Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra: The Carbon 1s Core–Electron Binding Energies of Ethanol–Water Solutions

T. Löytynoja; J. Niskanen; K. Jänkälä; O. Vahtras; Z. Rinkevicius; H. Ågren

doi:10.1021/jp506410w

Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra: The Carbon 1s Core–Electron Binding Energies of Ethanol–Water Solutions

The Journal of Physical Chemistry B ◽

10.1021/jp506410w ◽

2014 ◽

Vol 118 (46) ◽

pp. 13217-13225 ◽

Cited By ~ 6

Author(s):

T. Löytynoja ◽

J. Niskanen ◽

K. Jänkälä ◽

O. Vahtras ◽

Z. Rinkevicius ◽

...

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Binding Energies ◽

Photoelectron Spectra ◽

Core Electron ◽

Water Solutions ◽

Electron Binding Energies ◽

Electron Binding

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Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface

The Journal of Chemical Physics ◽

10.1063/1.4956449 ◽

2016 ◽

Vol 145 (2) ◽

pp. 024703 ◽

Cited By ~ 5

Author(s):

T. Löytynoja ◽

X. Li ◽

K. Jänkälä ◽

Z. Rinkevicius ◽

H. Ågren

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Binding Energies ◽

Core Electron ◽

Methyl Nitrite ◽

Electron Binding Energies ◽

Electron Binding

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X-ray photoelectron spectra of inorganic molecules. 22. Halogen core electron binding energies of low oxidation state molybdenum bromide and molybdenum iodide clusters and niobium and tantalum chlorides containing the [M6Cl12]n+ cores

Inorganic Chemistry ◽

10.1021/ic50192a063 ◽

1979 ◽

Vol 18 (2) ◽

pp. 484-488 ◽

Cited By ~ 24

Author(s):

S. A. Best ◽

R. A. Walton

Keyword(s):

Oxidation State ◽

Binding Energies ◽

Photoelectron Spectra ◽

Core Electron ◽

X Ray ◽

Low Oxidation State ◽

Inorganic Molecules ◽

Electron Binding Energies ◽

Electron Binding

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X-ray photoelectron spectra of inorganic molecules. 31. Satellite structure associated with the core-electron binding energies of alkyl and aryl isocyanide complexes of the transition metals

Inorganic Chemistry ◽

10.1021/ic00137a047 ◽

1982 ◽

Vol 21 (7) ◽

pp. 2791-2796 ◽

Cited By ~ 11

Author(s):

W. S. Mialki ◽

R. A. Walton

Keyword(s):

Transition Metals ◽

Binding Energies ◽

Photoelectron Spectra ◽

Core Electron ◽

Satellite Structure ◽

X Ray ◽

The Core ◽

Inorganic Molecules ◽

Electron Binding Energies ◽

Electron Binding

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STRUCTURAL EFFECTS ON CORE ELECTRON BINDING ENERGIES AND X-RAY PHOTOELECTRON SPECTRA

Photoelectron Spectroscopy ◽

10.1016/b978-0-08-016910-1.50008-9 ◽

1972 ◽

pp. 102-117

Author(s):

A.D. BAKER ◽

D. BETTERIDGE

Keyword(s):

Binding Energies ◽

Photoelectron Spectra ◽

Structural Effects ◽

Core Electron ◽

X Ray ◽

Electron Binding Energies ◽

Electron Binding

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Hybrid density functional–molecular mechanics calculations for core-electron binding energies of glycine in water solution

Physical Chemistry Chemical Physics ◽

10.1039/c2cp43264a ◽

2013 ◽

Vol 15 (1) ◽

pp. 244-254 ◽

Cited By ~ 11

Author(s):

Johannes Niskanen ◽

N. Arul Murugan ◽

Zilvinas Rinkevicius ◽

Olav Vahtras ◽

Cui Li ◽

...

Keyword(s):

Molecular Mechanics ◽

Density Functional ◽

Water Solution ◽

Binding Energies ◽

Molecular Mechanics Calculations ◽

Core Electron ◽

Hybrid Density Functional ◽

Electron Binding Energies ◽

Electron Binding

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ChemInform Abstract: X-RAY PHOTOELECTRON SPECTRA OF INORGANIC MOLECULES. 31. SATELLITE STRUCTURE ASSOCIATED WITH THE CORE-ELECTRON BINDING ENERGIES OF ALKYL AND ARYL ISOCYANIDE COMPLEXES OF THE TRANSITION METALS

Chemischer Informationsdienst ◽

10.1002/chin.198240041 ◽

1982 ◽

Vol 13 (40) ◽

Author(s):

W. S. MIALKI ◽

R. A. WALTON

Keyword(s):

Transition Metals ◽

Binding Energies ◽

Photoelectron Spectra ◽

Core Electron ◽

Satellite Structure ◽

X Ray ◽

The Core ◽

Inorganic Molecules ◽

Electron Binding Energies ◽

Electron Binding

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New method for the estimation of dissociation energies and its application to the correlation of core-electron binding energies obtained from x-ray photoelectron spectra

Journal of the American Chemical Society ◽

10.1021/ja00714a004 ◽

1970 ◽

Vol 92 (11) ◽

pp. 3260-3265 ◽

Cited By ~ 33

Author(s):

William L. Jolly

Keyword(s):

Binding Energies ◽

Photoelectron Spectra ◽

New Method ◽

Core Electron ◽

X Ray ◽

Dissociation Energies ◽

Electron Binding Energies ◽

Electron Binding

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Cluster growth and core-electron binding energies in supported metal clusters

Physical Review B ◽

10.1103/physrevb.37.844 ◽

1988 ◽

Vol 37 (2) ◽

pp. 844-847 ◽

Cited By ~ 190

Author(s):

G. K. Wertheim ◽

S. B. DiCenzo

Keyword(s):

Metal Clusters ◽

Binding Energies ◽

Cluster Growth ◽

Core Electron ◽

Supported Metal Clusters ◽

Electron Binding Energies ◽

Supported Metal ◽

Electron Binding

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Prediction of core electron binding energies with a four-parameter equation

Journal of the American Chemical Society ◽

10.1021/ja00437a013 ◽

1976 ◽

Vol 98 (21) ◽

pp. 6500-6504 ◽

Cited By ~ 20

Author(s):

William L. Jolly ◽

Albert A. Bakke

Keyword(s):

Binding Energies ◽

Core Electron ◽

Parameter Equation ◽

Electron Binding Energies ◽

Electron Binding

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Ab initio calculation of core-electron binding energies in small molecules

Chemical Physics Letters ◽

10.1016/0009-2614(85)87033-0 ◽

1985 ◽

Vol 120 (2) ◽

pp. 163-166 ◽

Cited By ~ 5

Author(s):

P.K. Mukherjee ◽

D.P. Chong

Keyword(s):

Ab Initio ◽

Small Molecules ◽

Ab Initio Calculation ◽

Binding Energies ◽

Core Electron ◽

Electron Binding Energies ◽

Electron Binding

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