scholarly journals Applications of Density Functional Theory to Theoretical Organic Chemistry

2016 ◽  
Vol 7 (2) ◽  
Author(s):  
Burkhard Kirste
Keyword(s):  
Organic Chemistry ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Theoretical Organic Chemistry

Mechanism and reactivity in the Morita–Baylis–Hillman reaction: the challenge of accurate computations

2017 ◽  
Vol 19 (45) ◽  
pp. 30647-30657 ◽  
Author(s):  
Zhen Liu ◽  
Chandan Patel ◽  
Jeremy N. Harvey ◽  
Raghavan B. Sunoj
Keyword(s):  
Organic Chemistry ◽  
Density Functional Theory ◽  
Density Functional ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Accurate Model ◽  
Accurate Computations ◽  
Mbh Reaction

A systematic density functional theory exploration of various reactive steps together with benchmark coupled cluster results are used to propose an accurate model of the mechanism of the Morita–Baylis–Hillman (MBH) reaction in organic chemistry.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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