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The Journal of Chemical Physics, ISSN 0021-9606, 10/2018, Volume 149, Issue 16, p. 164710
We present an extended metal-coordinated structure obtained by deposition of trimesic acid (TMA) onto the Ag(111) surface under ultra-high vacuum conditions... 
Silver | Trimesic acid | Hydrogen storage | Annealing | Mathematical analysis | Dehydrogenation | Density functional theory | Metal clusters | Heat of formation | Hydrogen bonding | High vacuum | Free energy
Journal Article
ChemSusChem, ISSN 1864-5631, 12/2019, Volume 12, Issue 23, pp. 5133 - 5141
Metal and nitrogen codoped carbons (M−N/Cs) have emerged as promising alternatives to platinum‐based catalysts for the oxygen reduction reaction (ORR). DFT... 
fuel cells | density functional calculations | heterogeneous catalysts | electrochemistry | transition metals | Chemical reduction | Reduction (electrolytic) | Anions | Impurities | Adsorption | Catalysts | Platinum | Adsorbates | Electrolytes | Iron | Nitrogen | Manganese | Index Medicus
Journal Article
Journal Article
Scientific Reports, ISSN 2045-2322, 03/2016, Volume 6, Issue 1, p. 23676
Metal-organic frameworks (MOFs) containing d0 metals such as NH2-MIL-125(Ti), NH2-UiO-66(Zr) and NH2-UiO-66(Hf) are among the most studied MOFs for... 
Absorption spectroscopy | Thermodynamics | Spectroscopy | Quantum chemistry | Photocatalysis | Metals | Ligands
Journal Article
ChemSusChem, ISSN 1864-5631, 12/2019, Volume 12, Issue 23, pp. 5133 - 5141
Metal and nitrogen codoped carbons (M-N/Cs) have emerged as promising alternatives to platinum-based catalysts for the oxygen reduction reaction (ORR). DFT... 
Journal Article
Journal of Materials Chemistry A, ISSN 2050-7488, 2018, Volume 6, Issue 18, pp. 8507 - 8513
Vacancy lattice sites in the metal-organic framework UiO-66 are known to have a profound effect on the material properties. Here we use density functional... 
MODULATED SYNTHESIS | ENERGY & FUELS | STABILITY | BEHAVIOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | EXPLORATION | CHEMISTRY, PHYSICAL | LINKER DEFECTS | ADSORPTION | Crystal defects | Electronic structure | Point defects | Energy levels | Compensation | Metals | Lattice sites | Density functional theory | Metal clusters | Lattice vacancies
Journal Article
Nature Communications, ISSN 2041-1723, 2014, Volume 5, Issue 1, p. 5803
Proteins fold into three-dimensional structures, which determine their diverse functions. The conformation of the backbone of each structure is locally at each... 
MULTIDISCIPLINARY SCIENCES | SECONDARY STRUCTURE | PREDICTION | Protein Structure, Tertiary | Quantum Theory | Hydrogen Bonding | Protein Structure, Secondary | Databases, Protein | Models, Molecular | Terminology as Topic | Proteins - chemistry | Rotation
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2017, Volume 121, Issue 1, pp. 421 - 429
Hybrid organic–inorganic materials are mechanically soft, leading to large thermoelastic effects which can affect properties such as electronic structure and... 
ORDER | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHASE-TRANSITION | HIGH-TEMPERATURE | CHEMISTRY, PHYSICAL | STATE | NANOSCIENCE & NANOTECHNOLOGY | FERROELECTRICITY
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 34, pp. 22284 - 22295
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 02/2019, Volume 21, Issue 8, pp. 4200 - 4208
We report the high-pressure properties of two heterometallic perovskite-type metal-organic frameworks (MOFs) templated by dimethylammonium (NH2(CH3)(2),... 
CHEMISTRY, PHYSICAL | ORDER-DISORDER TRANSITION | METAL-ORGANIC FRAMEWORKS | LUMINESCENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Cell Reports, ISSN 2211-1247, 11/2017, Volume 21, Issue 6, pp. 1452 - 1460
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 10/2018, Volume 149, Issue 16, p. 164710
We present an extended metal-coordinated structure obtained by deposition of trimesic acid (TMA) onto the Ag(111) surface under ultra-high vacuum conditions... 
TRIMESIC ACID | DEHYDROGENATION | CU SURFACE | SUPRAMOLECULAR ASSEMBLIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SCANNING-TUNNELING-MICROSCOPY | METAL | HYBRID CHAINS | DENSITY-FUNCTIONAL THEORY | ARRAYS
Journal Article
Chemical Society reviews, ISSN 0306-0012, 11/2016, Volume 45, Issue 22, pp. 6138 - 6146
The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new... 
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 11/2016, Volume 45, Issue 22, pp. 6138 - 6146
The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new... 
POTENTIALS | CHEMISTRY, MULTIDISCIPLINARY | STRUCTURE PREDICTION | PRINCIPLES | Solar cells | Design engineering | Computer simulation | Photovoltaic cells | Computation | Searching | Thermal conductivity | Thermoelectricity
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2017, Volume 121, Issue 40, pp. 22010 - 22014
The crystallography of mechanically soft materials such as hybrid organic–inorganic compounds often reveals large thermal displacement factors and partially... 
TEMPERATURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | EXPANSION | DYNAMICS | DISORDER | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 12/2017, Volume 8, Issue 24, pp. 6154 - 6159
Hybrid organic–inorganic perovskites represent a special class of metal–organic framework where a molecular cation is encased in an anionic cage. The... 
MOLECULAR-DYNAMICS | THERMAL-EXPANSION | BEHAVIOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | DIELECTRIC ANOMALIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NMR CRYSTALLOGRAPHY | NANOSCIENCE & NANOTECHNOLOGY | MOTION | METAL-ORGANIC FRAMEWORKS | TEMPERATURE | PHASE-TRANSITION | DISORDER | Letter
Journal Article
ISSN 0306-0012, 11/2016, Volume 45, Issue 22, pp. 6138 - 6146
The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new... 
Journal Article
Journal of Materials Chemistry. a, ISSN 2050-7488, 5/2018, Volume 6, Issue 18, pp. 8507 - 8513
The energetics and electronic structure of defects in the metal–organic framework UiO-66 is investigated using density functional theory. Vacancy lattice sites... 
Chemistry
Journal Article
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