Study of stretched H2 reveals new class of error in density functional theory

Scilight ◽  
2019 ◽  
Vol 2019 (11) ◽  
pp. 110004
Author(s):  
Adam Liebendorfer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
New Class

Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction

2016 ◽  
Vol 18 (6) ◽  
pp. 5040-5047 ◽  
Author(s):  
Huiying Zhang ◽  
Jingxiang Zhao ◽  
Qinghai Cai
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Pyridine Derivative ◽  
Functional Theory ◽  
Metal Free ◽  
Dft Computations ◽  
New Class

In this study, a strategy to design a new class of metal-free electrocatalysts for the oxygen reduction reaction (ORR) was proposed by means of density functional theory (DFT) computations.

scholarly journals Communication: Rationale for a new class of double-hybrid approximations in density-functional theory

2011 ◽  
Vol 135 (10) ◽  
pp. 101102 ◽  
Author(s):  
Julien Toulouse ◽  
Kamal Sharkas ◽  
Eric Brémond ◽  
Carlo Adamo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
New Class ◽  
Hybrid Approximations

scholarly journals Evaluation of 3,3′-Triazolyl Biisoquinoline N,N′-Dioxide Catalysts for Asymmetric Hydrosilylation of Hydrazones with Trichlorosilane

Catalysts ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1103
Author(s):  
Shiyu Sun ◽  
Changgong Xu ◽  
Jamielyn Jarvis ◽  
Phillip Nader ◽  
Brandon Naumann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Asymmetric Reduction ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
New Class

A new class of axial-chiral biisoquinoline N,N′-dioxides was evaluated as catalysts for the enantioselective hydrosilylation of acyl hydrazones with trichlorosilane. While these catalysts provided poor to moderate reactivity and enantioselectivity, this study represents the first example of the organocatalytic asymmetric reduction of acyl hydrazones. In addition, the structures and energies of two possible diastereomeric catalyst–trichlorosilane complexes (2a–HSiCl3) were analyzed using density functional theory calculations.

From anti-perovskite to double anti-perovskite: tuning lattice chemistry to achieve super-fast Li+ transport in cubic solid lithium halogen–chalcogenides

2018 ◽  
Vol 6 (1) ◽  
pp. 73-83 ◽  
Author(s):  
Zhuo Wang ◽  
Hongjie Xu ◽  
Minjie Xuan ◽  
Guosheng Shao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Fine Tuning ◽  
Fast Diffusion ◽  
Functional Theory ◽  
New Class ◽  
Materials Genome

Using a materials genome approach on the basis of density functional theory, we have formulated a new class of inorganic electrolytes for the fast diffusion of Li+ ions by fine-tuning the lattice chemistry of anti-perovskite structures.

scholarly journals Nonlinear optical properties of spirocyclohexadine photochromes: insights from DFT calculations

2019 ◽  
Vol 18 (11) ◽  
pp. 2759-2765 ◽  
Author(s):  
Claire Tonnelé ◽  
Frédéric Castet
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Dft Calculations ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Functional Theory ◽  
New Class

The second-order nonlinear optical properties of 1,3-indandione-derived spirocyclohexadine compounds, a new class of photochromes showing sensitivity to both UV and visible lights, are investigated by means of density functional theory.

Magnetic i-MXenes: a new class of multifunctional two-dimensional materials

Nanoscale ◽  
2020 ◽  
Vol 12 (10) ◽  
pp. 5995-6001 ◽  
Author(s):  
Qiang Gao ◽  
Hongbin Zhang
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Class ◽  
Two Dimensional Materials

Based on density functional theory calculations, we investigated two-dimensional in-plane ordered MXenes (i-MXenes), focusing particularly on their magnetic properties.

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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