scholarly journals Reaction dynamics of the 4-methylphenyl radical (C6H4CH3; p-tolyl) with isoprene (C5H8) – formation of dimethyldihydronaphthalenes

2014 ◽  
Vol 16 (31) ◽  
pp. 16805-16814 ◽  
Author(s):  
Beni B. Dangi ◽  
Tao Yang ◽  
Ralf I. Kaiser ◽  
Alexander M. Mebel
Keyword(s):  
Electronic Structure ◽  
Molecular Beam ◽  
Collision Energy ◽  
Reaction Dynamics ◽  
Electronic Structure Calculations ◽  
Single Collision ◽  
Collision Condition ◽  
Structure Calculations ◽  
Beam Technique ◽  
Crossed Molecular Beam

Reaction dynamics and energetics of 4-methylphenyl radical with isoprene are reported under single collision condition at collision energy of 58 kJ mol−1 by exploiting the crossed molecular beam technique and electronic structure calculations.

scholarly journals Synthesis of mixed hypermetallic oxide BaOCa+ from laser-cooled reagents in an atom-ion hybrid trap

Science ◽  
2017 ◽  
Vol 357 (6358) ◽  
pp. 1370-1375 ◽  
Author(s):  
Prateek Puri ◽  
Michael Mills ◽  
Christian Schneider ◽  
Ionel Simbotin ◽  
John A. Montgomery ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
Reaction Kinetics ◽  
Long Range ◽  
Alkaline Earth ◽  
Collision Energy ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations ◽  
Insight Into

Hypermetallic alkaline earth (M) oxides of formula MOM have been studied under plasma conditions that preclude insight into their formation mechanism. We present here the application of emerging techniques in ultracold physics to the synthesis of a mixed hypermetallic oxide, BaOCa+. These methods, augmented by high-level electronic structure calculations, permit detailed investigation of the bonding and structure as well as the mechanism of its formation via the barrierless reaction of Ca (3PJ) with BaOCH3+. Further investigations of the reaction kinetics as a function of collision energy over the range 0.005 kelvin (K) to 30 K and of individual Ca fine-structure levels compare favorably with calculations based on long-range capture theory.

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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