Gustavo E Scuseria: search on Z-Library

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1

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides

Wen, Xiao-Dong, Martin, Richard L., Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

Chemical Reviews

Year:

2013

Language:

english

File:

PDF, 23.41 MB

english, 2013

2

Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model

Rodríguez-Guzmán, R., Schmid, K. W., Jiménez-Hoyos, Carlos A., Scuseria, Gustavo E.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.82 MB

english, 2012

3

Hybrid functionals based on a screened Coulomb potential

Heyd, Jochen, Scuseria, Gustavo E., Ernzerhof, Matthias

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 402 KB

english, 2003

4

Electronic Structure and Stability of Semiconducting Graphene Nanoribbons

Barone, Verónica, Hod, Oded, Scuseria, Gustavo E.

Journal:

Year:

2006

Language:

english

File:

PDF, 239 KB

english, 2006

5

Density functional study of the infrared vibrational spectra of C70

R. Eric Stratmann, Gustavo E. Scuseria, Michael J. Frisch

Journal:

Journal of Raman Spectroscopy

Year:

1998

Language:

english

File:

PDF, 218 KB

english, 1998

6

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

Tao, Jianmin, Perdew, John, Staroverov, Viktor, Scuseria, Gustavo

Journal:

Physical Review Letters

Year:

2003

Language:

english

File:

PDF, 106 KB

english, 2003

7

Predicting Band Gaps with Hybrid Density Functionals

Garza, Alejandro J., Scuseria, Gustavo E.

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 592 KB

english, 2016

8

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

Ernzerhof, Matthias, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 376 KB

english, 1999

9

Hartree–Fock symmetry breaking around conical intersections

Jake, Lena C., Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.15 MB

english, 2018

10

Hybrid Density-Functional Theory and the Insulating Gap of

Kudin, Konstantin N., Scuseria, Gustavo E., Martin, Richard L.

Journal:

Physical Review Letters

Year:

2002

Language:

english

File:

PDF, 116 KB

english, 2002

11

Assessment of Density Functionals for Predicting One-Bond Carbon−Hydrogen NMR Spin−Spin Coupling Constants

Maximoff, Sergey N., Peralta, Juan E., Barone, Verónica, Scuseria, Gustavo E.

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 35 KB

english, 2005

12

Scalar relativistic all-electron density functional calculations on periodic systems

Peralta, Juan E., Uddin, Jamal, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 309 KB

english, 2005

13

Improving harmonic vibrational frequencies calculations in density functional theory

Stratmann, R. Eric, Burant, John C., Scuseria, Gustavo E., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 407 KB

english, 1997

14

Nuclear spin-spin coupling constant of hydrogen molecule with deuterium (HD)

Oddershede, Jens, Geertsen, Jan, Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 525 KB

english, 1988

15

Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?

Scuseria, Gustavo E., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 539 KB

english, 1989

16

Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations

Bates, Kevin R., Daniels, Andrew D., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 312 KB

english, 1998

17

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

Frédéric Labat, Claude Pouchan, Carlo Adamo, Gustavo E. Scuseria

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 319 KB

english, 2011

18

Analytic energy gradients for the Gaussian very fast multipole method (GvFMM)

John C. Burant, Matthew C. Strain, Gustavo E. Scuseria, Michael J. Frisch

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 490 KB

english, 1996

19

Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM)

John C. Burant, Matthew C. Strain, Gustavo E. Scuseria, Michael J. Frisch

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 544 KB

english, 1996

20

Perspective on “Inhomogeneous electron gas”

Matthias Ernzerhof, Gustavo E. Scuseria

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 87 KB

english, 2000

21

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Krukau, Aliaksandr V., Vydrov, Oleg A., Izmaylov, Artur F., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 346 KB

english, 2006

22

Potential energy curves for Mo 2 : multi-component symmetry-projected Hartree–Fock and beyond

Bytautas, Laimutis, Jiménez-Hoyos, Carlos A., Rodríguez-Guzmán, R., Scuseria, Gustavo E.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 279 KB

english, 2014

23

The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional

Adamo, Carlo, Ernzerhof, Matthias, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 303 KB

english, 2000

24

Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method

Gustavo E. Scuseria, Timothy J. Lee, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 370 KB

english, 1986

25

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids

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

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 139 KB

english, 2008

26

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

Izmaylov, Artur F., Scuseria, Gustavo E., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 410 KB

english, 2006

27

Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of nonorthogonal symmetry-projected Slater determinants

Rodríguez-Guzmán, R., Jiménez-Hoyos, Carlos A., Scuseria, Gustavo E.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 849 KB

english, 2014

28

Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory

Juanita Jaramillo, Gustavo E. Scuseria

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 108 KB

english, 2000

29

A coupled cluster study of the equilibrium bond distance in methane

Colt, John R., Scuseria, Gustavo E.

Journal:

Molecular Physics

Year:

1992

Language:

english

File:

PDF, 331 KB

english, 1992

30

Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals

Garza, Alejandro J., Osman, Osman Ibrahim, Wazzan, Nuha Ahmed, Khan, Sher Bahadar, Asiri, Abdullah Mohamed, Scuseria, Gustavo E.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 327 KB

english, 2014

31

Analytic energy gradient for the projected Hartree–Fock method

Schutski, Roman, Jiménez-Hoyos, Carlos A., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 482 KB

english, 2014

32

Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

Hermes, Matthew R., Dukelsky, Jorge, Scuseria, Gustavo E.

Journal:

Physical Review C

Year:

2017

Language:

english

File:

PDF, 855 KB

english, 2017

33

A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment

Garza, Alejandro J., Osman, Osman Ibrahim, Wazzan, Nuha Ahmed, Khan, Sher Bahadar, Asiri, Abdullah Mohamed, Scuseria, Gustavo E.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2014

Language:

english

File:

PDF, 688 KB

english, 2014

34

Chain-Length-Dependent Vibrational Resonances in Alkanethiol Self-Assembled Monolayers Observed on Plasmonic Nanoparticle Substrates

Levin, Carly S., Janesko, Benjamin G., Bardhan, Rizia, Scuseria, Gustavo E., Hartgerink, Jeffrey D., Halas, Naomi J.

Journal:

Year:

2006

Language:

english

File:

PDF, 125 KB

english, 2006

35

BN, and C nanoshell elasticity from ab initio computations

Kudin, Konstantin N., Scuseria, Gustavo E., Yakobson, Boris I.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 423 KB

english, 2001

36

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]

Heyd, Jochen, Scuseria, Gustavo E., Ernzerhof, Matthias

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 263 KB

english, 2006

37

An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations

Scuseria, Gustavo E., Janssen, Curtis L., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 789 KB

english, 1988

38

Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory

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

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 283 KB

english, 2007

39

A linear scaling method for Hartree–Fock exchange calculations of large molecules

Burant, John C., Scuseria, Gustavo E., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 338 KB

english, 1996

40

Role of sp 3 carbon and 7-membered rings in fullerene annealing and fragmentation

Murry, Robert L., Strout, Douglas L., Odom, Gregory K., Scuseria, Gustavo E.

Journal:

Year:

1993

File:

PDF, 456 KB

1993

41

Characterization of Six Isomers of [84]Fullerene C 84 by Electrochemistry, Electron Spin Resonance Spectroscopy, and Molecular Energy Levels Calculations

Azamar-Barrios, José Antonio, Dennis, T. John S., Sadhukan, Shaumo, Shinohara, Hisanori, Scuseria, Gustavo E., Pénicaud, Alain

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 122 KB

english, 2001

42

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

43

Thermodynamics of yield in boron nitride nanotubes

Dumitrică, Traian, Bettinger, Holger, Scuseria, Gustavo, Yakobson, Boris

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 743 KB

english, 2003

44

Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model

Adamo, Carlo, Scuseria, Gustavo E., Barone, Vincenzo

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 328 KB

english, 1999

45

The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

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

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 941 KB

english, 1987

46

Tests of functionals for systems with fractional electron number

Vydrov, Oleg A., Scuseria, Gustavo E., Perdew, John P.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 464 KB

english, 2007

47

Assessment and validation of a screened Coulomb hybrid density functional

Heyd, Jochen, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 332 KB

english, 2004

48

Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies

Scuseria, Gustavo E., Duran, Miguel., Maclagan, Robert G. A. R., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 811 KB

english, 1986

49

Electron correlation in solids via density embedding theory

Bulik, Ireneusz W., Chen, Weibing, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 665 KB

english, 2014

50

A coupled cluster study of the classical barrier height of the F+H2→FH+H reaction

Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.14 MB

english, 1991

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