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Items: 1 to 20 of 1110

1.

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.

Liu Y, Zhao J, Li F, Chen Z.

J Comput Chem. 2013 Jan 15;34(2):121-31. doi: 10.1002/jcc.23112. Epub 2012 Sep 5.

PMID:
22949382
2.

Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.

Burns LA, Vázquez-Mayagoitia A, Sumpter BG, Sherrill CD.

J Chem Phys. 2011 Feb 28;134(8):084107. doi: 10.1063/1.3545971.

PMID:
21361527
3.

Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.

Mohan N, Vijayalakshmi KP, Koga N, Suresh CH.

J Comput Chem. 2010 Dec;31(16):2874-82. doi: 10.1002/jcc.21582.

PMID:
20928850
4.

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.

Goerigk L, Grimme S.

Phys Chem Chem Phys. 2011 Apr 14;13(14):6670-88. doi: 10.1039/c0cp02984j. Epub 2011 Mar 7.

PMID:
21384027
5.

Density functionals with broad applicability in chemistry.

Zhao Y, Truhlar DG.

Acc Chem Res. 2008 Feb;41(2):157-67. doi: 10.1021/ar700111a. Epub 2008 Jan 11.

PMID:
18186612
6.
7.

Studies on the structure, stability, and spectral signatures of hydride ion-water clusters.

Prakash M, Gopalsamy K, Subramanian V.

J Chem Phys. 2011 Dec 7;135(21):214308. doi: 10.1063/1.3663708.

PMID:
22149793
8.

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.

Maranzana A, Giordana A, Indarto A, Tonachini G, Barone V, Causà M, Pavone M.

J Chem Phys. 2013 Dec 28;139(24):244306. doi: 10.1063/1.4846295.

PMID:
24387369
9.

Molecular potential energies in dodecahedron cell of methane hydrate and dispersion correction for DFT.

Du QS, Li DP, Liu PJ, Huang RB.

J Mol Graph Model. 2008 Sep;27(2):140-6. doi: 10.1016/j.jmgm.2008.03.008. Epub 2008 Apr 8.

PMID:
18485767
10.

TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.

Sonk JA, Schlegel HB.

J Phys Chem A. 2011 Oct 27;115(42):11832-40. doi: 10.1021/jp206437s. Epub 2011 Oct 5.

PMID:
21923137
11.

Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method.

Raju RK, Ramraj A, Hillier IH, Vincent MA, Burton NA.

Phys Chem Chem Phys. 2009 May 14;11(18):3411-6. doi: 10.1039/b822877a. Epub 2009 Mar 2.

PMID:
19421542
12.

Quantum chemical investigation of attractive non-covalent interactions between halomethanes and rare gases.

McAllister LJ, Bruce DW, Karadakov PB.

J Phys Chem A. 2012 Nov 1;116(43):10621-8. doi: 10.1021/jp307869v. Epub 2012 Oct 23.

PMID:
23061437
13.

Density functional theory assessment of molecular structures and energies of neutral and anionic Al(n) (n = 2-10) clusters.

Paranthaman S, Hong K, Kim J, Kim DE, Kim TK.

J Phys Chem A. 2013 Sep 26;117(38):9293-303. doi: 10.1021/jp4074398. Epub 2013 Sep 13.

PMID:
24028335
14.

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.

Bednarska J, Zaleśny R, Bartkowiak W, Ośmiałowski B, Medved' M, Jacquemin D.

J Chem Theory Comput. 2017 Sep 12;13(9):4347-4356. doi: 10.1021/acs.jctc.7b00469. Epub 2017 Aug 24.

PMID:
28777575
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18.

Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.

Hickey AL, Rowley CN.

J Phys Chem A. 2014 May 22;118(20):3678-87. doi: 10.1021/jp502475e. Epub 2014 May 9.

PMID:
24796376
19.

Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.

Kurtén T, Sundberg MR, Vehkamäki H, Noppel M, Blomqvist J, Kulmala M.

J Phys Chem A. 2006 Jun 8;110(22):7178-88.

PMID:
16737269
20.

Ion-pair binding energies of ionic liquids: can DFT compete with ab initio-based methods?

Izgorodina EI, Bernard UL, MacFarlane DR.

J Phys Chem A. 2009 Jun 25;113(25):7064-72. doi: 10.1021/jp8107649.

PMID:
19462960

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