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Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 11/2018, Volume 115, Issue 45, pp. E10521 - E10530
This report critically evaluates the mechanism by which nitrogenase cleaves the N≡N triple bond. It assesses the thermodynamic driving force provided by the... 
DFT | Computation | Nitrogenase | Mechanism | Biological Sciences | Physical Sciences | PNAS Plus | mechanism | nitrogenase | computation
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 11/2018, Volume 115, Issue 45, p. E10521
Recent spectroscopic, kinetic, photophysical, and thermodynamic measurements show activation of nitrogenase for N2 → 2NH3 reduction involves the reductive... 
Sulfide | Enzymes | Water chemistry | Iron | Hydrides | Nitrogen | Electrostatic properties | Intermediates | Complexity | Structural models | Thermodynamics | Reduction | Computation | Nitrogenase | Computer applications | Nitrogen fixation | Density functional theory | Catalysis
Journal Article
Proceedings of the National Academy of Sciences of the United States, ISSN 0027-8424, 11/2018, Volume 115, Issue 45, p. E10521
nitrogenase | mechanism | DFT | computation 
Nitrogen compounds | Oxidation-reduction reaction | Chemical properties | Observations
Journal Article
Proceedings of the National Academy of Sciences, ISSN 0027-8424, 11/2018, Volume 115, Issue 45, pp. E10521 - E10530
Recent spectroscopic, kinetic, photophysical, and thermodynamic measurements show activation of nitrogenase for N2→ 2NH3reduction involves the reductive... 
Journal Article
Nature Materials, ISSN 1476-1122, 01/2007, Volume 6, Issue 1, pp. 39 - 43
Success in designing and tailoring solid-state reactions depends on the knowledge of the mechanisms regulating the reactivity at the microscopic level. In... 
STATE ORGANIC-CHEMISTRY | PHYSICS, CONDENSED MATTER | PHASE | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | REACTIVITY | CHEMISTRY, PHYSICAL | INFRARED-SPECTROSCOPY | COMPRESSION | STRESS | LATTICE | SOLID-STATE | Hydrocarbons | Materials science | Pressure
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 05/2012, Volume 18, Issue 21, pp. 6493 - 6506
We present the results of a comprehensive theoretical investigation of the role of pendant amine ligands in the oxidation of H2 and formation of H2 by... 
amines | reaction mechanisms | density functional calculations | nickel | hydrogen | homogeneous catalysis | OXIDATION | THERMOCHEMISTRY | FRUSTRATED LEWIS PAIRS | CHEMISTRY, MULTIDISCIPLINARY | ELECTROCATALYSTS | H-2 PRODUCTION | COUPLED ELECTRON-TRANSFER | DENSITY-FUNCTIONAL THEORY | BOND | FREE-ENERGY | WATER | Catalysis | Amines | Catalysts | Protonation | Jewelry | Oxidation | Nickel | Lead (metal)
Journal Article
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, ISSN 0027-8424, 11/2018, Volume 115, Issue 45, pp. E10521 - E10530
Journal Article
Science, ISSN 0036-8075, 05/2016, Volume 352, Issue 6288, pp. 953 - 958
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 02/2017, Volume 56, Issue 4, pp. 2233 - 2240
N2 reduction by nitrogenase involves the accumulation of four reducing equivalents at the active site FeMo-cofactor to form a state with two [Fe–H–Fe] bridging... 
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 8, pp. 2916 - 2919
Journal Article
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2019, Volume 141, Issue 30, pp. 11984 - 11996
Journal Article
PLoS Computational Biology, ISSN 1553-734X, 05/2010, Volume 6, Issue 5, pp. 1 - 11
Journal Article
Chemical science, ISSN 2041-6520, 02/2019, Volume 10, Issue 5, pp. 1410 - 1418
Counterions can play an active role in chemical reactivity, modulating reaction pathways, energetics and selectivity. We investigated the tautomeric... 
Journal Article
Chemical Science, ISSN 2041-6520, 2019, Volume 10, Issue 5, pp. 1410 - 1418
Counterions can play an active role in chemical reactivity, modulating reaction pathways, energetics and selectivity. We investigated the tautomeric... 
hydrogen bonding | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2016, Volume 113, Issue 40, pp. E5783 - E5791
Journal Article