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Unravelling an intricate network of interatomic interactions and their relations to different behaviors of chemical compounds is key to the successful design of new materials for both existing and novel applications, from medicine to innovative concepts of molecular electronics and spintronics. X-ray crystallography has proven to be very helpful in addressing many important chemical problems in modern materials science and biosciences. Intertwined with computational techniques, it provides insights into the nature of chemical bonding and the physicochemical properties (including optical, magnetic, electrical, mechanical, and others) of crystalline materials, otherwise accessible by experimental techniques that are not so readily available to chemists. In addition to the advanced approaches in charge density analysis made possible by X-ray diffraction, the information collected over the years through this technique (which is easily mined from huge databases) has tremendous use in the design of new materials for medicine, gas storage, and separation applications as well as for electronic devices. This Special Issue contains two reviews and five articles that cover very different aspects of ‘composition–structure’ and ‘structure–property’ relations identified by X-ray diffraction and complementary techniques (from conventional IR and Raman spectroscopies to cutting-edge quantum chemical calculations) and their use in crystal engineering and materials science.

Research & information: general --- organofluorine compounds --- polymorphism --- QTAIM --- NCI --- quantum chemical calculations --- lattice energy --- intermolecular interactions --- F...F interactions --- boron cages --- dihydrogen bonds --- hirshfeld surface --- cambridge structural database --- crystal structures --- knowledge-based analysis --- structure-property relations --- supramolecular chemistry --- chalcogen bond --- halogen bond --- triiodide anion --- Raman spectroscopy --- thermal analysis --- thiazolo[2,3-b][1,3]thiazinium salts --- RNA structural motifs --- base-base interactions --- classification of base arrangement --- RNA crystallographic structures --- chiral thiophosphorylated thioureas --- chirality control --- nickel(II) complexes --- X-ray single crystal diffraction --- X-ray crystallography --- in situ crystallization --- Hirshfeld surface analyzes --- lattice energies --- packing motifs --- polymorph stability

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Metal organic frameworks (MOFs) are a class of porous materials with a modular structure. This allows for very wide structural diversity and the possibility of synthesizing materials with tailored properties for advanced applications. Thus, MOF materials are the subject of intense research, with strong relevance to both science and technology. MOFs are formed by the assembly of two components: cluster or metal ion nodes, which are also called secondary building units (SBUs), and organic linkers between the SBUs, usually giving rise to crystalline structures with an open framework and significant porous texture development. The main aim of this Special Issue of Catalysts (ISSN 2073-4344) is to present the most relevant and recent insights in the field of the synthesis and characterization of MOFs and MOF-based materials for advanced applications, including adsorption, gas storage/capture, drug delivery, catalysis, photocatalysis, and/or chemical sensing.

Metal–organic framework --- Lewis acid --- fructose --- 5-hydroxymethyl furfural --- biomass --- Metal-organic frameworks (MOFs) --- photocatalysis --- carbon dioxide reduction --- renewable energy --- heterogeneous catalysis --- metal organic framework --- surface modification --- Zinc glutarate --- CO2 fixation --- polycarbonate --- Mn-MOF-74 --- modification --- water resistance --- NH3-SCR performance --- environmental pollution --- filter --- gas sorption --- sensor --- hydrogen storage --- electrospinning --- one-pot hydrothermal --- immobilizing recombinant --- His-hCA II --- Ni-BTC nanorods --- metal–organic frameworks --- polyoxometalates --- hybrid materials --- synthesis --- catalysis --- heterogeneous catalyst --- aerobic oxidation --- cyclohexene --- metal organic frameworks --- NH2-MIL-125(Ti) --- water stability --- purification --- layered coordination polymer --- oxidative desulfurization --- denitrogenation extraction --- hydrogen peroxide --- lanthanides --- MOF --- catalyst --- microreactor --- kinetic studies --- metal organic frame works --- CO2 adsorption --- pre combustion --- gas membrane separation --- metal halide perovskites --- metal-organic framework --- fuel cell --- oxygen reduction reaction (ORR) --- metal organic frameworks (MOFs) --- hydrothermal synthesis --- coordination polymers --- crystal structures --- metal-organic frameworks --- carboxylate ligands --- olefin paraffin separations --- propyne --- propylene --- adsorption isotherms --- dynamic breakthrough --- n/a --- Metal-organic framework

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This collection of articles focuses on different aspects of the study of organic conductors. Recent progress in both theoretical and experimental studies is covered in this Special Issue. Papers on a wide variety of studies are categorized into representative topics of chemistry and physics. Besides classical studies on the crystalline organic conductors, applied studies on semiconducting thin films and a number of new topics shared with inorganic materials are also discussed.

Technology: general issues --- Chemical engineering --- organic π-radical --- molecular conductor --- phthalocyanine --- three-dimensional network --- three-dimensional electronic system --- organic conductors --- bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) --- bis(ethylenediseleno)tetrathiafulvalene (BEST) --- bis(ethylenedithio)tetraselenafulvalene (BETS) --- electrical resistivity --- magnetic susceptibility --- X-ray analysis --- charge-ordered state --- quantum chemical calculations --- Madelung energy --- magnetic property --- reversible transformation --- spin ladder --- nodal line semimetal --- single-component molecular conductor --- conductivity --- DOS --- tight-binding model --- interacting electrons in one dimension --- electronic and lattice instabilities --- renormalization group method --- X-ray diffraction --- single crystal --- electron density --- molecular orbital --- single-component molecular conductors --- extended-TTF dithiolate ligands --- gold dithiolate complexes --- (BETS)2Fe1−xGaxCl4 --- π-d interaction --- NMR --- charge glass --- heat capacity --- electric current --- electric voltage --- Boson peak --- chirality --- tetrathiafulvalene --- crystal structures --- band structure calculations --- hydrogen bonding --- charge-transfer salts --- (TMTTF)2X --- deuteration --- anions --- charge transport --- tunnel junction --- MOCVD --- quantum well --- co-doping --- solar cells --- (TMTSF)8(I3)5 --- (TMTSF)5(I3)2 --- (TMTSF)4(I3)4·THF --- organic conductor --- crystal structure --- high pressure --- DFT --- MP2 --- organic superconductors --- Beechgard salts --- Maxwell-Garnett approximation --- high-Tc --- pressure effect --- Dirac electron system --- resistivity --- magnetoresistance --- synchrotron X-ray diffraction --- band calculation --- correlated electron materials --- layered organic conductor --- unconventional superconductivity --- vortex dynamics --- d-wave pairing symmetry --- superconducting gap structure --- magnetic field --- flux-flow resistivity --- charge-ordered insulator --- electric double layer transistor --- organic field-effect transistor --- π–d system --- Mott insulator --- strongly correlated electron system --- multiferroic --- dielectric --- photoconductor --- organic semiconductors --- molecular orbitals --- pyroelectricity --- temperature modulation --- molecular ferroelectrics --- radiative temperature control --- thermal diffusion model --- lithium niobate --- first-principles calculation --- density-functional theory --- charge ordering --- hybrid functional --- electronic structure --- nickel–dithiolene complex --- cycloalkane substituent --- crystalline organic charge-transfer complexes --- disordered systems --- overlap integrals --- extended Hückel approximation --- Dirac electrons --- zero-gap semiconductors --- merging of Dirac cones --- n/a --- π-d system --- nickel-dithiolene complex --- extended Hückel approximation

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This collection of articles focuses on different aspects of the study of organic conductors. Recent progress in both theoretical and experimental studies is covered in this Special Issue. Papers on a wide variety of studies are categorized into representative topics of chemistry and physics. Besides classical studies on the crystalline organic conductors, applied studies on semiconducting thin films and a number of new topics shared with inorganic materials are also discussed.

Technology: general issues --- Chemical engineering --- organic π-radical --- molecular conductor --- phthalocyanine --- three-dimensional network --- three-dimensional electronic system --- organic conductors --- bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) --- bis(ethylenediseleno)tetrathiafulvalene (BEST) --- bis(ethylenedithio)tetraselenafulvalene (BETS) --- electrical resistivity --- magnetic susceptibility --- X-ray analysis --- charge-ordered state --- quantum chemical calculations --- Madelung energy --- magnetic property --- reversible transformation --- spin ladder --- nodal line semimetal --- single-component molecular conductor --- conductivity --- DOS --- tight-binding model --- interacting electrons in one dimension --- electronic and lattice instabilities --- renormalization group method --- X-ray diffraction --- single crystal --- electron density --- molecular orbital --- single-component molecular conductors --- extended-TTF dithiolate ligands --- gold dithiolate complexes --- (BETS)2Fe1−xGaxCl4 --- π-d interaction --- NMR --- charge glass --- heat capacity --- electric current --- electric voltage --- Boson peak --- chirality --- tetrathiafulvalene --- crystal structures --- band structure calculations --- hydrogen bonding --- charge-transfer salts --- (TMTTF)2X --- deuteration --- anions --- charge transport --- tunnel junction --- MOCVD --- quantum well --- co-doping --- solar cells --- (TMTSF)8(I3)5 --- (TMTSF)5(I3)2 --- (TMTSF)4(I3)4·THF --- organic conductor --- crystal structure --- high pressure --- DFT --- MP2 --- organic superconductors --- Beechgard salts --- Maxwell-Garnett approximation --- high-Tc --- pressure effect --- Dirac electron system --- resistivity --- magnetoresistance --- synchrotron X-ray diffraction --- band calculation --- correlated electron materials --- layered organic conductor --- unconventional superconductivity --- vortex dynamics --- d-wave pairing symmetry --- superconducting gap structure --- magnetic field --- flux-flow resistivity --- charge-ordered insulator --- electric double layer transistor --- organic field-effect transistor --- π-d system --- Mott insulator --- strongly correlated electron system --- multiferroic --- dielectric --- photoconductor --- organic semiconductors --- molecular orbitals --- pyroelectricity --- temperature modulation --- molecular ferroelectrics --- radiative temperature control --- thermal diffusion model --- lithium niobate --- first-principles calculation --- density-functional theory --- charge ordering --- hybrid functional --- electronic structure --- nickel-dithiolene complex --- cycloalkane substituent --- crystalline organic charge-transfer complexes --- disordered systems --- overlap integrals --- extended Hückel approximation --- Dirac electrons --- zero-gap semiconductors --- merging of Dirac cones