Photodissociation of water. I. Electronic structure calculations for the excited states

2000 ◽  
Vol 112 (13) ◽  
pp. 5777-5786 ◽  
Author(s):  
Rob van Harrevelt ◽  
Marc C. van Hemert
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Electronic Structure Calculations ◽  
Structure Calculations

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*.

Ground and excited states analysis of alkali metal ethylenediamine and crown ether complexes

2021 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Crown Ether ◽  
Excited States ◽  
Electronic Structure Calculations ◽  
Excitation Energies ◽  
Crown Ether Complexes ◽  
High Level ◽  
Structure Calculations ◽  
Sodium And Potassium ◽  
Optimized Geometries

High-level electronic structure calculations are carried out to obtain optimized geometries and excitation energies of neutral lithium, sodium, and potassium complexes with two ethylenediamine and one or two crown ether...

Ground and Excited Electronic Structures of Metal Encapsulated Nanocages: The Cases of Endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K, Rb)

2021 ◽  
Author(s):  
Isuru R. Ariyarathna
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations

High-level electronic structure calculations were performed to analyze ground and excited states of neutral and cationic endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K,...

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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