Chemical Applications of Density-Functional Theory

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.

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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

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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

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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

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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

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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

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Density Functional Theory

10.1016/s0065-3276(08)x6029-0 ◽

1998 ◽

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

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On the gaussian-type orbitals approach to local density functional theory

Journal de Chimie Physique ◽

10.1051/jcp/1989860671 ◽

1989 ◽

Vol 86 ◽

pp. 671-688 ◽

Cited By ~ 62

Author(s):

B.I. Dunlap ◽

N. Rösch

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Functional Theory ◽

Gaussian Type ◽

Local Density Functional Theory ◽

Local Density Functional

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A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Joint Study

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DENSITY FUNCTIONAL THEORY INSIGHT INTO Eu(III) AND Am(III) COMPLEXES WITH TWO 2,6-DICARBOXYPYRIDINE DIAMIDE-TYPE LIGANDS

Журнал структурной химии ◽

10.15372/jsc20170405 ◽

2017 ◽

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Insight Into

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