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Items: 1 to 20 of 87

1.

Connection of DFT molecular orbital eigenvalues with the observable oxidation potentials/oxidation energies.

Chen JH, He LM, Wang RL.

J Phys Chem A. 2013 Jun 20;117(24):5132-9. doi: 10.1021/jp312470k. Epub 2013 Jun 10.

PMID:
23706085
2.

Comparison of DFT methods for molecular orbital eigenvalue calculations.

Zhang G, Musgrave CB.

J Phys Chem A. 2007 Mar 1;111(8):1554-61. Epub 2007 Feb 6.

PMID:
17279730
3.

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.

Teale AM, De Proft F, Tozer DJ.

J Chem Phys. 2008 Jul 28;129(4):044110. doi: 10.1063/1.2961035.

PMID:
18681637
4.

Density functional theory for comprehensive orbital energy calculations.

Nakata A, Tsuneda T.

J Chem Phys. 2013 Aug 14;139(6):064102. doi: 10.1063/1.4817404.

PMID:
23947838
5.

Thermochemistry of arylselanyl radicals and the pertinent ions in acetonitrile.

Holm AH, Yusta L, Carlqvist P, Brinck T, Daasbjerg K.

J Am Chem Soc. 2003 Feb 26;125(8):2148-57.

PMID:
12590543
6.

Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree-Fock calculations.

Joshi BD, Srivastava A, Tandon P, Jain S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Nov;82(1):270-8. doi: 10.1016/j.saa.2011.07.047. Epub 2011 Jul 28.

PMID:
21856216
7.

Quantum-chemical predictions of redox potentials of carbamates in methanol.

Haya L, Sayago FJ, Mainar AM, Cativiela C, Urieta JS.

Phys Chem Chem Phys. 2011 Oct 21;13(39):17696-703. doi: 10.1039/c1cp21576k. Epub 2011 Sep 8.

PMID:
21901202
8.

Experimental and theoretical investigation of p-n alkoxy benzoic acid based liquid crystals - a DFT approach.

Subhapriya P, Sadasivam K, Madhu Mohan ML, Vijayanand PS.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 5;123:511-23. doi: 10.1016/j.saa.2014.01.074. Epub 2014 Jan 23.

PMID:
24508159
9.

Molecular structure and vibrational spectroscopic investigation of melamine using DFT theory calculations.

Prabhaharan M, Prabakaran AR, Gunasekaran S, Srinivasan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 5;123:392-401. doi: 10.1016/j.saa.2013.12.056. Epub 2013 Dec 18.

PMID:
24412793
10.
11.

Long-range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energies.

Kar R, Song JW, Hirao K.

J Comput Chem. 2013 Apr 30;34(11):958-64. doi: 10.1002/jcc.23222. Epub 2013 Jan 8.

PMID:
23299544
12.

Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

Thierbach A, Neiss C, Gallandi L, Marom N, Körzdörfer T, Görling A.

J Chem Theory Comput. 2017 Oct 10;13(10):4726-4740. doi: 10.1021/acs.jctc.7b00490. Epub 2017 Sep 14.

PMID:
28783360
13.

Molecular structure, spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO and LUMO analysis of 4'-methylbiphenyl-2-carbonitrile.

Karabacak M, Yilan E.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb 15;87:273-85. doi: 10.1016/j.saa.2011.11.051. Epub 2011 Dec 4.

PMID:
22185952
14.

Electric field effects on aromatic and aliphatic hydrocarbons: a density-functional study.

Rai D, Joshi H, Kulkarni AD, Gejji SP, Pathak RK.

J Phys Chem A. 2007 Sep 20;111(37):9111-21. Epub 2007 Aug 28.

PMID:
17722897
16.

Vibrational spectra, NMR and HOMO-LUMO analysis of 9-fluorenone-2-carboxylic acid.

Kandasamy M, Velraj G, Kalaichelvan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar 15;105:176-83. doi: 10.1016/j.saa.2012.11.065. Epub 2012 Dec 5.

PMID:
23305869
17.

Bipolar host molecules for efficient blue electrophosphorescence: a quantum chemical design.

Gu X, Zhang H, Fei T, Yang B, Xu H, Ma Y, Liu X.

J Phys Chem A. 2010 Jan 21;114(2):965-72. doi: 10.1021/jp904610s.

PMID:
20038118
18.

Koopmans' theorem for large molecular systems within density functional theory.

Luo J, Xue ZQ, Liu WM, Wu JL, Yang ZQ.

J Phys Chem A. 2006 Nov 2;110(43):12005-9.

PMID:
17064189
19.

Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model.

Jaramillo P, Pérez P, Fuentealba P, Canuto S, Coutinho K.

J Phys Chem B. 2009 Apr 2;113(13):4314-22. doi: 10.1021/jp808210y.

PMID:
19320524
20.

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.

Yang W, Cohen AJ, Mori-Sánchez P.

J Chem Phys. 2012 May 28;136(20):204111. doi: 10.1063/1.3702391.

PMID:
22667544

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