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Items: 1 to 20 of 109

1.

Complete determination of molecular orbitals by measurement of phase symmetry and electron density.

Wießner M, Hauschild D, Sauer C, Feyer V, Schöll A, Reinert F.

Nat Commun. 2014 Jun 9;5:4156. doi: 10.1038/ncomms5156.

PMID:
24910256
2.

Imaging the wave functions of adsorbed molecules.

Lüftner D, Ules T, Reinisch EM, Koller G, Soubatch S, Tautz FS, Ramsey MG, Puschnig P.

Proc Natl Acad Sci U S A. 2014 Jan 14;111(2):605-10. doi: 10.1073/pnas.1315716110. Epub 2013 Dec 16.

3.

An orbital rule for electron transport in molecules.

Yoshizawa K.

Acc Chem Res. 2012 Sep 18;45(9):1612-21. Epub 2012 Jun 14.

PMID:
22698647
4.

Imaging photoelectron circular dichroism of chiral molecules by femtosecond multiphoton coincidence detection.

Lehmann CS, Ram NB, Powis I, Janssen MH.

J Chem Phys. 2013 Dec 21;139(23):234307. doi: 10.1063/1.4844295.

PMID:
24359367
5.

Reconstruction of molecular orbital densities from photoemission data.

Puschnig P, Berkebile S, Fleming AJ, Koller G, Emtsev K, Seyller T, Riley JD, Ambrosch-Draxl C, Netzer FP, Ramsey MG.

Science. 2009 Oct 30;326(5953):702-6. doi: 10.1126/science.1176105. Epub 2009 Sep 10.

7.

Molecular Orbitals Strictly Localized on Small Molecular Fragments from X-ray Diffraction Data.

Genoni A.

J Phys Chem Lett. 2013 Apr 4;4(7):1093-9. doi: 10.1021/jz400257n. Epub 2013 Mar 19.

PMID:
26282026
8.

Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.

Bytautas L, Henderson TM, Jiménez-Hoyos CA, Ellis JK, Scuseria GE.

J Chem Phys. 2011 Jul 28;135(4):044119. doi: 10.1063/1.3613706.

PMID:
21806102
9.

X-ray atomic orbital analysis. I. Quantum-mechanical and crystallographic framework of the method.

Tanaka K, Makita R, Funahashi S, Komori T, Win Z.

Acta Crystallogr A. 2008 Jul;64(Pt 4):437-49. doi: 10.1107/S0108767308011227. Epub 2008 Jun 17.

PMID:
18560160
10.

Understanding glycine conformation through molecular orbitals.

Falzon CT, Wang F.

J Chem Phys. 2005 Dec 1;123(21):214307.

PMID:
16356048
11.

Orbital tomography: Molecular band maps, momentum maps and the imaging of real space orbitals of adsorbed molecules.

Offenbacher H, Lüftner D, Ules T, Reinisch EM, Koller G, Puschnig P, Ramsey MG.

J Electron Spectros Relat Phenomena. 2015 Oct 1;204(Pt A):92-101.

12.

Two-dimensional electronic double-quantum coherence spectroscopy.

Kim J, Mukamel S, Scholes GD.

Acc Chem Res. 2009 Sep 15;42(9):1375-84. doi: 10.1021/ar9000795.

13.

Quantum tomography of an electron.

Jullien T, Roulleau P, Roche B, Cavanna A, Jin Y, Glattli DC.

Nature. 2014 Oct 30;514(7524):603-7. doi: 10.1038/nature13821.

PMID:
25355360
14.

Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function.

Casanova D, Alemany P.

Phys Chem Chem Phys. 2010 Dec 21;12(47):15523-9. doi: 10.1039/c0cp01326a. Epub 2010 Oct 26.

PMID:
20976356
15.

Angular distribution of photoelectrons in small molecules: a molecular quantum defect calculation.

Vega MV, Lavín C, Velasco AM.

J Chem Phys. 2012 Jun 7;136(21):214308. doi: 10.1063/1.4725536.

PMID:
22697544
16.

The electronic properties of superatom states of hollow molecules.

Feng M, Zhao J, Huang T, Zhu X, Petek H.

Acc Chem Res. 2011 May 17;44(5):360-8. doi: 10.1021/ar1001445. Epub 2011 Mar 17.

PMID:
21413734
17.

Core molecular orbital contribution to N2O isomerization as studied using theoretical electron momentum spectroscopy.

Wang F, Larkins FP, Brunger MJ, Michalewicz MT, Winkler DA.

Spectrochim Acta A Mol Biomol Spectrosc. 2001 Jan;57(1):9-15.

PMID:
11209870
18.

Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size.

Pelzer K, Greenman L, Gidofalvi G, Mazziotti DA.

J Phys Chem A. 2011 Jun 9;115(22):5632-40. doi: 10.1021/jp2017192. Epub 2011 May 12.

PMID:
21563790
19.

The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.

Geerlings P, Ayers PW, Toro-Labbé A, Chattaraj PK, De Proft F.

Acc Chem Res. 2012 May 15;45(5):683-95. doi: 10.1021/ar200192t. Epub 2012 Jan 27.

PMID:
22283422
20.

Coexistence of 1,3-butadiene conformers in ionization energies and Dyson orbitals.

Saha S, Wang F, Falzon CT, Brunger MJ.

J Chem Phys. 2005 Sep 22;123(12):124315.

PMID:
16392490
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