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Items: 1 to 20 of 119

1.

Exact non-additive kinetic potentials in realistic chemical systems.

de Silva P, Wesolowski TA.

J Chem Phys. 2012 Sep 7;137(9):094110. doi: 10.1063/1.4749573.

PMID:
22957558
2.

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds.

Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M.

J Chem Phys. 2010 Apr 28;132(16):164101. doi: 10.1063/1.3376251.

PMID:
20441252
3.

Self-consistency in frozen-density embedding theory based calculations.

Aquilante F, Wesołowski TA.

J Chem Phys. 2011 Aug 28;135(8):084120. doi: 10.1063/1.3624888.

PMID:
21895172
4.

Exact nonadditive kinetic potentials for embedded density functional theory.

Goodpaster JD, Ananth N, Manby FR, Miller TF 3rd.

J Chem Phys. 2010 Aug 28;133(8):084103. doi: 10.1063/1.3474575.

PMID:
20815556
5.

Orbital-free effective embedding potential at nuclear cusps.

Lastra JM, Kaminski JW, Wesolowski TA.

J Chem Phys. 2008 Aug 21;129(7):074107. doi: 10.1063/1.2969814.

PMID:
19044760
6.

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory.

Kiewisch K, Eickerling G, Reiher M, Neugebauer J.

J Chem Phys. 2008 Jan 28;128(4):044114. doi: 10.1063/1.2822966.

PMID:
18247937
8.

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory.

Beyhan SM, Götz AW, Jacob CR, Visscher L.

J Chem Phys. 2010 Jan 28;132(4):044114. doi: 10.1063/1.3297886.

PMID:
20113026
9.

Communication: Explicit construction of functional derivatives in potential-driven density-functional theory.

Gaiduk AP, Staroverov VN.

J Chem Phys. 2010 Sep 14;133(10):101104. doi: 10.1063/1.3483464.

PMID:
20849155
10.
11.
12.

Intracule densities in the strong-interaction limit of density functional theory.

Gori-Giorgi P, Seidl M, Savin A.

Phys Chem Chem Phys. 2008 Jun 21;10(23):3440-6. doi: 10.1039/b803709b. Epub 2008 Apr 30.

PMID:
18535727
13.

Nonuniform continuum model for solvatochromism based on frozen-density embedding theory.

Shedge SV, Wesolowski TA.

Chemphyschem. 2014 Oct 20;15(15):3291-300. doi: 10.1002/cphc.201402351. Epub 2014 Aug 29.

PMID:
25171727
14.

Total energy evaluation in the Strutinsky shell correction method.

Zhou B, Wang YA.

J Chem Phys. 2007 Aug 14;127(6):064101.

PMID:
17705582
15.

Determination of Kohn-Sham effective potentials from electron densities using the differential virial theorem.

Ryabinkin IG, Staroverov VN.

J Chem Phys. 2012 Oct 28;137(16):164113. doi: 10.1063/1.4763481.

PMID:
23126701
16.

Second-order Kohn-Sham perturbation theory: correlation potential for atoms in a cavity.

Jiang H, Engel E.

J Chem Phys. 2005 Dec 8;123(22):224102.

PMID:
16375465
17.

Properties of the exact universal functional in multicomponent density functional theory.

Chakraborty A, Pak MV, Hammes-Schiffer S.

J Chem Phys. 2009 Sep 28;131(12):124115. doi: 10.1063/1.3236844.

PMID:
19791860
18.

Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit.

Jacob CR, Beyhan SM, Visscher L.

J Chem Phys. 2007 Jun 21;126(23):234116.

PMID:
17600413
19.

Mechanisms of reductive eliminations in square planar Pd(II) complexes: nature of eliminated bonds and role of trans influence.

Sajith PK, Suresh CH.

Inorg Chem. 2011 Sep 5;50(17):8085-93. doi: 10.1021/ic2004563. Epub 2011 Aug 1.

PMID:
21805956
20.

Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory.

Gál T, Geerlings P.

J Chem Phys. 2010 Oct 14;133(14):144105. doi: 10.1063/1.3467898.

PMID:
20949985
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