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407 Publikationen

2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
Neumann S, Eisfeld W, Sobolewski A, Domcke W (2004)
Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(23): 5297-5303.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030
Viel A, Eisfeld W (2004)
Effects of higher order Jahn-Teller coupling on the nuclear dynamics.
JOURNAL OF CHEMICAL PHYSICS 120(10): 4603-4613.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Viel A, Krawczyk RP, Manthe U, Domcke W (2004)
Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation.
JOURNAL OF CHEMICAL PHYSICS 120(23): 11000-11010.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
Siemeling U, Scheppelmann I, Neumann B, Stammler H-G, Schoeller W (2004)
Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one.
ORGANOMETALLICS 23(4): 626-628.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Scott TC, Aubert-Frecon M, Hadinger G, Andrae D, Grotendorst J, Morgan JD (2004)
Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37(22): 4451-4469.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
Jutzi P, Mix A, Rummel B, Schoeller W, Neumann B, Stammler H-G (2004)
The (Me5C5)Si+ cation: A stable derivative of HSi+.
SCIENCE 305(5685): 849-851.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Rozhenko AB, Povolotskii MI, Schoeller W (2004)
Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them.
RUSSIAN JOURNAL OF GENERAL CHEMISTRY 74(4): 500-514.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Scott TC, Aubert-Frecon M, Andrae D, Grotendorst J, Morgan JD, Glasser ML (2004)
Exchange energy for two-active-electron diatomic systems within the surface integral method.
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15(2): 101-128.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Letzel M, Decker B, Rozhenko AB, Schoeller W, Mattay J (2004)
Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(31): 9669-9674.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
Scheschkewitz D, Amii H, Gornitzka H, Schoeller W, Bourissou D, Bertrand G (2004)
alpha-bond stretching: A static approach for dynamic process.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43(5): 585-587.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Schoeller W (2004)
Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 227: 021-COMP.
PUB | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Dumitrescu A, Rudzevich VL, Romanenko VD, Mari A, Schoeller W, Bourissou D, Bertrand G (2004)
Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group.
INORGANIC CHEMISTRY 43(21): 6546-6548.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Rodriguez A, Tham FS, Schoeller W, Bertrand G (2004)
Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid).
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43(37): 4876-4880.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
Wu T, Werner HJ, Manthe U (2004)
First-principles theory for the H+CH4 -> H2+CH3 reaction.
Science 306(5705): 2227-2229.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
Coutinho-Neto MD, Viel A, Manthe U (2004)
The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations.
Journal of Chemical Physics 121(19): 9207-9210.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
Schoeller W, Eisner D (2004)
The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study.
INORGANIC CHEMISTRY 43(8): 2585-2589.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Lavallo V, Mafhouz J, Canac Y, Donnadieu B, Schoeller W, Bertrand G (2004)
Synthesis, reactivity, and ligand properties of a stable alkyl carbene.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126(28): 8670-8671.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
Manthe U, Capecchi G, Werner HJ (2004)
The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(21): 5026-5030.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
van Harrevelt R, Manthe U (2004)
Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach.
Journal of Chemical Physics 121(12): 5623-5628.
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
van Harrevelt R, Manthe U (2004)
Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100).
Journal of Chemical Physics 121(8): 3829-3835.
PUB | DOI | WoS | PubMed | Europe PMC
 

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