructural biology; optics; interferometry
Special Issues, Collections and Topics in MDPI journals
Interests: cryo-electron microscopy; image processing; machine learning; sttructural biology; optics; interferometry
Special Issues, Collections and Topics in MDPI journals
Université Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Mol\'ecules, F-59000 Lille, France
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: 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)
Department of Industrial Engineering, University of Florence, via S. Marta 3, 50139 Florence, Italy
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: 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
Istituto di Scienze e Tecnologie Chimiche “Giulio Natta” del CNR (SCITEC-CNR), Rome, Italy
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: 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
Laboratory of Biomolecular Interactions and Transport, Institute of Molecular Biology and Biotechnology, Faculty of Biology, Adam Mickiewicz University and the International Institute of Molecular and Cell Biology in Warsaw, Warsaw, Poland
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: 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
CICECO-Aveiro Institute of Materials, Department of Physics, University of Aveiro, 3810-193 Aveiro, Portugal
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
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
Molecules: Molecules for Logic
Special Issue in Applied Sciences: Thermometry Based on Lanthanide Ions
Special Issue in Applied Sciences: Thermometry Based on Lanthanide Ions
University of Naples Federico II, Department of Chemical Sciences, ViaCintia, I-80126 Naples, Italy
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: 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
Special Issue in
Crystals: Polar and Centrosymmetric Packings in Molecular Crystals
School of Chemistry, University of Nottingham, Nottingham, UK
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: 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
Special Issue in
Crystals: Feature Papers in Organic Crystalline Materials
Department of Chemistry, University of Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy
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: 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
Dipartimento di Chimica, Universita degli Studi di Torino, Torino, Italy
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: crystalline molecular materials; crystal engineering; structural characterization; solution and solid-state NMR spectroscopy; weak interactions, hydrogen bond; supramolecular chemistry; crystal forms; polymorphism; co-crystals
Faculty of Pharmacy, University of Szeged, Budapest, Hungary
Interests: ligand-based drug disovery and virtual screening; library design; similarity-based focused library selection and in silico target identification
Interests: ligand-based drug disovery and virtual screening; library design; similarity-based focused library selection and in silico target identification
Faculty of Pharmacy, Medical University of Sofia, Sofia, Bulgaria
Interests: drug design; QSAR; molecular docking; molecular dynamics; proteochemometrics
Special Issues, Collections and Topics in MDPI journals
Interests: drug design; QSAR; molecular docking; molecular dynamics; proteochemometrics
Special Issues, Collections and Topics in MDPI journals
Special Issue in
Molecules: Drug Design: Science and Practice
Division of Atomic and Molecular Sciences, Hefei National Laboratory For Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China Hefei, Anhui 230026, China
Interests: precision measurement; spectra
Interests: precision measurement; spectra
Anatomy and Cell Biology, McGill University, Montreal, QC, Canada
Interests: cryo-EM; cilia; cytoskeleton; motor proteins
Special Issues, Collections and Topics in MDPI journals
Interests: cryo-EM; cilia; cytoskeleton; motor proteins
Special Issues, Collections and Topics in MDPI journals
Department of Chemistry, School of Science, Tokai University, Kanagawa, Japan
Interests: protein folding; peptide chemistry; organic chalcogen chemistry; computer simulation; weak atomic interactions
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
Special Issue in
Molecules: Oxidative Folding of Proteins and Peptides
Wlodzimierz Trzebiatowski Institute of Low Temperature and Structure Research of the Polish Academy of Sciences, Wroclaw, Poland
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: 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
Special Issue in
Molecules: The Advances of Metallophthalocyanines
Department of Chemistry and Chemical Engineering, Inha University 100 Inharo, Michuhol-gu, Inchon 22212, Korea
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: 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
Department of Chemistry, Texas A&M University, College Station, TX, USA
Interests: Infrared and Raman Spectroscopy; potential energy surfaces; laser induced fluorescence; electronic excited state; large-amplitude vibrations
Interests: Infrared and Raman Spectroscopy; potential energy surfaces; laser induced fluorescence; electronic excited state; large-amplitude vibrations
Department of Physics, Ecole Normale Supérieure Paris Saclay, Paris, France
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: molecular and supramolecular engineering for photonic applications; investigation of gold nanostructures for quadratic nonlinear optics; elaboration of waveguiding polymer devices for sensor applications
PLÉIADES beamline, Synchrotron SOLEIL, L'orme des Merisiers, Saint-Aubin-BP48, 91192 GIF-sur-YVETTE, CEDEX, France
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: 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
Institute of Industrial Science, University of Tokyo, 4-6-1, Komaba, Meguro-ku, Tokyo, Japan
Interests: supramolecular chemistry; molecular recognition chemistry; organic electronics
Interests: supramolecular chemistry; molecular recognition chemistry; organic electronics
Inserm, Université de Paris, Paris, France
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: bio/chemo-informatics; protein science; biophysical chemistry; electrostatics; force fields; medicinal chemistry; biostructural patholog; in silico drug desin; ADME-Tox prediction; low-molecular mod
Department of Pharmacy, University of Naples Federico II, Naples, Italy
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: 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
Texas A&M University, College Station, United States
Interests: molecular devices and systems using molecular potentials and molecular vibrations for processing and transport of information at nanometer scales.
Interests: molecular devices and systems using molecular potentials and molecular vibrations for processing and transport of information at nanometer scales.
Department of Chemistry, University of Iowa, Iowa City, IA 52245, USA
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: 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
Department of Mechanical Engineering, Department of Chemical Engineering, Biophysics Program, The University of Michigan, Ann Arbor, MI 48109-2125, USA
Interests: multiscale simulations of complex systems; nanoparticle growth and self-assembly; nanoparticle interactions with biomolecular systems; applied chemical kinetics; aerosols; chemical and physical proper
Interests: multiscale simulations of complex systems; nanoparticle growth and self-assembly; nanoparticle interactions with biomolecular systems; applied chemical kinetics; aerosols; chemical and physical proper
