Beran GJ - Search Results

1

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

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

Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations.

Beran GJ, Head-Gordon M, Gwaltney SR. Beran GJ, et al. J Chem Phys. 2006 Mar 21;124(11):114107. doi: 10.1063/1.2176603. J Chem Phys. 2006. PMID: 16555874

4

Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods.

Graham DC, Beran GJ, Head-Gordon M, Christian G, Stranger R, Yates BF. Graham DC, et al. Among authors: beran gj. J Phys Chem A. 2005 Aug 4;109(30):6762-72. doi: 10.1021/jp044217h. J Phys Chem A. 2005. PMID: 16834030

5

Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds.

Lee TJ, Mejia CN, Beran GJ, Head-Gordon M. Lee TJ, et al. Among authors: beran gj. J Phys Chem A. 2005 Sep 15;109(36):8133-9. doi: 10.1021/jp050997y. J Phys Chem A. 2005. PMID: 16834199

6

On the nature of unrestricted orbitals in variational active space wave functions.

Beran GJ, Head-Gordon M. Beran GJ, et al. J Phys Chem A. 2006 Aug 17;110(32):9915-20. doi: 10.1021/jp061814q. J Phys Chem A. 2006. PMID: 16898694

7

Advances in methods and algorithms in a modern quantum chemistry program package.

Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA Jr, Lochan RC, Wang T, Beran GJ, Besley NA, Herbert JM, Lin CY, Van Voorhis T, Chien SH, Sodt A, Steele RP, Rassolov VA, Maslen PE, Korambath PP, Adamson RD, Austin B, Baker J, Byrd EF, Dachsel H, Doerksen RJ, Dreuw A, Dunietz BD, Dutoi AD, Furlani TR, Gwaltney SR, Heyden A, Hirata S, Hsu CP, Kedziora G, Khalliulin RZ, Klunzinger P, Lee AM, Lee MS, Liang W, Lotan I, Nair N, Peters B, Proynov EI, Pieniazek PA, Rhee YM, Ritchie J, Rosta E, Sherrill CD, Simmonett AC, Subotnik JE, Woodcock HL 3rd, Zhang W, Bell AT, Chakraborty AK, Chipman DM, Keil FJ, Warshel A, Hehre WJ, Schaefer HF 3rd, Kong J, Krylov AI, Gill PM, Head-Gordon M. Shao Y, et al. Among authors: beran gj. Phys Chem Chem Phys. 2006 Jul 21;8(27):3172-91. doi: 10.1039/b517914a. Epub 2006 Jun 12. Phys Chem Chem Phys. 2006. PMID: 16902710 Review.

8

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.

Lawler KV, Beran GJ, Head-Gordon M. Lawler KV, et al. Among authors: beran gj. J Chem Phys. 2008 Jan 14;128(2):024107. doi: 10.1063/1.2817600. J Chem Phys. 2008. PMID: 18205443

9

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.

Nanda KD, Beran GJ. Nanda KD, et al. Among authors: beran gj. J Chem Phys. 2012 Nov 7;137(17):174106. doi: 10.1063/1.4764063. J Chem Phys. 2012. PMID: 23145716

10

Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory.

Huang Y, Beran GJ. Huang Y, et al. Among authors: beran gj. J Chem Phys. 2015 Jul 28;143(4):044113. doi: 10.1063/1.4927304. J Chem Phys. 2015. PMID: 26233113

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