Triberyllium cluster sandwich complexes: A density functional investigation

Density functional investigation of cytosine on platinum decorated graphene

10.1063/5.0043626 ◽

2021 ◽

Author(s):

Shamsan Ali ◽

Baliram Lone

Keyword(s):

Density Functional ◽

Functional Investigation

Density Functional Investigation of the Conversion of Furfural to Furfuryl Alcohol by Reaction with i-Propanol over UiO-66 Metal–Organic Framework

Inorganic Chemistry ◽

10.1021/acs.inorgchem.0c03764 ◽

2021 ◽

Author(s):

Jarinya Sittiwong ◽

Sininat Boonmark ◽

Watinee Nunthakitgoson ◽

Thana Maihom ◽

Chularat Wattanakit ◽

...

Keyword(s):

Furfuryl Alcohol ◽

Density Functional ◽

Metal Organic Framework ◽

Metal Organic ◽

Functional Investigation ◽

Organic Framework

Density Functional Investigation on Li2MnO3

Chemistry of Materials ◽

10.1021/cm3027219 ◽

2012 ◽

Vol 24 (21) ◽

pp. 4242-4251 ◽

Cited By ~ 161

Author(s):

Ruijuan Xiao ◽

Hong Li ◽

Liquan Chen

Keyword(s):

Density Functional ◽

Functional Investigation

Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)61:4<683::aid-qua10>3.0.co;2-7 ◽

1997 ◽

Vol 61 (4) ◽

pp. 683-688 ◽

Cited By ~ 18

Author(s):

F. Gilardoni ◽

J. Weber ◽

A. Baiker

Keyword(s):

Vanadium Oxide ◽

Selective Catalytic Reduction ◽

Density Functional ◽

Catalytic Reduction ◽

Reduction Of No ◽

Functional Investigation

A density-functional investigation of aluminium(III)–citrate complexes

Physical Chemistry Chemical Physics ◽

10.1039/b008987g ◽

2001 ◽

Vol 3 (11) ◽

pp. 1979-1985 ◽

Cited By ~ 29

Author(s):

Ade´lia J. A. Aquino ◽

Daniel Tunega ◽

Georg Haberhauer ◽

Martin H. Gerzabek ◽

Hans Lischka

Keyword(s):

Density Functional ◽

Functional Investigation

Density Functional Investigation of Metal−Metal Interactions in Mixed-Valence d2d3(Cr, Mo, W) and d3d4(Mn, Tc, Re) Face-Shared [M2Cl9]2-Systems

Inorganic Chemistry ◽

10.1021/ic049503m ◽

2004 ◽

Vol 43 (21) ◽

pp. 6734-6744 ◽

Cited By ~ 12

Author(s):

Germán Cavigliasso ◽

Peter Comba ◽

Robert Stranger

Keyword(s):

Density Functional ◽

Mixed Valence ◽

Metal Interactions ◽

Metal Metal ◽

Functional Investigation

Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001)

The Journal of Chemical Physics ◽

10.1063/1.476425 ◽

1998 ◽

Vol 108 (23) ◽

pp. 9868-9876 ◽

Cited By ~ 40

Author(s):

U. Birkenheuer ◽

U. Gutdeutsch ◽

N. Rösch ◽

A. Fink ◽

S. Gokhale ◽

...

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Investigation

Site preference of Eu2+ dopants in the (Ba,Sr)13−xAl22−2xSi10+2xO66 phosphor and its effect on the luminescence properties: a density functional investigation

Journal of Materials Chemistry ◽

10.1039/b914374b ◽

2009 ◽

Vol 19 (48) ◽

pp. 9170 ◽

Cited By ~ 13

Author(s):

Grégoire Denis ◽

Xavier Rocquefelte ◽

Philippe Deniard ◽

Myung-Hwan Whangbo ◽

Stéphane Jobic

Keyword(s):

Density Functional ◽

Luminescence Properties ◽

Site Preference ◽

Functional Investigation

A density functional investigation of the ground‐ and excited‐state properties of ruthenocene

The Journal of Chemical Physics ◽

10.1063/1.464032 ◽

1993 ◽

Vol 98 (5) ◽

pp. 4023-4029 ◽

Cited By ~ 30

Author(s):

Claude Daul ◽

Hans‐Ulrich Güdel ◽

Jacques Weber

Keyword(s):

Excited State ◽

Density Functional ◽

Functional Investigation

FIRST PRINCIPLES DENSITY FUNCTIONAL INVESTIGATION OF SUPPORTED TUNGSTEN CLUSTER (Wn; n = 1 TO 6) ON ANCHORED GRAPHITE (0001) SURFACE

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684113500152 ◽

2013 ◽

Vol 02 (03n04) ◽

pp. 1350015

Author(s):

SONALI BARMAN ◽

G. P. DAS ◽

Y. KAWAZOE

Keyword(s):

First Principles ◽

Density Functional ◽

Metal Clusters ◽

Theoretical Study ◽

First Principles Calculations ◽

Novel Technique ◽

Defect Site ◽

Positive Ions ◽

Spin Polarized ◽

Functional Investigation

Size-selected Wn clusters can be deposited firmly on a graphite (0001) surface using a novel technique, where the positive ions (of the same metal atom species) embedded on the graphite surface by ion implantation, act as anchors. The size selected metal clusters can then soft land on this anchored surface m [Hayakawa et al., 2009]. We have carried out a systematic theoretical study of the adsorption of Wn (n = 1-6) clusters on anchored graphite (0001) surface, using state-of-art spin-polarized density functional approach. In our first-principles calculations, the graphite (0001) surface has been suitably modeled as a slab separated by large vacuum layers. Wn clusters bond on clean graphite (0001) surface with a rather weak Van-der-Waals interaction. However, on the anchored graphite (0001) surface, the Wn clusters get absorbed at the defect site with a much larger adsorption energy. We report here the results of our first-principles investigation of this supported Wn cluster system, along with their reactivity trend as a function of the cluster size (n).