Structures of Alkali Metal Ion−Adenine Complexes and Hydrated Complexes by IRMPD Spectroscopy and Electronic Structure Calculations

2010 ◽  
Vol 114 (10) ◽  
pp. 3449-3456 ◽  
Author(s):  
Khadijeh Rajabi ◽  
Elizabeth A. L. Gillis ◽  
Travis D. Fridgen
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Metal Ion ◽  
Electronic Structure Calculations ◽  
Irmpd Spectroscopy ◽  
Alkali Metal Ion ◽  
Hydrated Complexes ◽  
Structure Calculations

scholarly journals The structures and properties of anionic tryptophan complexes

2018 ◽  
Vol 20 (41) ◽  
pp. 26532-26541 ◽  
Author(s):  
Christian Ieritano ◽  
Joshua Featherstone ◽  
Patrick J. J. Carr ◽  
Rick A. Marta ◽  
Estelle Loire ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Irmpd Spectroscopy ◽  
Π Interactions ◽  
Structures And Properties ◽  
Structure Calculations

IRMPD spectroscopy and electronic structure calculations are employed to identify π–π interactions in ionic tryptophan clusters.

scholarly journals Characterization of the alkali metal oxalates (MC2O4−) and their formation by CO2 reduction via the alkali metal carbonites (MCO2−)

2020 ◽  
Vol 22 (14) ◽  
pp. 7460-7473 ◽  
Author(s):  
Joakim S. Jestilä ◽  
Joanna K. Denton ◽  
Evan H. Perez ◽  
Thien Khuu ◽  
Edoardo Aprà ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structure ◽  
Alkali Metal ◽  
Co2 Reduction ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Vibrational Characterization

The reduction of carbon dioxide to oxalate has been studied by experimental Collisionally Induced Dissociation (CID) and vibrational characterization of the alkali metal oxalates, supplemented by theoretical electronic structure calculations.

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>

PEO-based electrolytes blended with star polymers with precisely imprinted polymeric pseudo-crown ether cavities for alkali metal ion batteries

2019 ◽  
Vol 576 ◽  
pp. 182-189 ◽  
Author(s):  
Zhuliu Xiao ◽  
Binghua Zhou ◽  
Jirong Wang ◽  
Cai Zuo ◽  
Dan He ◽  
...  
Keyword(s):  
Crown Ether ◽  
Alkali Metal ◽  
Metal Ion ◽  
Star Polymers ◽  
Alkali Metal Ion
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