Competitive activation of C–H and C–X bonds in gas phase reaction of Pt with CH2FCl: A DFT study

2010 ◽  
Vol 959 (1-3) ◽  
pp. 8-14 ◽  
Author(s):  
Tao Hong Li ◽  
Chuan Ming Wang ◽  
Xiao Guang Xie ◽  
Zhu Ming Jian
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Competitive Activation

Competitive activation of C–H and C–F bonds in gas phase reaction of Ir+ with CH3F: A DFT study

2012 ◽  
Vol 717 ◽  
pp. 195-201 ◽  
Author(s):  
Yan-zi Jin ◽  
Yong-cheng Wang ◽  
Zhi-yuan Geng ◽  
Huan-Jiang Wang ◽  
Yan-Zhen Gan
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Competitive Activation

A DFT study on the mechanism of the gas phase reaction of ground-state Y (4d15s2,2D) with 2-butyne

2009 ◽  
Vol 915 (1-3) ◽  
pp. 105-111 ◽  
Author(s):  
Tao Hong Li ◽  
Chuan Ming Wang ◽  
Shi Wen Yu ◽  
Xiang Yi Liu ◽  
Hui Fu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Dft Study ◽  
Phase Reaction ◽  
Gas Phase Reaction

Mechanisms for H2 and CH3 elimination in the gas phase reaction of propyne with Zr: A DFT study

2009 ◽  
Vol 475 (1-3) ◽  
pp. 34-39 ◽  
Author(s):  
Tao Hong Li ◽  
Chuan Ming Wang ◽  
Shi Wen Yu ◽  
Xiang Yi Liu ◽  
Hui Fu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Phase Reaction ◽  
Gas Phase Reaction

DFT study on the gas phase reaction of Ni+ with CS2

2008 ◽  
Vol 458 (1-3) ◽  
pp. 19-23 ◽  
Author(s):  
Tao Hong Li ◽  
Chuan Ming Wang ◽  
Xiang Yi Liu ◽  
Xiao Guang Xie
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Phase Reaction ◽  
Gas Phase Reaction

Computational study of the gas phase reaction of hydrogen azide and corannulene: A DFT study

2015 ◽  
Vol 1070 ◽  
pp. 94-101 ◽  
Author(s):  
Adel Reisi-Vanani ◽  
Somayeh Rahimi ◽  
Syamak Nasiri Kokhdan ◽  
Hossein Ebrahimpour-Komleh
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Dft Study ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Hydrogen Azide

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

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