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Items: 1 to 20 of 50

1.

On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies.

Gritsenko OV, Mentel ŁM, Baerends EJ.

J Chem Phys. 2016 May 28;144(20):204114. doi: 10.1063/1.4950877.

PMID:
27250286
2.

Time-dependent Dyson orbital theory.

Gritsenko OV, Baerends EJ.

Phys Chem Chem Phys. 2016 Mar 18. [Epub ahead of print]

PMID:
26987972
3.

Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

van Meer R, Gritsenko OV, Baerends EJ.

J Chem Theory Comput. 2014 Oct 14;10(10):4432-41. doi: 10.1021/ct500727c. Epub 2014 Sep 30.

PMID:
26588140
4.
5.

[Single-nucleotide polymorphism in populations of sockeye salmon Oncorhynchus nerka from Kamchatka Peninsula].

Khrustaleva AM, Gritsenko OF, Klovach NV.

Genetika. 2013 Nov;49(11):1322-36. Russian.

PMID:
25470934
6.

Nanostructured organosilicon luminophores and their application in highly efficient plastic scintillators.

Ponomarenko SA, Surin NM, Borshchev OV, Luponosov YN, Akimov DY, Alexandrov IS, Burenkov AA, Kovalenko AG, Stekhanov VN, Kleymyuk EA, Gritsenko OT, Cherkaev GV, Kechek'yan AS, Serenko OA, Muzafarov AM.

Sci Rep. 2014 Oct 8;4:6549. doi: 10.1038/srep06549.

7.

The density matrix functional approach to electron correlation: dynamic and nondynamic correlation along the full dissociation coordinate.

Mentel ŁM, van Meer R, Gritsenko OV, Baerends EJ.

J Chem Phys. 2014 Jun 7;140(21):214105. doi: 10.1063/1.4879776.

PMID:
24907988
8.

Response calculations based on an independent particle system with the exact one-particle density matrix: polarizabilities.

Giesbertz KJ, Gritsenko OV, Baerends EJ.

J Chem Phys. 2014 May 14;140(18):18A517. doi: 10.1063/1.4867000.

PMID:
24832325
9.

Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems.

van Meer R, Gritsenko OV, Baerends EJ.

J Chem Phys. 2014 Jan 14;140(2):024101. doi: 10.1063/1.4852195.

PMID:
24437859
10.

The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies.

Baerends EJ, Gritsenko OV, van Meer R.

Phys Chem Chem Phys. 2013 Oct 21;15(39):16408-25. doi: 10.1039/c3cp52547c. Epub 2013 Sep 4.

PMID:
24002107
11.

Comparative study of genome divergence in salmonids with various rates of genetic isolation.

Shubina EA, Nikitin MA, Ponomareva EV, Goryunov DV, Gritsenko OF.

Int J Genomics. 2013;2013:629543. doi: 10.1155/2013/629543. Epub 2013 Jul 24.

12.

A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H2: the issue of zero natural orbital occupation numbers.

Sheng XW, Mentel ŁM, Gritsenko OV, Baerends EJ.

J Chem Phys. 2013 Apr 28;138(16):164105. doi: 10.1063/1.4801431.

PMID:
23635109
13.

[Epicardial adiposity as risk factor of coronary atherosclerosis].

Chumakova GA, Veselovskaia NG, Gritsenko OV, Kozarenko AA, Subbotin EA.

Kardiologiia. 2013;53(1):51-6. Russian.

PMID:
23548351
14.

Oscillator strengths of electronic excitations with response theory using phase including natural orbital functionals.

van Meer R, Gritsenko OV, Giesbertz KJ, Baerends EJ.

J Chem Phys. 2013 Mar 7;138(9):094114. doi: 10.1063/1.4793740.

PMID:
23485284
15.

Associations of postnatal growth with asthma and atopy: the PROBIT Study.

Anderson EL, Fraser A, Martin RM, Kramer MS, Oken E, Patel R, Tilling K; PROBIT Study.

Pediatr Allergy Immunol. 2013 Mar;24(2):122-30. doi: 10.1111/pai.12049. Epub 2013 Feb 3.

16.

On the formulation of a density matrix functional for Van der Waals interaction of like- and opposite-spin electrons in the helium dimer.

Mentel ŁM, Sheng XW, Gritsenko OV, Baerends EJ.

J Chem Phys. 2012 Nov 28;137(20):204117. doi: 10.1063/1.4767774.

PMID:
23205991
17.

Response calculations based on an independent particle system with the exact one-particle density matrix: excitation energies.

Giesbertz KJ, Gritsenko OV, Baerends EJ.

J Chem Phys. 2012 Mar 7;136(9):094104. doi: 10.1063/1.3687344.

PMID:
22401426
18.

Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range.

Sheng XW, Mentel L, Gritsenko OV, Baerends EJ.

J Comput Chem. 2011 Oct;32(13):2896-901. doi: 10.1002/jcc.21872. Epub 2011 Jul 6.

PMID:
21735451
19.

The adiabatic approximation in time-dependent density matrix functional theory: response properties from dynamics of phase-including natural orbitals.

Giesbertz KJ, Gritsenko OV, Baerends EJ.

J Chem Phys. 2010 Nov 7;133(17):174119. doi: 10.1063/1.3499601.

PMID:
21054018
20.

Response calculations with an independent particle system with an exact one-particle density matrix.

Giesbertz KJ, Gritsenko OV, Baerends EJ.

Phys Rev Lett. 2010 Jul 2;105(1):013002. Epub 2010 Jul 2.

PMID:
20867438
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