Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

Physical Chemistry Chemical Physics ◽

10.1039/b912718f ◽

2009 ◽

Vol 11 (44) ◽

pp. 10350 ◽

Cited By ~ 115

Author(s):

Nicholas A. Besley ◽

Michael J. G. Peach ◽

David J. Tozer

Keyword(s):

Fine Structure ◽

Short Range ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1267-y ◽

2012 ◽

Vol 131 (9) ◽

Cited By ~ 7

Author(s):

Stephen T. Skowron ◽

Nicholas A. Besley

Keyword(s):

Fine Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Large Systems ◽

X Ray Absorption ◽

Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)

The Journal of Physical Chemistry C ◽

10.1021/jp065160x ◽

2007 ◽

Vol 111 (8) ◽

pp. 3333-3340 ◽

Cited By ~ 61

Author(s):

Nicholas A. Besley ◽

Adam Noble

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Combined Bethe-Saltpeter equations and time-dependent density-functional theory approach for x-ray absorption calculations

Physical Review B ◽

10.1103/physrevb.71.165110 ◽

2005 ◽

Vol 71 (16) ◽

Cited By ~ 34

Author(s):

A. L. Ankudinov ◽

Y. Takimoto ◽

J. J. Rehr

Keyword(s):

Density Functional ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

Physical Review A ◽

10.1103/physreva.76.022506 ◽

2007 ◽

Vol 76 (2) ◽

Cited By ~ 41

Author(s):

Guangde Tu ◽

Zilvinas Rinkevicius ◽

Olav Vahtras ◽

Hans Ågren ◽

Ulf Ekström ◽

...

Keyword(s):

Absorption Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces

Surface Science ◽

10.1016/j.susc.2008.10.043 ◽

2009 ◽

Vol 603 (1) ◽

pp. 158-164 ◽

Cited By ~ 10

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Fine Structure ◽

Infrared Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

Group Iv Semiconductor ◽

X Ray Absorption

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01279 ◽

2018 ◽

Vol 14 (4) ◽

pp. 1998-2006 ◽

Cited By ~ 16

Author(s):

Joseph M. Kasper ◽

Patrick J. Lestrange ◽

Torin F. Stetina ◽

Xiaosong Li

Keyword(s):

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Relativistic Time ◽

Two Component ◽

X Ray Absorption ◽

Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5091807 ◽

2019 ◽

Vol 150 (23) ◽

pp. 234103 ◽

Cited By ~ 9

Author(s):

Torin F. Stetina ◽

Joseph M. Kasper ◽

Xiaosong Li

Keyword(s):

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Relativistic Time ◽

Two Component ◽

X Ray Absorption ◽

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c3cp53133c ◽

2013 ◽

Vol 15 (48) ◽

pp. 20911 ◽

Cited By ~ 47

Author(s):

Frederico A. Lima ◽

Ragnar Bjornsson ◽

Thomas Weyhermüller ◽

Perumalreddy Chandrasekaran ◽

Pieter Glatzel ◽

...

Keyword(s):

High Resolution ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic8004932 ◽

2008 ◽

Vol 47 (12) ◽

pp. 5365-5371 ◽

Cited By ~ 39

Author(s):

Stosh A. Kozimor ◽

Ping Yang ◽

Enrique R. Batista ◽

Kevin S. Boland ◽

Carol J. Burns ◽

...

Keyword(s):

Absorption Spectroscopy ◽

Density Functional ◽

Group Iv ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽