A Molecular-Level Mechanism of the Biological N2 Fixation

2019 ◽  
Author(s):  
Vanessa Jane Bukas ◽  
Jens Kehlet Nørskov
Keyword(s):  
Electronic Structure ◽  
N2 Fixation ◽  
Molecular Level ◽  
Electronic Structure Calculations ◽  
Atmospheric Nitrogen ◽  
Biological Fixation ◽  
Biological N2 Fixation ◽  
Electrochemical Processes ◽  
Structure Calculations ◽  
Insight Into

We present a detailed molecular-level mechanism for the biological fixation of atmospheric nitrogen into ammonia. The mechanism is based on a series of electronic structure calculations and provides insight into the key question of what it is that the enzyme does to enable selective N<sub>2</sub> reduction that cannot be mimicked by simple electrochemical processes.

A Molecular-Level Mechanism of the Biological N2 Fixation

2019 ◽  
Author(s):  
Vanessa Jane Bukas ◽  
Jens Kehlet Nørskov
Keyword(s):  
Electronic Structure ◽  
N2 Fixation ◽  
Molecular Level ◽  
Electronic Structure Calculations ◽  
Atmospheric Nitrogen ◽  
Biological Fixation ◽  
Biological N2 Fixation ◽  
Electrochemical Processes ◽  
Structure Calculations ◽  
Insight Into

We present a detailed molecular-level mechanism for the biological fixation of atmospheric nitrogen into ammonia. The mechanism is based on a series of electronic structure calculations and provides insight into the key question of what it is that the enzyme does to enable selective N<sub>2</sub> reduction that cannot be mimicked by simple electrochemical processes.

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

Giant contribution of the ligand states to the magnetic properties of the Cr2Ge2Te6 monolayer

2019 ◽  
Vol 21 (18) ◽  
pp. 9597-9604 ◽  
Author(s):  
Kangying Wang ◽  
Sergey Nikolaev ◽  
Wei Ren ◽  
Igor Solovyev
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Molecular Level ◽  
Ferromagnetic Material ◽  
Electronic Structure Calculations ◽  
Two Dimensional ◽  
Structure Calculations

The magnetic properties of Cr2Ge2Te6, an important two-dimensional ferromagnetic material, are investigated at the molecular level by constructing and solving realistic models extracted from first-principles electronic structure calculations.

scholarly journals Magnetism of NaFePO4 and related polyanionic compounds

2018 ◽  
Vol 20 (19) ◽  
pp. 13497-13507 ◽  
Author(s):  
Oier Arcelus ◽  
Sergey Nikolaev ◽  
Javier Carrasco ◽  
Igor Solovyev
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Cathode Material ◽  
First Principles ◽  
Molecular Level ◽  
Electronic Structure Calculations ◽  
Realistic Model ◽  
Model Hamiltonian ◽  
Structure Calculations

The magnetic properties of NaFePO4, an important cathode material for Na-ion batteries, are investigated at the molecular level, by constructing and solving realistic model Hamiltonian, extracted from first-principles electronic structure calculations.

scholarly journals X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte

2014 ◽  
Vol 16 (43) ◽  
pp. 23568-23575 ◽  
Author(s):  
Jacob W. Smith ◽  
Royce K. Lam ◽  
Alex T. Sheardy ◽  
Orion Shih ◽  
Anthony M. Rizzuto ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Propylene Carbonate ◽  
First Principles ◽  
Lithium Ion ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Battery Electrolyte ◽  
X Ray Absorption ◽  
Structure Calculations ◽  
Insight Into

X-ray absorption spectra, interpreted using first-principles electronic structure calculations, provide insight into the solvation of the lithium ion in propylene carbonate.

scholarly journals Synthesis of mixed hypermetallic oxide BaOCa+ from laser-cooled reagents in an atom-ion hybrid trap

Science ◽  
2017 ◽  
Vol 357 (6358) ◽  
pp. 1370-1375 ◽  
Author(s):  
Prateek Puri ◽  
Michael Mills ◽  
Christian Schneider ◽  
Ionel Simbotin ◽  
John A. Montgomery ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
Reaction Kinetics ◽  
Long Range ◽  
Alkaline Earth ◽  
Collision Energy ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations ◽  
Insight Into

Hypermetallic alkaline earth (M) oxides of formula MOM have been studied under plasma conditions that preclude insight into their formation mechanism. We present here the application of emerging techniques in ultracold physics to the synthesis of a mixed hypermetallic oxide, BaOCa+. These methods, augmented by high-level electronic structure calculations, permit detailed investigation of the bonding and structure as well as the mechanism of its formation via the barrierless reaction of Ca (3PJ) with BaOCH3+. Further investigations of the reaction kinetics as a function of collision energy over the range 0.005 kelvin (K) to 30 K and of individual Ca fine-structure levels compare favorably with calculations based on long-range capture theory.

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

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