scholarly journals Density Functional Theory Guide for an Allyl Monomer Polymerization Mechanism: Photoinduced Radical-Mediated [3 + 2] Cyclization

ACS Omega ◽  
2021 ◽  
Author(s):  
Xiaotian Zhao ◽  
Wanqiu Huang ◽  
Shibo Lin ◽  
Xi Chen ◽  
Xirui Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Polymerization Mechanism

scholarly journals A computational study of the reactivity of rare-earth/phosphorus Lewis pairs toward polymerization of conjugated polar alkenes

2020 ◽  
Vol 7 (23) ◽  
pp. 4600-4610
Author(s):  
Yanan Zhao ◽  
Gen Luo ◽  
Xin Xu ◽  
Zhaomin Hou ◽  
Yi Luo
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Dft Calculations ◽  
Methyl Methacrylate ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Polymerization Mechanism ◽  
Lewis Pairs

The polymerization mechanism of methyl methacrylate (MMA) catalyzed by rare-earth/phosphorus (RE/P) Lewis pairs has been systematically studied through density functional theory (DFT) calculations.

scholarly journals Density functional theoretical studies on the ring-opening polymerization mechanism of oxetane cation series compounds

RSC Advances ◽  
2017 ◽  
Vol 7 (78) ◽  
pp. 49626-49632
Author(s):  
Hai-Xia Wang ◽  
Min Pu ◽  
Yu-Cheng Ding
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ring Opening ◽  
Density Functional ◽  
Ring Opening Polymerization ◽  
Basis Set ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Polymerization Mechanism

The mechanism of ring-opening polymerization of oxetane cation series compounds was investigated using the B3LYP and MP2 methods of density functional theory andab initiomethods, at the basis set levels of 6-31G(d,p) and 6-311++G(d,p).

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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