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Results: 1 to 20 of 108

1.

Self-interaction corrected density functional calculations of molecular Rydberg states.

Gudmundsdóttir H, Zhang Y, Weber PM, Jónsson H.

J Chem Phys. 2013 Nov 21;139(19):194102. doi: 10.1063/1.4829539.

PMID:
24320311
[PubMed]
2.

The role of excited Rydberg States in electron transfer dissociation.

Sobczyk M, Simons J.

J Phys Chem B. 2006 Apr 13;110(14):7519-27.

PMID:
16599533
[PubMed]
3.

Modelling excited states of weakly bound complexes with density functional theory.

Briggs EA, Besley NA.

Phys Chem Chem Phys. 2014 Jul 28;16(28):14455-62. doi: 10.1039/c3cp55361b.

PMID:
24531883
[PubMed - in process]
4.

Calculating molecular Rydberg states using the one-particle Green's function: application to HCO and C(NH2)3.

Feuerbacher S, Santra R.

J Chem Phys. 2005 Nov 15;123(19):194310.

PMID:
16321091
[PubMed]
6.

High-resolution millimeter wave spectroscopy and multichannel quantum defect theory of the hyperfine structure in high Rydberg states of molecular hydrogen H2.

Osterwalder A, Wüest A, Merkt F, Jungen Ch.

J Chem Phys. 2004 Dec 15;121(23):11810-38. Erratum in: J Chem Phys. 2005 Feb 22;122(8):089901.

PMID:
15634145
[PubMed]
7.

Theoretical calculation about the valence and Rydberg excited states of hydrogen cyanide.

Li BT, Li LL, Wu HS.

J Comput Chem. 2012 Feb 15;33(5):484-9. doi: 10.1002/jcc.21991. Epub 2011 Nov 25.

PMID:
22120208
[PubMed]
8.

Rydberg energies using excited state density functional theory.

Cheng CL, Wu Q, Van Voorhis T.

J Chem Phys. 2008 Sep 28;129(12):124112. doi: 10.1063/1.2977989.

PMID:
19045011
[PubMed]
9.

The valence and Rydberg excited states of CH2: a theoretical exploration.

Li BT, Wei ZZ, Wu HS.

J Comput Chem. 2012 Dec 5;33(31):2498-503. doi: 10.1002/jcc.23075. Epub 2012 Jul 28.

PMID:
22847609
[PubMed]
10.

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules.

Klüpfel S, Klüpfel P, Jónsson H.

J Chem Phys. 2012 Sep 28;137(12):124102.

PMID:
23020319
[PubMed - indexed for MEDLINE]
11.

Revisiting Mulliken's concepts about Rydberg states and Rydberg-valence interactions from large-scale Ab initio calculations on the acetylene molecule.

Laruelle F, Boyé-Péronne S, Gauyacq D, Liévin J.

J Phys Chem A. 2009 Nov 26;113(47):13210-20. doi: 10.1021/jp903948k.

PMID:
19639976
[PubMed - indexed for MEDLINE]
12.

Electronic structure and spectra of (Cu2O)n-H2O complexes.

Petsalakis ID, Theodorakopoulos G, Whitten J.

Phys Chem Chem Phys. 2014 Nov 12. [Epub ahead of print]

PMID:
25407888
[PubMed - as supplied by publisher]
13.

Femtochemistry of Norrish type-I reactions: III. Highly excited ketones--theoretical.

Diau EW, Kötting C, Sølling TI, Zewail AH.

Chemphyschem. 2002 Jan 18;3(1):57-78.

PMID:
12465477
[PubMed]
14.

Projection of Si 1s photoexcited orbitals into resonant Auger electron spectra in KLL decays of Si(CH3)4 and SiF4.

Suzuki IH, Kono Y, Ikeda A, Ouchi T, Ueda K, Takahashi O, Higuchi I, Tamenori Y, Nagaoka S.

J Chem Phys. 2011 Feb 28;134(8):084312. doi: 10.1063/1.3556942.

PMID:
21361544
[PubMed]
15.

Computational study on the negative electron affinities of NO2 -.(H2O)n clusters (n=0-30).

Ejsing AM, Brøndsted Nielsen S.

J Chem Phys. 2007 Apr 21;126(15):154313.

PMID:
17461632
[PubMed]
16.

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH.

Pitarch-Ruiz J, Sánchez-Marín J, Velasco AM.

J Comput Chem. 2008 Mar;29(4):523-32.

PMID:
17722010
[PubMed - indexed for MEDLINE]
18.

Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states.

Levchenko SV, Reisler H, Krylov AI, Gessner O, Stolow A, Shi H, East AL.

J Chem Phys. 2006 Aug 28;125(8):084301.

PMID:
16965006
[PubMed]
19.

Linear-scaling time-dependent density-functional theory in the linear response formalism.

Zuehlsdorff TJ, Hine ND, Spencer JS, Harrison NM, Riley DJ, Haynes PD.

J Chem Phys. 2013 Aug 14;139(6):064104. doi: 10.1063/1.4817330.

PMID:
23947840
[PubMed]
20.

Observation of ultralong-range Rydberg molecules.

Bendkowsky V, Butscher B, Nipper J, Shaffer JP, Löw R, Pfau T.

Nature. 2009 Apr 23;458(7241):1005-8. doi: 10.1038/nature07945.

PMID:
19396141
[PubMed]

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