Flexible and Responsive Nature of 2D Layered Conductive Metal-Organic Frameworks Determine Their Catalytic Activity in Oxidative Dehydrogenation of Propane

Electronic Structure Methods ◽

Catalytically Active ◽

Metal Organic ◽

Dynamics Simulations ◽

A multi-faceted approach is introduced for investigating the effects of intrinsic and guest(water)-induced structural transformations/deformations and heterogeneity on catalytic activity of the 2D π-stacked layered Co3(HTTP)2, HTTP = hexathiotriphenylene, metal-organic framework. Through comprehensive molecular dynamics simulations coupled with periodic and cluster electronic structure calculations, we uncover a complex array of catalytically active sites in 2D Co3(HTTP)2 MOF which would have been entirely missed if conventional static electronic structure methods were to be employed.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

10.1039/d1cp01539g ◽

2021 ◽

Author(s):

Khorsed Alam ◽

Tisita Das ◽

Sudip Chakraborty ◽

Prasenjit Sen

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

Active Sites ◽

Density Functional ◽

Functional Theory ◽

Catalytically Active ◽

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

Characterization of a New Porous Pt-Containing Metal-Organic Framework Containing Potentially Catalytically Active Sites: Local Electronic Structure at the Metal Centers

Chemistry of Materials ◽

10.1021/cm0616432 ◽

2007 ◽

Vol 19 (2) ◽

pp. 211-220 ◽

Cited By ~ 62

Author(s):

Kai Chung Szeto ◽

Carmelo Prestipino ◽

Carlo Lamberti ◽

Adriano Zecchina ◽

Silvia Bordiga ◽

...

Keyword(s):

Electronic Structure ◽

Active Sites ◽

Metal Organic Framework ◽

Metal Centers ◽

Catalytically Active ◽

Metal Organic ◽

Local Electronic Structure ◽

Organic Framework

Combining Meyer–Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application

10.1039/c9cp02682g ◽

2019 ◽

Vol 21 (31) ◽

pp. 17109-17117 ◽

Cited By ~ 2

Author(s):

Diandong Tang ◽

Wei-Hai Fang ◽

Lin Shen ◽

Ganglong Cui

Keyword(s):

Electronic Structure ◽

Nonadiabatic Dynamics ◽

Electronic Structure Methods ◽

Dynamics Simulations ◽

The MM/SQC method combined with electronic structure calculations at the level of OM2/MRCI and on-the-fly nonadiabatic dynamics simulations.

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

10.26434/chemrxiv.12298487 ◽

2020 ◽

Author(s):

Ali Raza ◽

Arni Sturluson ◽

Cory Simon ◽

Xiaoli Fern

Keyword(s):

Electronic Structure ◽

Message Passing ◽

Gas Adsorption ◽

Metal Organic Frameworks ◽

Computational Cost ◽

High Fidelity ◽

Partial Charges ◽

Metal Organic ◽

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>

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

10.1039/c5cp05312a ◽

2016 ◽

Vol 18 (1) ◽

pp. 403-413 ◽

Cited By ~ 10

Author(s):

Bin-Bin Xie ◽

Shu-Hua Xia ◽

Xue-Ping Chang ◽

Ganglong Cui

Keyword(s):

Electronic Structure ◽

Nonadiabatic Dynamics ◽

Auramine O ◽

Dynamics Simulations ◽

Sequential vs. concerted S1 relaxation pathways.

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

10.1039/c7cp07692d ◽

2018 ◽

Vol 20 (9) ◽

pp. 6524-6532 ◽

Cited By ~ 2

Author(s):

Meng Che ◽

Yuan-Jun Gao ◽

Yan Zhang ◽

Shu-Hua Xia ◽

Ganglong Cui

Keyword(s):

Electronic Structure ◽

Excited State ◽

Nonadiabatic Dynamics ◽

Dynamics Simulations ◽

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

Mechanistic Insight into Decomposition of 2H-Azirines: Electronic Structure Calculations and Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp511208p ◽

2014 ◽

Vol 119 (1) ◽

pp. 67-78 ◽

Cited By ~ 9

Author(s):

Ye Liu ◽

Peijie Guan ◽

Yating Wang ◽

Lihong Liu ◽

Jun Cao

Keyword(s):

Electronic Structure ◽

Mechanistic Insight ◽

Dynamics Simulations ◽

Structure Calculations ◽

Insight Into

Photochemical mechanism of 1,5-benzodiazepin-2-one: electronic structure calculations and nonadiabatic surface-hopping dynamics simulations

10.1039/c9cp00692c ◽

2019 ◽

Vol 21 (19) ◽

pp. 10086-10094 ◽

Cited By ~ 3

Author(s):

Shu-Hua Xia ◽

Meng Che ◽

Yan Liu ◽

Yan Zhang ◽

Ganglong Cui

Keyword(s):

Electronic Structure ◽

Surface Hopping ◽

Dynamics Simulations ◽

The photochemical mechanism of 1,5-benzodiazepin-2-one is studied by combined static electronic structure calculations and nonadiabatic surface-hopping dynamics simulations.