scholarly journals Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks

2017 ◽  
Vol 5 (31) ◽  
pp. 7726-7731 ◽  
Author(s):  
Keith T. Butler ◽  
Stephen D. Worrall ◽  
Christopher D. Molloy ◽  
Christopher H. Hendon ◽  
Martin P. Attfield ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Structure Design ◽  
Zeolitic Imidazolate Frameworks ◽  
Electrically Conductive ◽  
Design Rules ◽  
Structure Calculations

Electronic structure calculations are used to develop design rules for enhanced electrical conductivity in zeolitic imidazolate frameworks.

Electronic structure calculations of ESR parameters of melanin units

2015 ◽  
Vol 17 (11) ◽  
pp. 7264-7274 ◽  
Author(s):  
Augusto Batagin-Neto ◽  
Erika Soares Bronze-Uhle ◽  
Carlos Frederico de Oliveira Graeff
Keyword(s):  
Electrical Conductivity ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters ◽  
Structure Calculations

Electronic structure calculations were employed to evaluate spin hamiltonian parameters of distinct monomers and dimers of melanin. The results bring valuable insights regarding the nature of the sub-structures responsible for the intrinsic paramagnetism observed in this biomaterial and their roles in electrical conductivity.

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>

scholarly journals Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems

2021 ◽  
Vol 154 (11) ◽  
pp. 114105
Author(s):  
Max Rossmannek ◽  
Panagiotis Kl. Barkoutsos ◽  
Pauline J. Ollitrault ◽  
Ivano Tavernelli
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Scaling Up ◽  
Molecular Systems ◽  
Structure Calculations

scholarly journals Scaling up electronic structure calculations on quantum computers: The frozen natural orbital based method of increments

2021 ◽  
Vol 155 (3) ◽  
pp. 034110
Author(s):  
Prakash Verma ◽  
Lee Huntington ◽  
Marc P. Coons ◽  
Yukio Kawashima ◽  
Takeshi Yamazaki ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Scaling Up ◽  
Quantum Computers ◽  
Natural Orbital ◽  
Structure Calculations

Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations

2016 ◽  
Vol 18 (1) ◽  
pp. 403-413 ◽  
Author(s):  
Bin-Bin Xie ◽  
Shu-Hua Xia ◽  
Xue-Ping Chang ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Auramine O ◽  
Dynamics Simulations ◽  
Structure Calculations

Sequential vs. concerted S1 relaxation pathways.

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