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Wang, Yun, de Gironcoli, Stefano, Hush, Noel S., Reimers, Jeffrey R. (2007) Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory. Journal Of The American Chemical Society, 129 (34) 10402-10407 doi:10.1021/ja0712367

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Reference TypeJournal (article/letter/editorial)
TitleSuccessful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory
JournalJournal Of The American Chemical Society
AuthorsWang, YunAuthor
de Gironcoli, StefanoAuthor
Hush, Noel S.Author
Reimers, Jeffrey R.Author
Year2007 (August)Volume129
Issue34
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja0712367Search in ResearchGate
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Mindat Ref. ID1686801Long-form Identifiermindat:1:5:1686801:0
GUID0
Full ReferenceWang, Yun, de Gironcoli, Stefano, Hush, Noel S., Reimers, Jeffrey R. (2007) Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory. Journal Of The American Chemical Society, 129 (34) 10402-10407 doi:10.1021/ja0712367
Plain TextWang, Yun, de Gironcoli, Stefano, Hush, Noel S., Reimers, Jeffrey R. (2007) Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory. Journal Of The American Chemical Society, 129 (34) 10402-10407 doi:10.1021/ja0712367
In(2007, August) Journal Of The American Chemical Society Vol. 129 (34) American Chemical Society (ACS)

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Wang, Yun, Hush, Noel S., Reimers, Jeffrey R. (2007) Formation of Gold−Methanethiyl Self-Assembled Monolayers. Journal Of The American Chemical Society, 129 (47) 14532-14533 doi:10.1021/ja0743442
Wang, Yun, Hush, Noel S., Reimers, Jeffrey R. (2007) Understanding the Chemisorption of 2-Methyl-2-propanethiol on Au(111). The Journal of Physical Chemistry C, 111 (29). 10878-10885 doi:10.1021/jp068833k
Wang, Yun, Hush, Noel S., Reimers, Jeffrey R. (2007) Simulation of theAu(111)−(22×3)surface reconstruction. Physical Review B, 75 (23) doi:10.1103/physrevb.75.233416
Bilić, Ante, Reimers, Jeffrey R., Hush, Noel S., Hafner, Jürgen (2002) Adsorption of ammonia on the gold (111) surface. The Journal of Chemical Physics, 116 (20). 8981-8987 doi:10.1063/1.1471245
Reimers, Jeffrey R., Hush, Noel S. (1999) Vibrational Stark Spectroscopy 3. Accurate Benchmark ab Initio and Density Functional Calculations for CO and CN-. The Journal of Physical Chemistry A, 103 (49). 10580-10587 doi:10.1021/jp992218h
Wang, Yun, Chi, Qijin, Zhang, Jingdong, Hush, Noel S., Reimers, Jeffrey R., Ulstrup, Jens (2011) Chain-Branching Control of the Atomic Structure of Alkanethiol-Based Gold–Sulfur Interfaces. Journal Of The American Chemical Society, 133 (38) 14856-14859 doi:10.1021/ja204958h
Reimers, Jeffrey R., Solomon, Gemma C., Gagliardi, Alessio, Bilić, Ante, Hush, Noel S., Frauenheim, Thomas, Di Carlo, Aldo, Pecchia, Alessandro (2007) The Green's Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction†. The Journal of Physical Chemistry A, 111 (26). 5692-5702 doi:10.1021/jp070598y
Bilić, Ante, Reimers, Jeffrey R., Hush, Noel S. (2005) The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: Implications for density-functional calculations of molecular-electronic conduction. The Journal of Chemical Physics, 122 (9). 94708pp. doi:10.1063/1.1850455
Bilić, Ante, Reimers, Jeffrey R., Hush, Noel S. (2002) Adsorption of Pyridine on the Gold(111) Surface:  Implications for “Alligator Clips” for Molecular Wires. The Journal of Physical Chemistry B, 106 (26). 6740-6747 doi:10.1021/jp020590i
Canfield, Peter, Dahlbom, Mats G., Hush, Noel S., Reimers, Jeffrey R. (2006) Density-functional geometry optimization of the 150 000-atom photosystem-I trimer. The Journal of Chemical Physics, 124 (2). 24301pp. doi:10.1063/1.2148956
Reimers, Jeffrey R. (2019) Noel S. Hush. The Journal of Physical Chemistry A, 123 (18). 3935-3936 doi:10.1021/acs.jpca.9b03571
 
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