Visible and Near UV Absorption Spectrum of Nitrosobenzene Isolated in Solid Argon:  Maximum Entropy Analysis, Homogeneous Line Width of S2, and Semiempirical Electronic Structure Calculations

1996 ◽  
Vol 100 (29) ◽  
pp. 11883-11892 ◽  
Author(s):  
Jutta M. Engert ◽  
Alkwin Slenczka ◽  
Uwe Kensy ◽  
Bernhard Dick
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Maximum Entropy ◽  
Line Width ◽  
Electronic Structure Calculations ◽  
Uv Absorption ◽  
Entropy Analysis ◽  
Solid Argon ◽  
Structure Calculations ◽  
Uv Absorption Spectrum

The UV absorption spectrum of the phenyl radical isolated in solid argon

1996 ◽  
Vol 63 (5) ◽  
pp. 531-535 ◽  
Author(s):  
J. M. Engert ◽  
B. Dick
Keyword(s):  
Absorption Spectrum ◽  
Uv Absorption ◽  
Phenyl Radical ◽  
Solid Argon ◽  
Uv Absorption Spectrum

Reactions of laser-ablated U atoms with (CN)2: infrared spectra and electronic structure calculations of UNC, U(NC)2, and U(NC)4 in solid argon

2015 ◽  
Vol 51 (18) ◽  
pp. 3899-3902 ◽  
Author(s):  
Yu Gong ◽  
Lester Andrews ◽  
Benjamin K. Liebov ◽  
Zongtang Fang ◽  
Edward B. Garner, III ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Infrared Spectra ◽  
Electronic Structure Calculations ◽  
Solid Argon ◽  
Structure Calculations

Reactions of laser-ablated U atoms with (CN)2 produce the isocyanides UNC, U(NC)2, and U(NC)4 and not the corresponding cyanides.

Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1–5 and NU(NN)1–6 Complexes in Solid Argon

2013 ◽  
Vol 52 (17) ◽  
pp. 9989-9993 ◽  
Author(s):  
Lester Andrews ◽  
Xuefeng Wang ◽  
Yu Gong ◽  
Bess Vlaisavljevich ◽  
Laura Gagliardi
Keyword(s):  
Electronic Structure ◽  
Infrared Spectra ◽  
Electronic Structure Calculations ◽  
Solid Argon ◽  
Structure Calculations

UV absorption spectrum of allene radical cations in solid argon

2018 ◽  
Vol 196 ◽  
pp. 233-237 ◽  
Author(s):  
Chih-Hao Chin ◽  
Meng-Yeh Lin ◽  
Tzu-Ping Huang ◽  
Yu-Jong Wu
Keyword(s):  
Absorption Spectrum ◽  
Radical Cations ◽  
Uv Absorption ◽  
Solid Argon ◽  
Uv Absorption Spectrum

scholarly journals Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon, and Nitrogen

2014 ◽  
Vol 118 (28) ◽  
pp. 5289-5303 ◽  
Author(s):  
Lester Andrews ◽  
Xuefeng Wang ◽  
Yu Gong ◽  
Gary P. Kushto ◽  
Bess Vlaisavljevich ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Infrared Spectra ◽  
Electronic Structure Calculations ◽  
Solid Argon ◽  
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>

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
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