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Journal of physical chemistry. C, ISSN 1932-7447, 01/2019, Volume 123, Issue 2, pp. 1370 - 1378
Glass compositions in the gallium-rich region of the ternary GaO3/2–GeO2–NaO1/2 vitreous system are studied as a function of the Na/Ga cationic ratio (ranging... 
RAMAN-SPECTRA | SPECTROSCOPY | CRYSTAL-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | SILICATE-GLASSES | NANOSCIENCE & NANOTECHNOLOGY | GA-71 | MAS NMR | Material chemistry | Chemical Sciences
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 09/2016, Volume 7, Issue 18, pp. 3641 - 3646
Recent studies of neutral gas-phase reactions characterized by barriers show that certain complex forming processes involving light atoms are enhanced by... 
RATE COEFFICIENTS | ATOMIC CARBON | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | 64 K | REACTION-RATES | TEMPERATURES | KINETICS | MASTER EQUATION | WATER
Journal Article
ChemSusChem, ISSN 1864-5631, 03/2017, Volume 10, Issue 6, pp. 1241 - 1248
Journal Article
Catalysis Science and Technology, ISSN 2044-4753, 5/2014, Volume 4, Issue 6, pp. 1585 - 1597
The cycloaddition of carbon dioxide onto propylene oxide catalysed by ammonium and guanidinium salts has been investigated using density functional theory... 
FUNCTIONALIZED IONIC LIQUID | EPOXIDES | CYCLOADDITION | MECHANISM | COUPLING REACTIONS | CYCLIC CARBONATE | CO2 | COMPLEXES | IN-SITU FTIR | CHEMISTRY, PHYSICAL | OXETANE | Propylene oxide | Anions | Catalysts | Carbon dioxide | Density functional theory | Cations | Catalysis | Ring opening
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 02/2010, Volume 114, Issue 7, pp. 3215 - 3224
The electronic structure at organic/organic interfaces plays a key role, among others, in defining the quantum efficiency of organics-based photovoltaic cells.... 
C: Electron Transport, Optical and Electronic Devices, Hard Matter | CHEMISTRY, PHYSICAL | ENERGY-LEVEL ALIGNMENT | NANOSCIENCE & NANOTECHNOLOGY | METAL | ORGANIC-ORGANIC INTERFACES | MATERIALS SCIENCE, MULTIDISCIPLINARY
Journal Article
ChemCatChem, ISSN 1867-3880, 03/2018, Volume 10, Issue 5, pp. 956 - 960
n‐Tetrabutylammonium organic salts were used for the first time as catalysts for the coupling of CO2 with 2‐methyl‐3‐butyn‐2‐ol to form an α‐methylene cyclic... 
ammonium salts | organocatalysis | carbon dioxide | kinetics | carbonates | TRANSFORMATION | ACTIVATION | CO2 CONVERSION | CHEMISTRY, PHYSICAL | ALCOHOLS | EPOXIDES | CHEMICAL FIXATION | CARBOXYLATIVE CYCLIZATION
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2014, Volume 136, Issue 7, pp. 2911 - 2920
The semiconducting and self-assembling properties of columnar discotic liquid crystals have stimulated intense research toward their application in organic... 
PHASES | TRANSPORT | ENERGY | EXCITON DIFFUSION LENGTH | DONOR/ACCEPTOR INTERFACE | ENERGETICS | NEW-GENERATION | MOLECULAR-DYNAMICS SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | MORPHOLOGY | ELECTRONIC-STRUCTURE | Electric charge and distribution | Measurement | Dissociation | Research | Liquid crystals | Physics | Chemical Physics
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 05/2011, Volume 115, Issue 18, pp. 5593 - 5603
Molecular dynamics (MD) simulations have been coupled to valence bond/Hartree−Fock (VB/HF) quantum-chemical calculations to evaluate the impact of diagonal and... 
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 02/2019, Volume 123, Issue 6, pp. 3758 - 3769
From a dual experimental–theoretical vibrational analysis, we propose a new rationalized structural description of Ge–S–I chalcogenides glasses at the... 
SYSTEM | CRYSTAL-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHALCOHALIDE GLASSES | LINE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHALCOGENIDE GLASSES | SPECTRA
Journal Article
ChemCatChem, ISSN 1867-3880, 2018, Volume 10, Issue 12, pp. 2584 - 2592
The synthesis of α‐alkylidene cyclic carbonates (αCCs) by the carboxylative coupling of CO2 with propargylic alcohols is receiving increasing interest but... 
organocatalysis | cations | structure–activity relationships | anions | cyclization | TRANSFORMATION | CONVERSION | CO2 | EFFICIENT SYNTHESIS | CHEMISTRY, PHYSICAL | EPOXIDES | structure-activity relationships | CHEMICAL FIXATION | CARBOXYLATIVE CYCLIZATION | IONIC LIQUIDS
Journal Article
ChemSusChem, ISSN 1864-5631, 2017, Volume 10, Issue 6, pp. 1241 - 1248
The metal-free coupling of a propargylic alcohol with CO catalysed by guanidine derivatives was investigated in detail through the combination of online... 
organocatalysis | carbon dioxide | bicyclic guanidine | DFT calculations | α-methylene carbonate | Propanols - chemistry | Carbon Dioxide - chemistry | Quantum Theory | Molecular Conformation | Models, Molecular | Alkynes - chemistry | Catalysis | Kinetics
Journal Article
Chemical science (Cambridge), ISSN 2041-6539, 2020, Volume 11, Issue 6, pp. 1478 - 1484
Allosteric switchable organic cages allow variability in cation recognition. Molecular cages and incorporating a 9,10-diphenylanthracene (DPA) chromophore were... 
HEMICARCERAND | THERMOLYSIS | LIGHT | BASIS-SETS | ANTHRACENE | INTERCONVERSION | RELEASE | ENDOPEROXIDES | BINDING | CHEMISTRY, MULTIDISCIPLINARY | ARCHITECTURES
Journal Article
Beilstein journal of organic chemistry, ISSN 1860-5397, 07/2020, Volume 16, pp. 1713 - 1721
The catalytic conversion of (ligno)cellulose is currently subject of intense research. Isosorbide is one of the interesting products that can be produced from... 
MESOPOROUS NIOBIUM PHOSPHATE | CARBON-SUPPORTED RUTHENIUM | DESIGN | HYDROGENATION | CONVERSION | ACIDS | CHEMISTRY, ORGANIC | catalysis | isosorbide | cellulose | GLUCOSE | lignocellulosic biomass | HETEROGENEOUS CATALYSTS | Sorbitol | Lignin | Temperature | Catalysts | Cellulose | Polyethylene terephthalate | Acidity | Glucose | Biomass | Hydrogenation | Lignocellulose | Stainless steel | Poisoning | Polymers
Journal Article
ChemSusChem, ISSN 1864-5631, 03/2017, Volume 10, Issue 6, pp. 1241 - 1248
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2013, Volume 556, pp. 151 - 157
A joint experimental and theoretical study is carried out to investigate the structural and absorption properties of the C212 organic dye adsorbed onto the TiO... 
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 12/2011, Volume 17, Issue 49, pp. 13904 - 13911
Tin‐free oximation, vinylation, and allylation of alkyl halides have been developed by using allylsilanes as di‐tin surrogates. Initiation of the radical... 
radical reactions | reaction mechanisms | silicon | radicals | allylation | B-ALKYLCATECHOLBORANES | HOMOLYTIC SUBSTITUTION | SULFONE PRECURSORS | ALKYNYLATION | CHEMISTRY, MULTIDISCIPLINARY | C-H BONDS | FREE-RADICAL ALLYLATION | RATE CONSTANTS | ALPHA-SCISSION | CARBON-CARBON | ACETYLENIC TRIFLONES
Journal Article