Investigation of the dissociative adsorption for cyclopropane on the copper surface by density functional theory and quantum chemical molecular dynamics method

2007 ◽  
Vol 601 (3) ◽  
pp. 679-685 ◽  
Author(s):  
Xiaojing Wang ◽  
Yajun Wang ◽  
Chen Lv ◽  
Momoji Kubo ◽  
Akira Miyamoto
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Copper Surface ◽  
Molecular Dynamics Method ◽  
Functional Theory ◽  
Quantum Chemical Molecular Dynamics ◽  
Dynamics Method

scholarly journals Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

2016 ◽  
Vol 18 (44) ◽  
pp. 30297-30304 ◽  
Author(s):  
Behnaz Bagheri ◽  
Björn Baumeier ◽  
Mikko Karttunen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Phenylene Ethynylene ◽  
Many Body ◽  
Functional Theory ◽  
Polymeric Systems ◽  
The Density Functional Theory ◽  
Classical Studies

A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) and many-body Green's functions theory (GW-BSE) was performed to describe the conformational and optical properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ethynylene (PPE).

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