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Energy and Environmental Science, ISSN 1754-5692, 08/2016, Volume 9, Issue 8, pp. 2545 - 2549
Density functional theory investigations of M3C2 transition metal carbides from the d2, d3, and d4 series suggest promising N2 capture behaviour, displaying... 
Chemisorption | Ammonia | Transition metals | Carbon dioxide | Density functional theory | Activation | Conversion | Carbides
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2015, Volume 142, Issue 3
Journal Article
ISSN 1477-9226, 9/2019, Volume 48, Issue 37, pp. 14122 - 14127
The proposed reaction mechanism for the unprecedented direct transformation of primary alcohols into alkenes catalysed by Mn( i )-PNP complexes consists of two... 
Journal Article
Energy & environmental science, ISSN 1754-5706, 2017, Volume 10, Issue 12, pp. 2516 - 2520
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 09/2014, Volume 16, Issue 35, pp. 18974 - 18981
The potential energy surfaces (PES) for the SO3:H2CO and (SO3)2:H2CO complexes were thoroughly examined at the MP2/aug-cc-pVDZ computational level.... 
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2018, Volume 57, Issue 41, pp. 13439 - 13443
The first base‐metal‐catalysed hydrogenation of CO2‐derived carbonates to alcohols is presented. The reaction proceeds under mild conditions in the presence of... 
methanol | carbon dioxide | reduction | carbonates | manganese | CARBOXYLIC-ACID ESTERS | DIOXIDE | IRON CATALYST | RUTHENIUM | HOMOGENEOUS COBALT CATALYST | CHEMISTRY, MULTIDISCIPLINARY | CO2 CAPTURE | ALCOHOLS | PINCER COMPLEXES | CYCLIC CARBONATES | EFFICIENT | Glycols | Catalysis | Hydrogenation | Polycarbonates | Methanol | Metals | Carbon dioxide | Catalytic converters | Alcohols | Computer applications | Ligands | Carbonates | Diols | Manganese
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 9, pp. 6735 - 6743
The interaction between the active site and the surrounding protein environment plays a fundamental role in the hydrogen evolution reaction (HER) in [NiFe]... 
Proteins | Gibbs free energy | Iron compounds | Hydrogen bonds | Intermetallic compounds | Hydrogen evolution | Amino acids | Nickel compounds | Density functional theory | Catalysis | Hydrogen bonding | Free energy
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 09/2014, Volume 16, Issue 35, pp. 18974 - 18981
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2017, Volume 23, Issue 34, pp. 8275 - 8279
Based on the structure of the nitrogenase FeMo cofactor (FeMoco), it is reported that Fe deposited on MoS2 2D sheets exhibits high selectivity towards the... 
computer-aided design | N2 capture | MoS2 | NH3 electro-synthesis | N2 conversion | Ammonia | Computer-aided design | Chemisorption | Feasibility studies | Carbon dioxide | Direct power generation | Selectivity | Fixation | Molybdenum disulfide | Binding energy | Nitrogenase | Feasibility | Activation energy | Sheets
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 9, pp. 6735 - 6743
The interaction between the active site and the surrounding protein environment plays a fundamental role in the hydrogen evolution reaction (HER) in [NiFe]... 
Journal Article
ISSN 1463-9076, 2/2014, Volume 16, Issue 11, pp. 5142 - 5149
...PCCP PAPER Complexes containing CO 2 and SO 2 . Mixed dimers, trimers and tetramers† Cite this: Phys.Chem.Chem.Phys., 2014, 16,5 1 4 2 Luis Miguel Azofra ab... 
Journal Article
Chemical Physics, ISSN 0301-0104, 05/2015, Volume 453-454, pp. 1 - 6
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 27, pp. 18507 - 18514
Graphene-like carbon nitride (g-C3N4), a metal-free 2D material that is of interest as a CO2 reduction catalyst, is stabilised by corrugation in order to... 
TRANSITION | OXIDATION | FACILE SYNTHESIS | REDUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HYDROGEN-PRODUCTION | TOTAL-ENERGY CALCULATIONS | POWDER | PHOTOCATALYST | COMPOSITE | WATER
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 11/2018, Volume 57, Issue 48, pp. 15812 - 15816
Very stable in operando and low‐loaded atomic molybdenum on solid‐support materials have been prepared and tested to be catalytically active for N2‐into‐NH3... 
NH3 synthesis | N2 fixation | heterogeneous catalysis | in silico design | molybdenum | synthesis | fixation | in silico design | Heterogeneous catalysis | Ammonia | Hydrogenation | Molybdenum | Atmospheric models | Genetically modified organisms | Cesium | Catalysis | Reaction mechanisms | Chemical synthesis | Silica | Cobalt | Silicon dioxide
Journal Article
ISSN 1463-9076, 2/2018, Volume 2, Issue 9, pp. 6735 - 6743
... -producing [NiFe] hydrogenases† Siyao Qiu, a Luis Miguel Azofra, ab Douglas R. MacFarlane * ab and Chenghua Sun * c The interaction between the active site... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2014, Volume 118, Issue 21, pp. 3835 - 3845
The SO2 molecule is paired with a number of carbonyl-containing molecules, and the properties of the resulting complexes are calculated by high-level ab initio... 
PNICOGEN BONDS | NONBONDED INTERACTIONS | D-RIBOSE | WEAK-INTERACTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIGMA-HOLES | GAUSSIAN-BASIS SETS | HALOGEN BOND | THEORETICAL INVESTIGATIONS | HYDROGEN-BONDS | CONFORMATIONAL PREFERENCE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2015, Volume 119, Issue 3, pp. 535 - 541
Journal Article