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Results: 1 to 20 of 100

1.

The natural orbital functional theory of the bonding in Cr2, Mo2 and W2.

Ruipérez F, Piris M, Ugalde JM, Matxain JM.

Phys Chem Chem Phys. 2013 Feb 14;15(6):2055-62. doi: 10.1039/c2cp43559d. Epub 2012 Dec 21.

PMID:
23262452
[PubMed]
2.

A natural orbital functional for multiconfigurational states.

Piris M, Lopez X, Ruipérez F, Matxain JM, Ugalde JM.

J Chem Phys. 2011 Apr 28;134(16):164102. doi: 10.1063/1.3582792.

PMID:
21528945
[PubMed]
3.

Computational study of Be2 using Piris natural orbital functionals.

Matxain JM, Ruipérez F, Piris M.

J Mol Model. 2013 May;19(5):1967-72. doi: 10.1007/s00894-012-1548-3. Epub 2012 Sep 1.

PMID:
22940853
[PubMed]
4.

The nature of chemical bonds from PNOF5 calculations.

Matxain JM, Piris M, Uranga J, Lopez X, Merino G, Ugalde JM.

Chemphyschem. 2012 Jun 18;13(9):2297-303. doi: 10.1002/cphc.201200205. Epub 2012 May 21.

PMID:
22615195
[PubMed]
5.

Natural orbital functional theory and reactivity studies of diradical rearrangements: ethylene torsion as a case study.

Lopez X, Piris M, Matxain JM, Ruipérez F, Ugalde JM.

Chemphyschem. 2011 Jun 20;12(9):1673-6. doi: 10.1002/cphc.201100190. Epub 2011 May 27.

PMID:
21626644
[PubMed]
6.

The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory.

Piris M, Matxain JM, Lopez X, Ugalde JM.

J Chem Phys. 2012 May 7;136(17):174116. doi: 10.1063/1.4709769.

PMID:
22583219
[PubMed]
7.

New relativistic ANO basis sets for transition metal atoms.

Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO.

J Phys Chem A. 2005 Jul 28;109(29):6575-9.

PMID:
16834004
[PubMed]
8.

Ground states of the Mo2, W2, and CrMo molecules: a second and third order multireference perturbation theory study.

Angeli C, Cavallini A, Cimiraglia R.

J Chem Phys. 2007 Aug 21;127(7):074306.

PMID:
17718612
[PubMed]
9.

Interpair electron correlation by second-order perturbative corrections to PNOF5.

Piris M.

J Chem Phys. 2013 Aug 14;139(6):064111. doi: 10.1063/1.4817946.

PMID:
23947847
[PubMed - in process]
10.

The intrapair electron correlation in natural orbital functional theory.

Piris M, Matxain JM, Lopez X.

J Chem Phys. 2013 Dec 21;139(23):234109. doi: 10.1063/1.4844075.

PMID:
24359354
[PubMed]
11.

Optimized Slater-type basis sets for the elements 1-118.

Van Lenthe E, Baerends EJ.

J Comput Chem. 2003 Jul 15;24(9):1142-56.

PMID:
12759913
[PubMed]
12.

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
[PubMed]
13.

Interacting pairs in natural orbital functional theory.

Piris M.

J Chem Phys. 2014 Jul 28;141(4):044107. doi: 10.1063/1.4890653.

PMID:
25084881
[PubMed - in process]
14.

Accurate calculation and modeling of the adiabatic connection in density functional theory.

Teale AM, Coriani S, Helgaker T.

J Chem Phys. 2010 Apr 28;132(16):164115. doi: 10.1063/1.3380834.

PMID:
20441266
[PubMed]
15.

Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 study.

Ruipérez F, Ugalde JM, Infante I.

Inorg Chem. 2011 Oct 3;50(19):9219-29. doi: 10.1021/ic200061h. Epub 2011 Sep 6.

PMID:
21894920
[PubMed]
16.

Experimental and theoretical investigation of simple terminal group 6 arsenide As[triple bond]MF3 molecules.

Wang X, Andrews L, Knitter M, Malmqvist PA, Roos BO.

J Phys Chem A. 2009 May 28;113(21):6064-9. doi: 10.1021/jp901308n.

PMID:
19413289
[PubMed]
17.
18.

Electronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theory.

Pierloot K, van Besien E, van Lenthe E, Baerends EJ.

J Chem Phys. 2007 May 21;126(19):194311.

PMID:
17523808
[PubMed]
19.

Benchmarks of electronically excited states: basis set effects on CASPT2 results.

Silva-Junior MR, Schreiber M, Sauer SP, Thiel W.

J Chem Phys. 2010 Nov 7;133(17):174318. doi: 10.1063/1.3499598.

PMID:
21054043
[PubMed]
20.

New relativistic atomic natural orbital basis sets for lanthanide atoms with applications to the Ce diatom and LuF3.

Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO, Borin AC.

J Phys Chem A. 2008 Nov 13;112(45):11431-5. doi: 10.1021/jp803213j. Epub 2008 Oct 18.

PMID:
18928264
[PubMed - indexed for MEDLINE]

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