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51

Studies of an Isolated15N–15N Spin Pair. Off-Angle Fast-Sample-Spinning NMR and Self-Consistent-Field Calculations for Diazo Systems

Robin Challoner, Robin K. Harris, John A. Tossell

Journal:

Journal of Magnetic Resonance

Year:

1997

Language:

english

File:

PDF, 197 KB

english, 1997

52

Second-Nearest-Neighbor Effects upon N NMR Shieldings in Models for Solid Si3N4and C3N4

Journal:

Journal of Magnetic Resonance

Year:

1997

Language:

english

File:

PDF, 120 KB

english, 1997

53

The Effects of Hydrolysis and Oligomerization upon the NMR Shieldings of Be+2and Al+3Species in Aqueous Solution

Journal:

Journal of Magnetic Resonance

Year:

1998

Language:

english

File:

PDF, 95 KB

english, 1998

54

X-ray photoelectron, X-ray emission and UV spectra of SiO2 calculated by the SCF Xα scattered wave method

J.A. Tossell, D.J. Vaughan, K.H. Johnson

Journal:

Chemical Physics Letters

Year:

1973

Language:

english

File:

PDF, 529 KB

english, 1973

55

Calculation of bond distances and cohesive energies for gaseous halides using the modified electron gas ionic model

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 379 KB

english, 1979

56

Molecular distortions and electron momentum distributions

J.A. Tossell, J.H. Moore, M.A. Coplan

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 190 KB

english, 1979

57

A SCF Xα MO study of the optical and Ti2p core photoemission spectra of TiCl4

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 332 KB

english, 1979

58

Ab initio coupled Hartree-Fock calculation of the 29Si NMR shielding constants in SiH4, Si2H6, Si2H4 and H2SiO

J.A. Tossell, Paolo Lazzeretti

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 431 KB

english, 1986

59

On the “sagging pattern” of29 Si NMR shieldings in the series SiHaFb, a+b = 4

J.A. Tossell, Paolo Lazzeretti

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 272 KB

english, 1986

60

Ab initio calculation of the 31P NMR shielding tensor for the series POaFb−(2a+b−5), a+b=4 and for HPO42−

J.A. Tossell, Paolo Lazzeretti

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 313 KB

english, 1987

61

Ab initio calculation of the structures, Raman frequencies and Zn NMR spectra of tetrahedral complexes of Zn2+

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 377 KB

english, 1990

62

The relationship between the inner-shell electron energy-loss spectra and the 29Si NMR spectra of the chlorosilanes, SiHxCl4−x. An interpretation of the trend in NMR shieldings

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 887 KB

english, 1994

63

Inner-shell electron excitation in the chlorosilanes

D.C. Winkler, J.H. Moore, J.A. Tossell

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 664 KB

english, 1994

64

Inner-shell electron excitation in the methylmethoxysilanes

D.C. Winkler, J.H. Moore, J.A. Tossell

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 615 KB

english, 1994

65

Mixed mode I/III displacement fields studied by simultaneous optical interferometry and optical tunneling

D.A. Tossell, K.H.G. Ashbee

Journal:

Engineering Fracture Mechanics

Year:

1988

Language:

english

File:

PDF, 1.01 MB

english, 1988

66

Near equivalence of axial and equatorial 19F NMR chemical shifts and NQR coupling constants in PF5

Paolo Lazzeretti, J.A Tossell

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 226 KB

english, 1969

67

Calculation of 33S NMR chemical shieldings for the polysulfur ions S22−, S42+, and S42− and for S2−, H2S, HS−, SO2, and SO42−

J.A Tossell, Paolo Lazzeretti, D.J Vaughan

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 245 KB

english, 1969

68

Ab initio calculation of 77Se NMR shielding constants in H2Se and SeF6 and other second-order properties of H2Se

J.A Tossell, P Lazzeretti

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 413 KB

english, 1969

69

Ab initio calculation of Ti NMR shieldings for titanium oxides and halides

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 567 KB

english, 1969

70

Molecular orbital studies of angular distortions resulting from tetrahedral edge sharing in silicon oxides, sulfides and hydrides

J.A. Tossell, G.V. Gibbs

Journal:

Journal of Molecular Structure

Year:

1976

Language:

english

File:

PDF, 1.05 MB

english, 1976

71

Molecular orbital interpretation of X-ray emission and esca spectral shifts in silicates

Journal:

Journal of Physics and Chemistry of Solids

Year:

1973

Language:

english

File:

PDF, 872 KB

english, 1973

72

The electronic structures of Mg, Al and Si in octahedral coordination with oxygen from SCF Xα MO calculations

Journal:

Journal of Physics and Chemistry of Solids

Year:

1975

Language:

english

File:

PDF, 1004 KB

english, 1975

73

SCF-Xα studies of the electronic structures of C, Si and Ge oxides

Journal:

Journal of Physics and Chemistry of Solids

Year:

1976

Language:

english

File:

PDF, 821 KB

english, 1976

74

Electronic structure of dichalcogenide and dipnictide anions

Journal:

Journal of Physics and Chemistry of Solids

Year:

1980

Language:

english

File:

PDF, 565 KB

english, 1980

75

SCF-Xα studies of the electronic structures of C, Si and Ge Oxides

Journal:

Solid State Communications

Year:

1976

Language:

english

File:

PDF, 127 KB

english, 1976

76

Electronic structure of dichalcogenide and dipnictide anions

Journal:

Solid State Communications

Year:

1980

Language:

english

File:

PDF, 988 KB

english, 1980

77

SCF-Xα MO studies of the x-ray spectra of CuO and ZnO

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 930 KB

english, 1976

78

The electron momentum distribution of molecular hydrogen

J.N. Migdall, M.A. Coplan, D.S. Hench, J.H. Moore, J.A. Tossell, V.H. Smith Jr., J.W. Liu

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 484 KB

english, 1981

79

Ab initio calculations of oxygen nuclear quadrupole coupling constants and oxygen and silicon NMR shielding constants in molecules containing SiO bonds

J.A. Tossell, Paolo Lazzeretti

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 776 KB

english, 1987

80

(e, 2e) Momentum spectroscopic study of the valence orbitals of hydrogen selenide

C.K. Subramaniam, M.A. Coplan, J.A. Tossell, J.H. Moore, K.T. Leung

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.17 MB

english, 1994

81

The lowest energy unoccupied molecular orbitals of the cyclopolysilanes: experimental and theoretical studies

J.A. Tossell, D.C. Winkler, J.H. Moore

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.02 MB

english, 1994

82

The electronic structures of the core and valence ion states of metal oxides

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1976

Language:

english

File:

PDF, 996 KB

english, 1976

83

A SCF-Xα MO study of core photoelectron shake-up satellites in MnF2 and MnI2

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1977

Language:

english

File:

PDF, 488 KB

english, 1977

84

Fourier analysis of spherically averaged momentum densities for some gaseous molecules

J.A. Tossell, J.H. Moore, M.A. Coplan

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1981

Language:

english

File:

PDF, 1021 KB

english, 1981

85

An SCF-Xα MO study of core photoemission satellites in gaseous TiI4, VCl4, RuO4 and NiCl2

Abha Gupta, J.A. Tossell

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1982

Language:

english

File:

PDF, 751 KB

english, 1982

86

Ab initio SCF MO and modified electron gas studies of electron deficient anions and ion pairs in mineral structures

Journal:

Year:

1985

Language:

english

File:

PDF, 512 KB

english, 1985

87

A theoretical study of the decomposition of gold (I) complexes

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 101 KB

english, 1998

88

Theoretical studies on metal thioarsenites and thioantimonides: synergistic interactions between transition metals and heavy metalloids

Journal:

Geochemical Transactions

Year:

2000

Language:

english

File:

PDF, 1.41 MB

english, 2000

89

Calculation of the visible-UV absorption spectra of hydrogen sulfide, bisulfide, polysulfides, and As and Sb sulfides, in aqueous solution

Journal:

Geochemical Transactions

Year:

2003

Language:

english

File:

PDF, 237 KB

english, 2003

90

Studies of molecular orbital momentum distributions by (e, 2e) spectroscopy

J. A. Tossell, J. H. Moore, M. A. Coplan

Journal:

International Journal of Quantum Chemistry

Year:

1984

Language:

english

File:

PDF, 565 KB

english, 1984

91

Studies of unoccupied orbitals of BF3 and BCL3 by electron transmission spectroscopy and multiple scattering Xα calculations

J. A. Tossell, J. H. Moore, J. K. Olthoff

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 514 KB

english, 1986

92

Using NMR shielding calculations to help determine local and midrange order in amorphous materials

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 805 KB

english, 1995

93

First principles quantum mechanical calculation of the electric dipole polarizabilities of the borate, carbonate, nitrate and related ions

Journal:

Physics and Chemistry of Minerals

Year:

1990

Language:

english

File:

PDF, 1.01 MB

english, 1990

94

Calculation of the effect of deprotonation on the Si NMR shielding for the series Si(OH)4to SiO44−

Journal:

Physics and Chemistry of Minerals

Year:

1991

Language:

english

File:

PDF, 747 KB

english, 1991

95

Calculation of the29Si NMR shielding tensor in forsterite

Journal:

Physics and Chemistry of Minerals

Year:

1992

Language:

english

File:

PDF, 465 KB

english, 1992

96

Ab initio calculations of17O andnT NMR parameters (nT=31P,29Si) in H3TOTH3dimers andT3O9trimeric rings

C. G. Lindsay, J. A. Tossell

Journal:

Physics and Chemistry of Minerals

Year:

1991

Language:

english

File:

PDF, 821 KB

english, 1991

97

A theoretical study of bond distances, X-ray spectra and electron density distributions in borate polyhedra

Abha Gupta, J. A. Tossell

Journal:

Physics and Chemistry of Minerals

Year:

1981

Language:

english

File:

PDF, 1.25 MB

english, 1981

98

Molecular orbital studies of geometries and spectra of minerals and inorganic compounds

J. A. Tossell, G. V. Gibbs

Journal:

Physics and Chemistry of Minerals

Year:

1977

Language:

english

File:

PDF, 1.89 MB

english, 1977

99

A qualitative MO model for bridging bond angle variations in minerals

Journal:

Physics and Chemistry of Minerals

Year:

1984

Language:

english

File:

PDF, 409 KB

english, 1984

100

A reinterpretation of the electronic structures of FeAs2and related minerals

Journal:

Physics and Chemistry of Minerals

Year:

1984

Language:

english

File:

PDF, 662 KB

english, 1984