scholarly journals Photoinduced desorption of CO from rutile TiO2: elucidation of a new desorption mechanism using first principles

2014 ◽  
Vol 16 (35) ◽  
pp. 18743-18748 ◽  
Author(s):  
Hendrik Spieker ◽  
Thorsten Klüner
Keyword(s):  
First Principles ◽  
Quantum Chemical ◽  
Dynamical Study ◽  
Rutile Tio2 ◽  
Quantum Dynamical ◽  
Desorption Mechanism

A quantum chemical and quantum dynamical study of CO photodesorption from a rutile(110) surface.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB

2018 ◽  
Author(s):  
Timothy Newhouse ◽  
Daria E. Kim ◽  
Joshua E. Zweig
Keyword(s):  
Chemical Synthesis ◽  
Total Synthesis ◽  
Small Molecules ◽  
First Principles ◽  
Quantum Chemical ◽  
Computational Analysis ◽  
Empirical Evaluation ◽  
Synthetic Strategy ◽  
Catalyzed Reactions ◽  
Enzyme Catalyzed Reactions

The diverse molecular architectures of terpene natural products are assembled by exquisite enzyme-catalyzed reactions. Successful recapitulation of these transformations using chemical synthesis is hard to predict from first principles and therefore challenging to execute. A means of evaluating the feasibility of such chemical reactions would greatly enable the development of concise syntheses of complex small molecules. Herein, we report the computational analysis of the energetic favorability of a key bio-inspired transformation, which we use to inform our synthetic strategy. This approach was applied to synthesize two constituents of the historically challenging indole diterpenoid class, resulting in a concise route to (–)-paspaline A in 9 steps from commercially available materials and the first pathway to and structural confirmation of emindole PB in 13 steps. This work highlights how traditional retrosynthetic design can be augmented with quantum chemical calculations to reveal energetically feasible synthetic disconnections, minimizing time-consuming and expensive empirical evaluation.

Quantum dynamical study of heavy-light-heavy reactions: application to the (Cl + CH4 → HCl + CH3) reaction

2015 ◽  
Vol 56 (7) ◽  
pp. 1299-1304
Author(s):  
A. H. Moussa ◽  
M. Shalaby ◽  
H. Talaat ◽  
S. El-Wallid Sedik ◽  
M. T. El-Din Kamal
Keyword(s):  
Dynamical Study ◽  
Quantum Dynamical

A quantum dynamical study of CH overtones in fluoroform. II. Eigenstate analysis of the vCH=1 and vCH=2 regions

1997 ◽  
Vol 106 (23) ◽  
pp. 9483-9496 ◽  
Author(s):  
Andrew Maynard ◽  
Robert E. Wyatt ◽  
Christopher Iung
Keyword(s):  
Dynamical Study ◽  
Quantum Dynamical

scholarly journals Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

2009 ◽  
Vol 190 ◽  
pp. 012107 ◽  
Author(s):  
Qinghua Liu ◽  
Yong Jiang ◽  
Wensheng Yan ◽  
Zhihu Sun ◽  
Zhiyun Pan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Co Doped
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