Head-Gordon M - Search Results

1

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States.

Carter-Fenk K, Cunha LA, Arias-Martinez JE, Head-Gordon M. Carter-Fenk K, et al. J Phys Chem Lett. 2022 Oct 20;13(41):9664-9672. doi: 10.1021/acs.jpclett.2c02564. Epub 2022 Oct 10. J Phys Chem Lett. 2022. PMID: 36215404

2

Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field.

Beran GJ, Austin B, Sodt A, Head-Gordon M. Beran GJ, et al. J Phys Chem A. 2005 Oct 13;109(40):9183-92. doi: 10.1021/jp053780c. J Phys Chem A. 2005. PMID: 16332028

3

Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions.

Lochan RC, Jung Y, Head-Gordon M. Lochan RC, et al. J Phys Chem A. 2005 Aug 25;109(33):7598-605. doi: 10.1021/jp0514426. J Phys Chem A. 2005. PMID: 16834130

4

A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2.

Khaliullin RZ, Bell AT, Head-Gordon M. Khaliullin RZ, et al. J Phys Chem B. 2005 Sep 29;109(38):17984-92. doi: 10.1021/jp058162a. J Phys Chem B. 2005. PMID: 16853308

5

Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods.

Rhee YM, Head-Gordon M. Rhee YM, et al. J Phys Chem A. 2007 Jun 21;111(24):5314-26. doi: 10.1021/jp068409j. Epub 2007 May 24. J Phys Chem A. 2007. PMID: 17521172

6

Semiempirical double-hybrid density functional with improved description of long-range correlation.

Benighaus T, DiStasio RA Jr, Lochan RC, Chai JD, Head-Gordon M. Benighaus T, et al. J Phys Chem A. 2008 Mar 27;112(12):2702-12. doi: 10.1021/jp710439w. Epub 2008 Mar 5. J Phys Chem A. 2008. PMID: 18318517

7

Direct observation of photoinduced bent nitrosyl excited-state complexes.

Sawyer KR, Steele RP, Glascoe EA, Cahoon JF, Schlegel JP, Head-Gordon M, Harris CB. Sawyer KR, et al. J Phys Chem A. 2008 Sep 18;112(37):8505-14. doi: 10.1021/jp802705w. Epub 2008 Aug 27. J Phys Chem A. 2008. PMID: 18729431 Free article.

8

Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphenanthrene.

Rhee YM, Casanova D, Head-Gordon M. Rhee YM, et al. J Phys Chem A. 2009 Oct 1;113(39):10564-76. doi: 10.1021/jp903659u. J Phys Chem A. 2009. PMID: 19736963

9

Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods.

Lawler KV, Small DW, Head-Gordon M. Lawler KV, et al. J Phys Chem A. 2010 Mar 4;114(8):2930-8. doi: 10.1021/jp911009f. J Phys Chem A. 2010. PMID: 20141227

10

Ab initio calculations on the electronically excited states of small helium clusters.

Closser KD, Head-Gordon M. Closser KD, et al. J Phys Chem A. 2010 Aug 12;114(31):8023-32. doi: 10.1021/jp103532q. J Phys Chem A. 2010. PMID: 20684573

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