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Items: 1 to 20 of 114

1.

N-body:Many-body QM:QM vibrational frequencies: application to small hydrogen-bonded clusters.

Howard JC, Tschumper GS.

J Chem Phys. 2013 Nov 14;139(18):184113. doi: 10.1063/1.4829463.

PMID:
24320260
2.
3.

Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6.

Howard JC, Tschumper GS.

J Chem Theory Comput. 2015 May 12;11(5):2126-36. doi: 10.1021/acs.jctc.5b00225. Epub 2015 Apr 27.

PMID:
26574415
5.

Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n = 3-10, 16, 17).

Bates DM, Smith JR, Janowski T, Tschumper GS.

J Chem Phys. 2011 Jul 28;135(4):044123. doi: 10.1063/1.3609922.

PMID:
21806106
6.

Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)n, n = 3-10.

Bates DM, Smith JR, Tschumper GS.

J Chem Theory Comput. 2011 Sep 13;7(9):2753-60. doi: 10.1021/ct200176t. Epub 2011 Aug 2.

PMID:
26605466
7.

MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration.

Sedlak R, Riley KE, Řezáč J, Pitoňák M, Hobza P.

Chemphyschem. 2013 Mar 18;14(4):698-707. doi: 10.1002/cphc.201200850. Epub 2013 Jan 11.

PMID:
23315749
8.

Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si12-Si20.

Zhu XL, Zeng XC, Lei YA, Pan B.

J Chem Phys. 2004 May 15;120(19):8985-95.

PMID:
15267834
9.

Calculations on noncovalent interactions and databases of benchmark interaction energies.

Hobza P.

Acc Chem Res. 2012 Apr 17;45(4):663-72. doi: 10.1021/ar200255p. Epub 2012 Jan 6. Review.

PMID:
22225511
10.

Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations.

Howard JC, Gray JL, Hardwick AJ, Nguyen LT, Tschumper GS.

J Chem Theory Comput. 2014 Dec 9;10(12):5426-35. doi: 10.1021/ct500860v.

PMID:
26583226
11.

A coupled-cluster study of the structure and vibrational spectra of pyrazole and imidazole.

El-Azhary AA.

Spectrochim Acta A Mol Biomol Spectrosc. 2003 Jul;59(9):2009-25.

PMID:
12788454
13.

Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.

Bozkaya U, Sherrill CD.

J Chem Phys. 2014 Nov 28;141(20):204105. doi: 10.1063/1.4902226.

PMID:
25429931
14.
15.

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.

Bozkaya U.

J Chem Phys. 2013 Sep 14;139(10):104116. doi: 10.1063/1.4820877.

PMID:
24050337
16.

Basis set dependence of higher-order correlation effects in π-type interactions.

Carrell EJ, Thorne CM, Tschumper GS.

J Chem Phys. 2012 Jan 7;136(1):014103. doi: 10.1063/1.3671950.

PMID:
22239765
17.

Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models.

Yang J, Hättig C.

J Chem Phys. 2009 Mar 28;130(12):124101. doi: 10.1063/1.3093947.

PMID:
19334802
18.

Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling.

Wang F, Gauss J.

J Chem Phys. 2008 Nov 7;129(17):174110. doi: 10.1063/1.3000010.

PMID:
19045336
19.

Ab initio study of the isomeric equilibrium of the HCN...H2O and H2O...HCN hydrogen-bonded clusters.

Malaspina T, Fileti EE, Riveros JM, Canuto S.

J Phys Chem A. 2006 Aug 31;110(34):10303-8.

PMID:
16928122
20.

Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.

Ingels JB, Turney JM, Richardson NA, Yamaguchi Y, Schaefer HF 3rd.

J Chem Phys. 2006 Sep 14;125(10):104306.

PMID:
16999525
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