Identification of C5HxIsomers in Fuel-Rich Flames by Photoionization Mass Spectrometry and Electronic Structure Calculations

2006 ◽  
Vol 110 (13) ◽  
pp. 4376-4388 ◽  
Author(s):  
Nils Hansen ◽  
Stephen J. Klippenstein ◽  
James A. Miller ◽  
Juan Wang ◽  
Terrill A. Cool ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Photoionization Mass Spectrometry ◽  
Structure Calculations

scholarly journals Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon–water clusters with photoionization mass spectrometry and electronic structure calculations

2019 ◽  
Vol 217 ◽  
pp. 414-433 ◽  
Author(s):  
Bo Xu ◽  
Tamar Stein ◽  
Utuq Ablikim ◽  
Ling Jiang ◽  
Josie Hendrix ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Water Clusters ◽  
Theoretical Calculations ◽  
Electronic Structure Calculations ◽  
Photoionization Mass Spectrometry ◽  
Polycyclic Aromatic ◽  
Structure Calculations ◽  
Insight Into

Synchrotron based mass spectrometry coupled with theoretical calculations provides insight into polycyclic aromatic hydrocarbon water interactions.

scholarly journals Exciton energy transfer reveals spectral signatures of excited states in clusters

2020 ◽  
Vol 22 (25) ◽  
pp. 14284-14292
Author(s):  
Wenchao Lu ◽  
Ricardo B. Metz ◽  
Tyler P. Troy ◽  
Oleg Kostko ◽  
Musahid Ahmed
Keyword(s):  
Mass Spectrometry ◽  
Energy Transfer ◽  
Excited States ◽  
Electronic Excitation ◽  
Electronic Structure Calculations ◽  
Exciton Energy ◽  
Penning Ionization ◽  
Spectral Signatures ◽  
Photoionization Mass Spectrometry ◽  
Structure Calculations

Electronic excitation and concomitant energy transfer leading to Penning ionization in argon–acetylene clusters are investigated with synchrotron-based photoionization mass spectrometry and 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>

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
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