Density-functional theory investigation of Al pitting corrosion in electrolyte containing chloride ions

Applied Surface Science ◽

10.1016/j.apsusc.2015.09.180 ◽

2015 ◽

Vol 357 ◽

pp. 2028-2038 ◽

Cited By ~ 19

Author(s):

Min Liu ◽

Ying Jin ◽

Chuanhui Zhang ◽

Christofer Leygraf ◽

Lei Wen

Keyword(s):

Density Functional Theory ◽

Pitting Corrosion ◽

Density Functional ◽

Chloride Ions ◽

Functional Theory

On the Nature of the Intermediates and the Role of Chloride Ions in Pd-Catalyzed Allylic Alkylations: Added Insight from Density Functional Theory†

The Journal of Physical Chemistry A ◽

10.1021/jp801759z ◽

2008 ◽

Vol 112 (50) ◽

pp. 12862-12867 ◽

Cited By ~ 37

Author(s):

Peter Fristrup ◽

Mårten Ahlquist ◽

David Tanner ◽

Per-Ola Norrby

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chloride Ions ◽

Functional Theory ◽

Allylic Alkylations

Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Cited By ~ 1

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?

Molecular Physics ◽

10.1080/002689700424440 ◽

2000 ◽

Vol 98 (20) ◽

pp. 1639-1658 ◽

Cited By ~ 5

Author(s):

Yuan He, Jurgen Grafenstein, Elfi Kraka,

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Correlation Effects ◽

Functional Theory

Associating fluids with four bonding sites against a hard wall: density functional theory

Molecular Physics ◽

10.1080/00268979709482661 ◽

1997 ◽

Vol 90 (5) ◽

pp. 759-771 ◽

Cited By ~ 16

Author(s):

CHAD SEGURA ◽

WALTER CHAPMAN ◽

KESHAWA SHUKLA

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hard Wall ◽

Associating Fluids ◽

Functional Theory

Density functional theory and the asymptotic high density expansion of the free energy of classical solids and fluids

Molecular Physics ◽

10.1080/002689798167052 ◽

1998 ◽

Vol 95 (2) ◽

pp. 141-150 ◽

Cited By ~ 18

Author(s):

YAAKOV ROSENFELD PEDRO TARAZONA

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Density Functional ◽

High Density ◽

Functional Theory ◽

Density Expansion

Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

Chemical Applications of Density-Functional Theory

10.1021/bk-1996-0629 ◽

1996 ◽

Cited By ~ 39

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

Information Density Functional Theory: A Quantum and Organizational Approach to Counterterrorism

PsycEXTRA Dataset ◽

10.1037/e538052010-001 ◽

2003 ◽

Cited By ~ 1

Author(s):

W. Lawless

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Information Density ◽

Organizational Approach