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51

Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U 3 O 8

Wen, Xiao-Dong, Martin, Richard L, Scuseria, Gustavo E, Rudin, Sven P, Batista, Enrique R, Burrell, Anthony K

Journal:

Journal of Physics Condensed Matter

Year:

2013

Language:

english

File:

PDF, 788 KB

english, 2013

52

Electronic Structure of Sc@C60: An ab Initio Theoretical Study

Guo, Ting, Odom, Gregory K., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 1.17 MB

english, 1994

53

Bounding the extrapolated correlation energy using Padé approximants

Srinivasan S. Iyengar, Gustavo E. Scuseria, Andreas Savin

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 245 KB

english, 2000

54

Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory

Lindsay E. Roy, Tomasz Durakiewicz, Richard L. Martin, Juan E. Peralta, Gustavo E. Scuseria, Cliff G. Olson, John J. Joyce, Ela Guziewicz

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 438 KB

english, 2008

55

Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems

Jordi Mestres, Gustavo E. Scuseria

Journal:

Journal of Computational Chemistry

Year:

1995

Language:

english

File:

PDF, 1015 KB

english, 1995

56

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

Iyengar, Srinivasan S., Schlegel, H. Bernhard, Millam, John M., A. Voth, Gregory, Scuseria, Gustavo E., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 360 KB

english, 2001

57

Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional

Perdew, John P., Tao, Jianmin, Staroverov, Viktor N., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 472 KB

english, 2004

58

Linear Scaling Density Functional Calculations with Gaussian Orbitals

Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 199 KB

english, 1999

59

Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO

El-Mellouhi, Fedwa, Brothers, Edward N., Lucero, Melissa J., Scuseria, Gustavo E.

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 2.12 MB

english, 2013

60

The dipole moment of carbon monoxide

Scuseria, Gustavo E., Miller, Michael D., Jensen, Frank, Geertsen, Jan

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 472 KB

english, 1991

61

Photochromic and nonlinear optical properties of fulgides: A density functional theory study

Garza, Alejandro J., Osman, Osman I., Wazzan, Nuha A., Khan, Sher B., Scuseria, Gustavo E., Asiri, Abdullah M.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 464 KB

english, 2013

62

Fluorinated single-wall carbon nanotubes

Kudin, Konstantin N., Bettinger, Holger F., Scuseria, Gustavo E.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 703 KB

english, 2001

63

High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals

Staroverov, Viktor N., Scuseria, Gustavo E., Perdew, John P., Davidson, Ernest R., Katriel, Jacob

Journal:

Physical Review A

Year:

2006

Language:

english

File:

PDF, 95 KB

english, 2006

64

Linear scaling density matrix search based on sign matrices

Németh, Károly, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 329 KB

english, 2000

65

A redundant internal coordinate algorithm for optimization of periodic systems

Kudin, Konstantin N., Scuseria, Gustavo E., Schlegel, H. Bernhard

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 327 KB

english, 2001

66

Thermochemistry of Fluorinated Single Wall Carbon Nanotubes

Bettinger, Holger F., Kudin, Konstantin N., Scuseria, Gustavo E.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 110 KB

english, 2001

67

Assessment of a density functional with full exact exchange and balanced non-locality of correlation

Jiménez-Hoyos, Carlos A., Janesko, Benjamin G., Scuseria, Gustavo E., Staroverov, Viktor N., Perdew, John P.

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 247 KB

english, 2009

68

Hybrid functionals including random phase approximation correlation and second-order screened exchange

Paier, Joachim, Janesko, Benjamin G., Henderson, Thomas M., Scuseria, Gustavo E., Grüneis, Andreas, Kresse, Georg

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 693 KB

english, 2010

69

Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functionals

Staroverov, Viktor N., Scuseria, Gustavo E., Perdew, John P., Tao, Jianmin, Davidson, Ernest R.

Journal:

Physical Review A

Year:

2004

Language:

english

File:

PDF, 97 KB

english, 2004

70

Assessment of correlation energies based on the random-phase approximation

Paier, Joachim, Ren, Xinguo, Rinke, Patrick, Scuseria, Gustavo E, Grüneis, Andreas, Kresse, Georg, Scheffler, Matthias

Journal:

New Journal of Physics

Year:

2012

Language:

english

File:

PDF, 178 KB

english, 2012

71

Singlet-paired coupled cluster theory for open shells

Gomez, John A., Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 414 KB

english, 2016

72

Thermofield theory for finite-temperature coupled cluster

Harsha, Gaurav, Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 618 KB

english, 2019

73

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

74

Chalcogenide Exchange Reaction of [RGa(μ3-Te)]4with Elemental Sulfur and Selenium: A Density Functional Theory Study

Bradley D. Fahlman, Andrew D. Daniels, Gustavo E. Scuseria, Andrew R. Barron

Journal:

Journal of Cluster Science

Year:

2002

Language:

english

File:

PDF, 149 KB

english, 2002

75

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

Scuseria, Gustavo E., Henderson, Thomas M., Sorensen, Danny C.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 317 KB

english, 2008

76

Electronic structure of copper phthalocyanine: A comparative density functional theory study

Marom, Noa, Hod, Oded, Scuseria, Gustavo E., Kronik, Leeor

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 811 KB

english, 2008

77

Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials

Lucero, Melissa, Aguilera, Irene, Diaconu, Cristian, Palacios, Pablo, Wahnón, Perla, Scuseria, Gustavo

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 1.38 MB

english, 2011

78

Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals

Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.37 MB

english, 2009

79

Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides

Prodan, Ionut D., Scuseria, Gustavo E., Martin, Richard L.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 1.14 MB

english, 2006

80

A new correlation functional based on analysis of the Colle–Salvetti functional

Imamura, Yutaka, Scuseria, Gustavo E., Martin, Richard M.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 437 KB

english, 2002

81

Long-range-corrected hybrids including random phase approximation correlation

Janesko, Benjamin G., Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 413 KB

english, 2009

82

Structure and Magnetic Properties of Nitroxide Molecular Crystals by Density Functional Calculations Employing Periodic Boundary Conditions

Improta, Roberto, Kudin, Konstantin N., Scuseria, Gustavo E., Barone, Vincenzo

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 137 KB

english, 2002

83

Enhanced Enthalpies of Formation from Density Functional Theory through Molecular Reference States

Brothers, Edward N., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 95 KB

english, 2008

84

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole

Weintraub, Elon, Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 486 KB

english, 2009

85

Stability of Hemi-Bonded vs Proton-Transferred Structures of (H 2 O) 2+ , (H 2 S) 2+ , and (H 2 Se) 2+ Studied with Projected Hartree–Fock Methods

Stein, Tamar, Jiménez-Hoyos, Carlos A., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 381 KB

english, 2014

86

Developments in Theoretical Chemistry

McCoy, Anne B., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 137 KB

english, 2014

87

Ab initio theoretical study of arsine and trimethylgallium: The formation of GaAs by a stable adduct

Graves, Richard M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 882 KB

english, 1992

88

On the equivalence of LIST and DIIS methods for convergence acceleration

Garza, Alejandro J., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 270 KB

english, 2015

89

Ab initio theoretical study of the ethynyl radical + carbon monoxide reaction and the HC2CO radical

Tomasic, Zdenko A., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry

Year:

1991

Language:

english

File:

PDF, 460 KB

english, 1991

90

Tensor-structured coupled cluster theory

Schutski, Roman, Zhao, Jinmo, Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 760 KB

english, 2017

91

Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method

Staroverov, Viktor N., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 369 KB

english, 2002

92

Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation

Irelan, Robert M., Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 744 KB

english, 2011

93

Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction

Csonka, Gábor I., Vydrov, Oleg A., Scuseria, Gustavo E., Ruzsinszky, Adrienn, Perdew, John P.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 661 KB

english, 2007

94

Rotational Rehybridization and the High Temperature Phase of UC 2

Wen, Xiao-Dong, Rudin, Sven P., Batista, Enrique R., Clark, David L., Scuseria, Gustavo E., Martin, Richard L.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 4.06 MB

english, 2012

95

All-Electron Hybrid Density Functional Calculations on UF n and UCl n ( n = 1−6)

Peralta, Juan E., Batista, Enrique R., Scuseria, Gustavo E., Martin, Richard L.

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 49 KB

english, 2005

96

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

Li, Xiaosong, Millam, John M., Scuseria, Gustavo E., Frisch, Michael J., Schlegel, H. Bernhard

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 258 KB

english, 2003

97

Comparison of coupled-cluster results with a hybrid of Hartree–Fock and density functional theory

Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 505 KB

english, 1992

98

Functionals of quantities other than the electron density: Approximations to the exchange energy

Ernzerhof, Matthias, Maximoff, Sergey N., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 294 KB

english, 2002

99

The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques

Izmaylov, Artur F., Staroverov, Viktor N., Scuseria, Gustavo E., Davidson, Ernest R., Stoltz, Gabriel, Cancès, Eric

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 141 KB

english, 2007

100

Projected quasiparticle theory for molecular electronic structure

Scuseria, Gustavo E., Jiménez-Hoyos, Carlos A., Henderson, Thomas M., Samanta, Kousik, Ellis, Jason K.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 466 KB

english, 2011

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