G.E. Scuseria: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

51

Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method

R. H. Contreras, A. R. Engelmann, G. E. Scuseria, J. C. Facelli

Journal:

Magnetic Resonance in Chemistry

Year:

1980

Language:

english

File:

PDF, 542 KB

english, 1980

52

Theoretical additivity in multipath 13C, 1H coupling constants

R. H. Contreras, G. E. Scuseria

Journal:

Magnetic Resonance in Chemistry

Year:

1984

Language:

english

File:

PDF, 393 KB

english, 1984

53

Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions

Gustavo E. Scuseria, Rubén H. Contreras

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 353 KB

english, 1982

54

Transmission of spin—spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator

G.E. Scuseria, J.C. Facelli, R.H. Contreras, A.R. Engelmann

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 289 KB

english, 1983

55

A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants

M.A. Natiello, G.E. Scuseria, R.H. Contreras

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 318 KB

english, 1984

56

Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds

Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 511 KB

english, 1986

57

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

Timothy J. Lee, Gustavo E. Scuseria, Julia E. Rice, Andrew C. Scheiner, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 533 KB

english, 1987

58

The optimization of molecular orbitals for coupled cluster wavefunctions

Gustavo E. Scuseria, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 434 KB

english, 1987

59

The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory

Henrik Koch, Gustavo E. Scuseria, Andrew C. Scheiner, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 405 KB

english, 1988

60

The dipole polarizability of Li−

S. Canuto, W. Duch, J. Geertsen, F. Müller-Plathe, J. Oddershede, G.E. Scuseria

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 600 KB

english, 1988

61

Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications

Gustavo E. Scuseria, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 677 KB

english, 1988

62

Ab initio theoretical study of methyl diazene and formaldehyde hydrazone employing the coupled cluster method

Zdenko A. Tomašić, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 388 KB

english, 1990

63

The equilibrium geometry of C60 as predicted by second-order (MP2) perturbation theory

Macro Häser, Jan Almlöf, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 345 KB

english, 1991

64

The equilibrium structure of C70. An ab initio Hartree-Fock study

Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 441 KB

english, 1991

65

An ab initio study of the C78 fullerene isomers

John R. Colt, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 683 KB

english, 1992

66

Exo-fluorinated C60F60 has Ih symmetry

Gustavo E. Scuseria, Gregory K. Odom

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 265 KB

english, 1992

67

Ab initio calculations of tetrahedral hydrogenated buckminsterfullerene

Ting Guo, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 396 KB

english, 1992

68

A theoretical study of buckminsterfullerene reaction products: C60+C60

Douglas L. Strout, Robert L. Murry, Chunhui Xu, Wade C. Eckhoff, Gregory K. Odom, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 630 KB

english, 1993

69

The electronic structure of Ca@C60

L.S. Wang, J.M. Alford, Y. Chai, M. Diener, J. Zhang, S.M. McClure, T. Guo, G.E. Scuseria, R.E. Smalley

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 582 KB

english, 1993

70

A theoretical study of the C2 fragmentation energy of C60 and C70

Wade C. Eckhoff, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 519 KB

english, 1993

71

Carbon cluster ion drift mobilities. The importance of geometry and vibrational effects

Lewis D. Book, Chunhui Xu, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 529 KB

english, 1994

72

An alternative expression for the perturbative triples correction to Brueckner coupled-cluster doubles theory

Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 551 KB

english, 1994

73

The equilibrium structures of giant fullerenes: faceted or spherical shape? An ab initio Hartree-Fock study of icosahedral C240 and C540

Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 385 KB

english, 1995

74

An ab initio study of VC: a comparison of different levels of theory including density functional methods

Robert G.A.R. Maclagan, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 291 KB

english, 1996

75

An O(N) tight-binding study of carbon clusters up to C8640: the geometrical shape of the giant icosahedral fullerenes

Chun Hui Xu, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 610 KB

english, 1996

76

The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants

Alejandro R Engelmann, Gustavo E Scuseria, Rubén H Contreras

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 610 KB

english, 1969

77

Nuclear spin-spin coupling in the methane isotopomers

Jan Geertsen, Jens Oddershede, W.T Raynes, Gustavo E Scuseria

Journal:

Journal of Magnetic Resonance (1969)

Year:

1969

Language:

english

File:

PDF, 908 KB

english, 1969

78

The contribution of molecular vibrations to calculated spin—spin coupling constants: A comparison of different commonly-used methods

J.C. Facelli, R.H. Contreras, G.E. Scuseria, A.R. Engelmann

Journal:

Journal of Molecular Structure

Year:

1979

Language:

english

File:

PDF, 340 KB

english, 1979

79

Theoretical studies of fullerene annealing and fragmentation

Robert L. Murry, Douglas L. Strout, Gustavo E. Scuseria

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1994

Language:

english

File:

PDF, 1.44 MB

english, 1994

80

A systematics study of the AB initio diamagnetic spin-orbital contribution to calculated spin-spin coupling constants

Gustavo E. Scuseria

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 941 KB

english, 1986

81

Vibrational frequencies and geometries for the open HF trimer

Gustavo E. Scuseria, Henry F. Schaefer III

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 445 KB

english, 1986

82

Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube

Verónica Barone, Jochen Heyd, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004

83

Nuclear magnetic resonance shielding tensors calculated with kinetic energy density-dependent exchange-correlation functionals

Sergey N. Maximoff, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

84

Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory

Eric A. Perpète, Denis Jacquemin, Carlo Adamo, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 191 KB

english, 2008

85

The screened hybrid density functional study of metallic thorium carbide

Ivan S. Lim, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 199 KB

english, 2008

86

Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

Denis Jacquemin, Eric A. Perpète, Gustavo E. Scuseria, Ilaria Ciofini, Carlo Adamo

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 190 KB

english, 2008

87

A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium

M.T. Butterfield, T. Durakiewicz, I.D. Prodan, G.E. Scuseria, E. Guziewicz, J.A. Sordo, K.N. Kudin, R.L. Martin, J.J. Joyce, A.J. Arko, K.S. Graham, D.P. Moore, L.A. Morales

Journal:

Surface Science

Year:

2006

Language:

english

File:

PDF, 141 KB

english, 2006

88

The infrared vibrational spectra of the two major C84 isomers

Holger F. Bettinger, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 212 KB

english, 2000

89

Purification of the first-order density matrix using steepest descent and Newton–Raphson methods

Ramiro Pino, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 98 KB

english, 2002

90

Pathways for the thermally induced dehydrogenation of C60H2

Holger F. Bettinger, Angela D. Rabuck, Gustavo E. Scuseria, Nai-Xing Wang, Vladislav A. Litosh, Rajesh K. Saini, W.E. Billups

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 127 KB

english, 2002

91

Single wall carbon nanotubes density of states: comparison of experiment and theory

Pavel V. Avramov, Konstantin N. Kudin, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 104 KB

english, 2003

92

Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

Juan E. Peralta, Gustavo E. Scuseria, James R. Cheeseman, Michael J. Frisch

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 163 KB

english, 2003

93

Diatomic chromium (Cr2): application of the coupled cluster method including all single and double excitation (CCSD)

Gustavo E. Scuseria, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 216 KB

english, 1990

94

C240 — The most chemically inert fullerene?

R.C. Haddon, G.E. Scuseria, R.E. Smalley

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 329 KB

english, 1997

95

A fast multipole method for periodic systems with arbitrary unit cell geometries

Konstantin N Kudin, Gustavo E Scuseria

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 114 KB

english, 1998

96

C2 fragmentation energy of C60 revisited: theory disagrees with most experiments

A.Daniel Boese, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 61 KB

english, 1998

97

Some new structures of C28

Stefan Portmann, John M Galbraith, Henry F Schaefer, Gustavo E Scuseria, Hans Peter Lüthi

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 192 KB

english, 1999

98

Extrapolating the correlation energy

Philippe Y. Ayala, Gustavo E. Scuseria, Andreas Savin

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 125 KB

english, 1999

99

Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases

Angela D Rabuck, Gustavo E Scuseria

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 176 KB

english, 1999

100

Performance of a kinetic energy density-dependent functional (VSXC) for predicting vibrational frequencies

Juanita Jaramillo, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 71 KB

english, 1999