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Electronic structure
Known as:
Electronic structures
In quantum chemistry, ( Science ) , electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei…
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Atomistix ToolKit
Circular dichroism
Density functional theory
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Highly Cited
2015
Highly Cited
2015
Halide-Dependent Electronic Structure of Organolead Perovskite Materials
A. Buin
,
R. Comin
,
Jixian Xu
,
Alexander H. Ip
,
E. Sargent
2015
Corpus ID: 51899208
Organometal halide perovskites have recently attracted tremendous attention both at the experimental and theoretical levels…
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Highly Cited
2010
Highly Cited
2010
Electronic structure calculations with the Tran-Blaha modified Becke-Johnson Density Functional
David J. Singh
2010
Corpus ID: 119098273
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic…
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Highly Cited
2009
Highly Cited
2009
Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In2O3
P. King
,
T. Veal
,
+10 authors
C. McConville
2009
Corpus ID: 53118924
The bulk and surface electronic structure of In2O3 has proved controversial, prompting the current combined experimental and…
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Review
2006
Review
2006
Electronic Structure of Semiconductor Nanocrystals
J. Li
,
L. Wang
,
Shihao Wei
2006
Corpus ID: 137139053
This paper reviews our recent development of the use of the large-scale pseudopotential method to calculate the electronic…
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Highly Cited
2003
Highly Cited
2003
Atomic and Electronic Structure of Solids: Appendices
E. Kaxiras
2003
Corpus ID: 209924301
Preface Acknowledgements Part I. Crystalline Solids: 1. Atomic structure of crystals 2. The single-particle approximation 3…
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Highly Cited
2002
Highly Cited
2002
Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations
S. Webb
,
Tzvetelin D. Iordanov
,
S. Hammes‐Schiffer
2002
Corpus ID: 32064618
The nuclear-electronic orbital (NEO) method for the calculation of mixed nuclear-electronic wave functions is presented. Both…
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Highly Cited
1999
Highly Cited
1999
Structure and Electronic Properties of Solid Acids Based on Tungsten Oxide Nanostructures
David G. Barton
,
M. Shtein
,
Ryan D. Wilson
,
S. Soled
,
E. Iglesia
1999
Corpus ID: 19010367
UV−visible diffuse reflectance spectroscopy was used to probe the electronic structure and domain size of tungsten oxide species…
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Highly Cited
1998
Highly Cited
1998
ENERGETICS AND ELECTRONIC STRUCTURE OF STACKING FAULTS IN ALN, GAN, AND INN
C. Stampfl
,
C. Walle
1998
Corpus ID: 16703813
Basal-plane stacking faults in wurtzite AlN, GaN, and InN are studied using density-functionalpseudopotential calculations. The…
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Review
1995
Review
1995
Modern electronic structure theory
D. Yarkony
1995
Corpus ID: 124135209
Volume 2: Gaussian Basis Sets and Molecular Integrals (T Helgaker & P Taylor) Time Dependent Response Theory with Applications to…
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Highly Cited
1993
Highly Cited
1993
Electronic Structure of Materials
A. Sutton
1993
Corpus ID: 93394970
The diatomic molecule from the finite to the infinite into two and three dimensions band gaps - origins and consequences s-p…
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