Head-Gordon M - Search Results

1

Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment.

Small DW, Head-Gordon M. Small DW, et al. J Chem Phys. 2007 Aug 14;127(6):064102. doi: 10.1063/1.2752812. J Chem Phys. 2007. PMID: 17705583

2

Extracting dominant pair correlations from many-body wave functions.

Beran GJ, Head-Gordon M. Beran GJ, et al. J Chem Phys. 2004 Jul 1;121(1):78-88. doi: 10.1063/1.1756860. J Chem Phys. 2004. PMID: 15260524

3

An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations.

Liang W, Head-Gordon M. Liang W, et al. J Chem Phys. 2004 Jun 8;120(22):10379-84. doi: 10.1063/1.1729870. J Chem Phys. 2004. PMID: 15268065

4

Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations.

Small D, Zaitsev V, Jung Y, Rosokha SV, Head-Gordon M, Kochi JK. Small D, et al. J Am Chem Soc. 2004 Oct 27;126(42):13850-8. doi: 10.1021/ja046770i. J Am Chem Soc. 2004. PMID: 15493946

5

An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals.

Subotnik JE, Shao Y, Liang W, Head-Gordon M. Subotnik JE, et al. J Chem Phys. 2004 Nov 15;121(19):9220-9. doi: 10.1063/1.1790971. J Chem Phys. 2004. PMID: 15538842

6

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.

Jung Y, Lochan RC, Dutoi AD, Head-Gordon M. Jung Y, et al. J Chem Phys. 2004 Nov 22;121(20):9793-802. doi: 10.1063/1.1809602. J Chem Phys. 2004. PMID: 15549852

7

Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.

Herbert JM, Head-Gordon M. Herbert JM, et al. J Chem Phys. 2004 Dec 15;121(23):11542-56. doi: 10.1063/1.1814934. J Chem Phys. 2004. PMID: 15634119

8

A localized basis that allows fast and accurate second-order Moller-Plesset calculations.

Subotnik JE, Head-Gordon M. Subotnik JE, et al. J Chem Phys. 2005 Jan 15;122(3):34109. doi: 10.1063/1.1834911. J Chem Phys. 2005. PMID: 15740194

9

A local correlation model that yields intrinsically smooth potential-energy surfaces.

Subotnik JE, Head-Gordon M. Subotnik JE, et al. J Chem Phys. 2005 Aug 8;123(6):64108. doi: 10.1063/1.2000252. J Chem Phys. 2005. PMID: 16122301

10

Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: sigma-bond formation versus resonance pi-stabilization.

Small D, Rosokha SV, Kochi JK, Head-Gordon M. Small D, et al. J Phys Chem A. 2005 Dec 15;109(49):11261-7. doi: 10.1021/jp054244n. J Phys Chem A. 2005. PMID: 16331910

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