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Items: 1 to 20 of 115

1.

Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller-Plesset Perturbation Theory and Application to Anion-π Interactions.

Thirman J, Head-Gordon M.

J Phys Chem A. 2017 Jan 26;121(3):717-728. doi: 10.1021/acs.jpca.6b11516. Epub 2017 Jan 17.

PMID:
28004932
2.

An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals.

Thirman J, Head-Gordon M.

J Chem Phys. 2015 Aug 28;143(8):084124. doi: 10.1063/1.4929479.

PMID:
26328835
4.

Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C-C Bonds in Ethane Derivatives.

Yost SR, Head-Gordon M.

J Chem Theory Comput. 2018 Sep 11;14(9):4791-4805. doi: 10.1021/acs.jctc.8b00697. Epub 2018 Aug 28.

PMID:
30063831
5.

Substituent effects in parallel-displaced pi-pi interactions.

Arnstein SA, Sherrill CD.

Phys Chem Chem Phys. 2008 May 21;10(19):2646-55. doi: 10.1039/b718742d. Epub 2008 Feb 15.

PMID:
18464979
6.

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model.

Baudin P, Ettenhuber P, Reine S, Kristensen K, Kjærgaard T.

J Chem Phys. 2016 Feb 7;144(5):054102. doi: 10.1063/1.4940732.

PMID:
26851903
7.
9.

Efficient bond function basis set for pi-pi interaction energies.

Ding Y, Mei Y, Zhang JZ, Tao FM.

J Comput Chem. 2008 Jan 30;29(2):275-9.

PMID:
17568433
10.

Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.

Steele RP, DiStasio RA Jr, Shao Y, Kong J, Head-Gordon M.

J Chem Phys. 2006 Aug 21;125(7):074108.

PMID:
16942323
11.

Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis.

Goldey M, Dutoi A, Head-Gordon M.

Phys Chem Chem Phys. 2013 Oct 14;15(38):15869-75. doi: 10.1039/c3cp51826d. Epub 2013 Aug 13.

PMID:
23942866
12.
13.
15.

Benchmark theoretical study of the π-π binding energy in the benzene dimer.

Miliordos E, Aprà E, Xantheas SS.

J Phys Chem A. 2014 Sep 4;118(35):7568-78. doi: 10.1021/jp5024235. Epub 2014 May 5.

PMID:
24761749
16.

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals.

Horn PR, Sundstrom EJ, Baker TA, Head-Gordon M.

J Chem Phys. 2013 Apr 7;138(13):134119. doi: 10.1063/1.4798224.

PMID:
23574220
17.

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer.

Sinnokrot MO, Valeev EF, Sherrill CD.

J Am Chem Soc. 2002 Sep 11;124(36):10887-93.

PMID:
12207544
18.

Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems.

Katouda M, Nagase S.

J Chem Phys. 2010 Nov 14;133(18):184103. doi: 10.1063/1.3503153.

PMID:
21073209
19.

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