Performance Characterization of the Titanium(IV)-Porphyrin Reagent for Determining Hydrogen Peroxide based on Ab Initio Calculations

ECS Meeting Abstracts ◽

10.1149/ma2012-02/51/3536 ◽

2012 ◽

Keyword(s):

Hydrogen Peroxide ◽

Ab Initio Calculations ◽

Ab Initio ◽

Performance Characterization

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Photoelectron spectra of hydrogen peroxide and hydrogen disulphide: ab initio calculations

Chemical Physics Letters ◽

10.1016/0009-2614(74)80093-x ◽

1974 ◽

Vol 28 (4) ◽

pp. 520-522 ◽

Author(s):

D.W. Davies

Keyword(s):

Hydrogen Peroxide ◽

Ab Initio Calculations ◽

Ab Initio ◽

Photoelectron Spectra

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Structural Characterization of Organocuprate reagents. EXAFS Spectroscopy and ab Initio Calculations

Journal of the American Chemical Society ◽

10.1021/ja00155a013 ◽

1995 ◽

Vol 117 (50) ◽

pp. 12489-12497 ◽

Author(s):

Timothy L. Stemmler ◽

Terence M. Barnhart ◽

James E. Penner-Hahn ◽

Charles E. Tucker ◽

Paul Knochel ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Characterization ◽

Exafs Spectroscopy ◽

Organocuprate Reagents

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Synthesis and characterization of nickel-, palladium- and platinum(II) complexes of three o,o′-dihydroxydiarylazo dyes: Determination of the coordination geometry of this comprehensive series of tridentate diaryl dye complexes by combining results from NMR and X-ray experiments with theoretical ab initio calculations

Inorganica Chimica Acta ◽

10.1016/j.ica.2006.05.027 ◽

2006 ◽

Vol 359 (14) ◽

pp. 4493-4502 ◽

Author(s):

Jens Abildgaard ◽

Poul Erik Hansen ◽

Jens Josephsen ◽

Bjarke K.V. Hansen ◽

Henning Osholm Sørensen ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Synthesis And Characterization ◽

Coordination Geometry ◽

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Characterization of the Metal−Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp030305a ◽

2003 ◽

Vol 107 (43) ◽

pp. 11893-11899 ◽

Author(s):

Björn Herschend ◽

Kersti Hermansson ◽

Maria Alfredsson ◽

Yuri F. Zhukovskii ◽

Eugene A. Kotomin ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

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Characterization of Aromatic−Amide(Side-Chain) Interactions in Proteins through Systematic ab Initio Calculations and Data Mining Analyses

The Journal of Physical Chemistry A ◽

10.1021/jp993381f ◽

2000 ◽

Vol 104 (19) ◽

pp. 4521-4532 ◽

Author(s):

Guilin Duan ◽

Vedene H. Smith, ◽

Donald F. Weaver

Keyword(s):

Data Mining ◽

Ab Initio Calculations ◽

Ab Initio ◽

Aromatic Amide ◽

Amide Side Chain

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Magneto-Structural Characterization of Metallocene-Bridged Nitronyl Nitroxide Diradicals by X-Ray, Magnetic Measurements, Solid-state NMR Spectroscopy, and Ab Initio Calculations

Chemistry - A European Journal ◽

10.1002/chem.200490048 ◽

2004 ◽

Vol 10 (14) ◽

pp. 3354-3354

Author(s):

Christian Sporer ◽

Henrike Heise ◽

Klaus Wurst ◽

Daniel Ruiz-Molina ◽

Holger Kopacka ◽

...

Keyword(s):

Solid State ◽

Nmr Spectroscopy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Characterization ◽

Solid State Nmr ◽

Magnetic Measurements ◽

Nitronyl Nitroxide ◽

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Ab initio calculations on monohalogenophosphanes PH2X (X=F,Cl,Br,I), and experimental detection and characterization of PH2F and PH2Cl by high resolution infrared spectroscopy

The Journal of Chemical Physics ◽

10.1063/1.468460 ◽

1994 ◽

Vol 101 (7) ◽

pp. 5585-5595 ◽

Author(s):

H. Beckers ◽

H. Bürger ◽

R. Kuna ◽

M. Paplewski ◽

W. Thiel

Keyword(s):

Infrared Spectroscopy ◽

High Resolution ◽

Ab Initio Calculations ◽

Ab Initio ◽

Experimental Detection

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Structural, Electronic and Optical Characterization of ZnO Thin Film-Seeded Platforms for ZnO Nanostructures: Sol–Gel Method Versus Ab Initio Calculations

Journal of Electronic Materials ◽

10.1007/s11664-019-07303-6 ◽

2019 ◽

Vol 48 (8) ◽

pp. 5028-5038 ◽

Author(s):

Qais M. Al-Bataineh ◽

A. M. Alsaad ◽

A. A. Ahmad ◽

A. Al-Sawalmih

Keyword(s):

Thin Film ◽

Ab Initio Calculations ◽

Ab Initio ◽

Sol Gel ◽

Optical Characterization ◽

Zno Thin Film ◽

Zno Nanostructures ◽

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Ab initio calculations on large molecules using molecular fragments. Characterization of the zwitterion of glycine

Theoretica Chimica Acta ◽

10.1007/bf00527440 ◽

1973 ◽

Vol 31 (1) ◽

pp. 75-82 ◽

Author(s):

Lester L. Shipman ◽

Ralph E. Christoffersen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Fragments ◽

Large Molecules

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Characterization of adsorbed water in MIL-53(Al) by FTIR spectroscopy and ab-initio calculations

The Journal of Chemical Physics ◽

10.1063/1.4914903 ◽

2015 ◽

Vol 142 (12) ◽

pp. 124702 ◽

Author(s):

J. M. Salazar ◽

G. Weber ◽

J. M. Simon ◽

I. Bezverkhyy ◽

J. P. Bellat

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Ftir Spectroscopy ◽

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