Comparison of direct dynamics simulations with different electronic structure methods. F− + CH3I with MP2 and DFT/B97-1

2015 ◽  
Vol 17 (4) ◽  
pp. 2589-2597 ◽  
Author(s):  
Rui Sun ◽  
Collin J. Davda ◽  
Jiaxu Zhang ◽  
William L. Hase
Keyword(s):  
Electronic Structure ◽  
Atomic Level ◽  
Chemical Dynamics ◽  
Ion Imaging ◽  
Direct Dynamics ◽  
Electronic Structure Methods ◽  
Dynamics Simulations

In previous work, ion imaging experiments and direct chemical dynamics simulations with DFT/B97-1 were performed to study the atomic-level dynamics of the F− + CH3I → FCH3 + I− SN2 reaction at different collision energies.

ChemInform Abstract: Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory

ChemInform ◽  
2013 ◽  
Vol 44 (48) ◽  
pp. no-no
Author(s):  
Manikandan Paranjothy ◽  
Rui Sun ◽  
Yu Zhuang ◽  
William L. Hase
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Quasiclassical Trajectories ◽  
Dynamics Simulations

Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods

2017 ◽  
Vol 19 (29) ◽  
pp. 19168-19177 ◽  
Author(s):  
Deping Hu ◽  
Yan Fang Liu ◽  
Andrzej L. Sobolewski ◽  
Zhenggang Lan
Keyword(s):  
Electronic Structure ◽  
Dynamics Simulation ◽  
Nonadiabatic Dynamics ◽  
Electronic Structure Methods ◽  
Reaction Channels ◽  
Dynamics Simulations

Different reaction channels are obtained in the nonadiabatic dynamics simulations of isocytosine at CASSCF and ADC(2) levels.

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations

scholarly journals Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

2014 ◽  
Vol 16 (21) ◽  
pp. 9760-9775 ◽  
Author(s):  
R. B. Gerber ◽  
D. Shemesh ◽  
M. E. Varner ◽  
J. Kalinowski ◽  
B. Hirshberg
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Recent Progress ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Trajectory Simulations

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

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

2019 ◽  
Vol 21 (31) ◽  
pp. 17109-17117 ◽  
Author(s):  
Diandong Tang ◽  
Wei-Hai Fang ◽  
Lin Shen ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Structure Calculations

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

Chemical dynamics simulations of the monohydrated OH−(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment

2015 ◽  
Vol 142 (24) ◽  
pp. 244308 ◽  
Author(s):  
Jing Xie ◽  
Rico Otto ◽  
Roland Wester ◽  
William L. Hase
Keyword(s):  
Atomic Level ◽  
Chemical Dynamics ◽  
Comparison With Experiment ◽  
Dynamics Simulations

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

2020 ◽  
Author(s):  
Mohammad R. Momeni ◽  
Zeyu Zhang ◽  
Farnaz A. Shakib
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Active Sites ◽  
Metal Organic Framework ◽  
Electronic Structure Calculations ◽  
Electronic Structure Methods ◽  
Catalytically Active ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Structure Calculations

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.

Comparison of Levels of Electronic Structure Theory in Direct Dynamics Simulations of C2H5F → HF + C2H4Product Energy Partitioning†

2006 ◽  
Vol 110 (4) ◽  
pp. 1484-1490 ◽  
Author(s):  
Eunjung Dong ◽  
Donald W. Setser ◽  
William L. Hase ◽  
Kihyung Song
Keyword(s):  
Electronic Structure ◽  
Energy Partitioning ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Direct Dynamics ◽  
Dynamics Simulations
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