Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

1996 ◽  
Vol 252 (3-4) ◽  
pp. 211-220 ◽  
Author(s):  
J.R. Cheeseman ◽  
M.J. Frisch ◽  
F.J. Devlin ◽  
P.J. Stephens
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Functional Theory ◽  
Rotational Strengths

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

1996 ◽  
Vol 89 (2) ◽  
pp. 579-594 ◽  
Author(s):  
P. J. STEPHENS ◽  
C. S. ASHVAR ◽  
F. J. DEVLIN ◽  
J. R. CHEESEMANO ◽  
M. J. FRISCHO
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Functional Theory ◽  
Rotational Strengths

Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

2019 ◽  
Vol 21 (19) ◽  
pp. 9769-9778 ◽  
Author(s):  
Philipp P. Hallmen ◽  
Hans-Joachim Werner ◽  
Daniel Kats ◽  
Samuel Lenz ◽  
Guntram Rauhut ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Lanthanide Complexes ◽  
Density Functional ◽  
Lanthanide Ions ◽  
Dynamical Correlation ◽  
Magnetic Exchange ◽  
Functional Theory

We present an efficient ab initio methodology to calculate magnetic exchange between lanthanide ions beyond density functional theory including dynamical correlation.

Ab initio calculation of halide ligand passivation on PbSe quantum dot facets

RSC Advances ◽  
2016 ◽  
Vol 6 (106) ◽  
pp. 104699-104707 ◽  
Author(s):  
B. Wang ◽  
H. Xia ◽  
Z. Zhang ◽  
J. Yang ◽  
R. Patterson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dot ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Lead Selenide ◽  
Charge Compensation ◽  
Functional Theory ◽  
Halide Ligand ◽  
Halide Ligands

The passivation and charge compensation provided by inorganic halide ligands on low index facets of lead selenide (PbSe) nanocrystals has been studied using density functional theory.

Ab initio calculation of pentacene–PbSe hybrid interface for photovoltaic applications

2016 ◽  
Vol 18 (27) ◽  
pp. 18209-18218 ◽  
Author(s):  
P. Roy ◽  
Thao P. Nguyen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Energy Band ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Band Alignment ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Hybrid Interface

A density functional theory study on the pentacene–PbSe hybrid interface is conducted to construct the energy band alignment for photovoltaic applications.

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