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400 Publikationen

2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
Rozhenko AB, Schoeller W, Letzel M, Decker B, Agena C, Mattay J (2005)
Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory.
Journal of Molecular Structure: THEOCHEM 732(1-3): 7-20.
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027
Eisfeld W (2004)
Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN).
JOURNAL OF CHEMICAL PHYSICS 120(13): 6056-6063.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 | Bielefelder E-Dissertation | PUB-ID: 2305962
Tönsing T (2004)
Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
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
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008
Bruder A (2003)
SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
Eisfeld W, Morokuma K (2003)
Theoretical study of the potential stability of the peroxo nitrate radical.
JOURNAL OF CHEMICAL PHYSICS 119(9): 4682-4688.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
Viel A, Krawczyk RP, Manthe U, Domcke W (2003)
The sudden-polarization effect and its role in the ultrafast photochemistry of ethene.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42(29): 3434-3436.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
Schoeller W (2003)
Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems.
NEW ASPECTS IN PHOSPHORUS CHEMISTRY III 229: 75-94.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Malisch W, Schumacher D, Schmiedeskamp B, Jehle H, Eisner D, Schoeller W, Nieger M (2003)
Iron-fragment-substituted heterosiloxanes of gallium [Cp(OC)(2)Fe-SiR2OGaR'(2)](2) (R, R' = alkyl, aryl) - Structures of [Cp(OC)(2)Fe-SiR2OGaMe2](2) (R = Me, Ph).
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (11): 2133-2138.
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
Schoeller W, Rozhenko A, Bourissou D, Bertrand G (2003)
On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS).
CHEMISTRY-A EUROPEAN JOURNAL 9(15): 3611-3617.
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
Schoeller W (2003)
On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 629(5): 816-827.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Krawczyk RP, Viel A, Manthe U, Domcke W (2003)
Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections.
JOURNAL OF CHEMICAL PHYSICS 119(3): 1397-1411.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
Wu T, Manthe U (2003)
A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction.
JOURNAL OF CHEMICAL PHYSICS 119(1): 14-23.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Huarte-Larranaga F, Manthe U (2003)
Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results.
JOURNAL OF CHEMICAL PHYSICS 118(18): 8261-8267.
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
Despagnet-Ayoub E, Sole S, Gornitzka H, Rozhenko AB, Schoeller W, Bourissou D, Bertrand G (2003)
(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125(1): 124-130.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Eisfeld W, Morokuma K (2002)
Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum.
JOURNAL OF CHEMICAL PHYSICS 117(9): 4361-4370.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Eisfeld W, Francisco JS (2002)
Are helionitronium trications stable?
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99(24): 15303-15307.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Huarte-Larranaga F, Manthe U (2002)
Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval.
JOURNAL OF CHEMICAL PHYSICS 116(7): 2863-2869.
PUB | DOI | WoS
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827
Grigoleit S (2002)
Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6.
Bielefeld: Bielefeld University.
PUB | Dateien verfügbar
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Pott T, Jutzi P, Kaim W, Schoeller W, Neumann B, Stammler A, Stammler H-G, Wanner M (2002)
Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions.
ORGANOMETALLICS 21(15): 3169-3172.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Scheschkewitz D, Amii H, Gornitzka H, Schoeller W, Bourissou D, Bertrand G (2002)
Singlet diradicals: from transition states to crystalline compounds.
SCIENCE 295(5561): 1880-1881.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato T, Gornitzka H, Baceiredo A, Schoeller W, Bertrand G (2002)
Synthesis and rearrangement of diphosphorus analogues of amidinium salts.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124(11): 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Despagnet E, Gornitzka H, Rozhenko AB, Schoeller W, Bourissou D, Bertrand G (2002)
Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41(15): 2835-2837.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819
Schiffels P (2002)
Quantum dynamics of triatomic molecules : a hyperspherical description.
Bielefeld (Germany): Bielefeld University.
PUB | Datei
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Manthe U (2002)
Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems.
J. Theo. Comp. Chem. 1: 153.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Huarte-Larranaga F, Manthe U (2002)
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3.
JOURNAL OF CHEMICAL PHYSICS 117(10): 4635-4638.
PUB | DOI
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe U (2002)
Quantum Molecular Dynamics with Wave Packets.
In: NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. J. G, D. M, A. M (Eds);10. Jülich: NIC: 361.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu A, Gornitzka H, Schoeller W, Bourissou D, Bertrand G (2002)
A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (8): 1953-1956.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott TC, Aubert-Frecon M, Andrae D (2002)
Asymptotics of quantum mechanical atom-ion systems.
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13(3): 233-255.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen CKG, Nieger M, Schoeller W, Zenneck U, Niecke E (2002)
From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177(8-9): 2015-2015.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab M, Sundermann A, Schick G, Nieger M, Schoeller W, Niecke E (2002)
NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177(8-9): 2153-2154.
PUB | DOI | WoS
 

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