Scuseria GE - Search Results

1

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities.

Bulik IW, Zaleśny R, Bartkowiak W, Luis JM, Kirtman B, Scuseria GE, Avramopoulos A, Reis H, Papadopoulos MG. Bulik IW, et al. Among authors: scuseria ge. J Comput Chem. 2013 Jul 30;34(20):1775-84. doi: 10.1002/jcc.23316. Epub 2013 May 16. J Comput Chem. 2013. PMID: 23677638

2

Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems.

Izmaylov AF, Brothers EN, Scuseria GE. Izmaylov AF, et al. Among authors: scuseria ge. J Chem Phys. 2006 Dec 14;125(22):224105. doi: 10.1063/1.2404667. J Chem Phys. 2006. PMID: 17176132

3

Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems.

Izmaylov AF, Scuseria GE. Izmaylov AF, et al. Among authors: scuseria ge. Phys Chem Chem Phys. 2008 Jun 21;10(23):3421-9. doi: 10.1039/b803274m. Epub 2008 May 14. Phys Chem Chem Phys. 2008. PMID: 18535725

4

Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.

Janesko BG, Scuseria GE. Janesko BG, et al. Among authors: scuseria ge. J Chem Phys. 2008 Jun 28;128(24):244112. doi: 10.1063/1.2940738. J Chem Phys. 2008. PMID: 18601322 Free PMC article.

5

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities.

Jiménez-Hoyos CA, Janesko BG, Scuseria GE. Jiménez-Hoyos CA, et al. Among authors: scuseria ge. Phys Chem Chem Phys. 2008 Nov 28;10(44):6621-9. doi: 10.1039/b810877c. Epub 2008 Oct 1. Phys Chem Chem Phys. 2008. PMID: 18989473 Free PMC article.

6

Range separation and local hybridization in density functional theory.

Henderson TM, Janesko BG, Scuseria GE. Henderson TM, et al. Among authors: scuseria ge. J Phys Chem A. 2008 Dec 11;112(49):12530-42. doi: 10.1021/jp806573k. J Phys Chem A. 2008. PMID: 19006280 Free PMC article. Review.

7

Enhanced enthalpies of formation from density functional theory through molecular reference states.

Brothers EN, Scuseria GE. Brothers EN, et al. Among authors: scuseria ge. J Phys Chem A. 2008 Dec 25;112(51):13706-11. doi: 10.1021/jp8061652. J Phys Chem A. 2008. PMID: 19032054

8

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence.

Sun J, Haunschild R, Xiao B, Bulik IW, Scuseria GE, Perdew JP. Sun J, et al. Among authors: scuseria ge. J Chem Phys. 2013 Jan 28;138(4):044113. doi: 10.1063/1.4789414. J Chem Phys. 2013. PMID: 23387574

9

Particle-particle and quasiparticle random phase approximations: connections to coupled cluster theory.

Scuseria GE, Henderson TM, Bulik IW. Scuseria GE, et al. J Chem Phys. 2013 Sep 14;139(10):104113. doi: 10.1063/1.4820557. J Chem Phys. 2013. PMID: 24050334

10

Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration.

Cui Y, Bulik IW, Jiménez-Hoyos CA, Henderson TM, Scuseria GE. Cui Y, et al. Among authors: scuseria ge. J Chem Phys. 2013 Oct 21;139(15):154107. doi: 10.1063/1.4824905. J Chem Phys. 2013. PMID: 24160500

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