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Items: 1 to 20 of 114

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
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
3.

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
4.

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules.

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

J Chem Theory Comput. 2012 Aug 14;8(8):2646-52. doi: 10.1021/ct300414t. Epub 2012 Jul 23.

PMID:
26592109
5.

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
6.

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
7.

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
8.

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
9.

H4: A challenging system for natural orbital functional approximations.

Ramos-Cordoba E, Lopez X, Piris M, Matito E.

J Chem Phys. 2015 Oct 28;143(16):164112. doi: 10.1063/1.4934799.

PMID:
26520503
10.

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
11.

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
12.

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
13.

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
14.

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
15.

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
16.

Performance of PNOF6 for Hydrogen Abstraction Reactions.

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

J Phys Chem A. 2015 Jul 9;119(27):6981-8. doi: 10.1021/acs.jpca.5b01585. Epub 2015 Jun 26.

PMID:
26065935
17.

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
18.

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
20.

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

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