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400 Publikationen

2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
Neumann S, Eisfeld W, Sobolewski AL, Domcke W (2006)
Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model.
JOURNAL OF PHYSICAL CHEMISTRY A 110(17): 5613-5619.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005
Eisfeld W (2006)
Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH).
JOURNAL OF PHYSICAL CHEMISTRY A 110(11): 3903-3910.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
Teslja A, Dagdigian PJ, Banck M, Eisfeld W (2006)
Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) <- B-2(2) assignment.
JOURNAL OF PHYSICAL CHEMISTRY A 110(25): 7826-7834.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)
Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation.
Journal of Chemical Physics 124(21): 214306.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
Manthe U (2006)
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion.
Chemical Physics 329(1-3): 168-178.
PUB | DOI | WoS
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Norskov JK, Olsen RA, Rossmeisl J, Skulason E, Tautermann CS, Varandas AJC, Vincent JK (2006)
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations.
Journal of Physical Chemistry B 110(36): 17719-17735.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
van Harrevelt R, Honkala K, Norskov JK, Manthe U (2006)
The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study.
Journal of Chemical Physics 124(2): 026102.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599506
Lavallo V, Canac Y, Donnadieu B, Schoeller W, Bertrand G (2006)
Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory.
SCIENCE 312(5774): 722-724.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Bielefelder E-Dissertation | PUB-ID: 2302976
Brodbeck R (2006)
Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598437
Althoff A, Eisner D, Jutzi P, Lenze N, Neumann B, Schoeller W, Stammler H-G (2006)
The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry.
CHEMISTRY-A EUROPEAN JOURNAL 12(21): 5471-5480.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
Rozhenko AB, Schoeller W, Letzel M, Decker B, Agena C, Mattay J (2006)
Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations.
Chemistry. A European Journal 12(35): 8995-9000.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599117
Lavallo V, Canac Y, Donnadieu B, Schoeller W, Bertrand G (2006)
CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45(21): 3488-3491.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
Wu T, Werner HJ, Manthe U (2006)
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction.
Journal of Chemical Physics 124(16): 164307.
PUB | DOI | WoS | PubMed | Europe PMC
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598770
Andrae D (2006)
Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route.
NEW JOURNAL OF CHEMISTRY 30(6): 873-882.
PUB | DOI | WoS
 
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
Fesun IM, Rozhenko AB, Timoshenko VM (2006)
Reduction of 4-fluoro-5-(1,1,2,2-tetrafluoroethyl)-3H-1,2-dithiole-3-thione with sodium sulfide: Synthesis of fluoro-containing sulfur-rich heterocycles.
JOURNAL OF FLUORINE CHEMISTRY 127(6): 774-779.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012
Schmidt A, Merkel L, Eisfeld W (2005)
Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2005(10): 2124-2130.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
Turki M, Eisfeld W (2005)
Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(8): 1700-1707.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024
Eisfeld W (2005)
Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(5): 832-839.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211
Eisfeld W (2005)
Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(23): 3924-3932.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
Eisfeld W, Viel A (2005)
Higher order (A+E)circle times e pseudo-Jahn-Teller coupling.
JOURNAL OF CHEMICAL PHYSICS 122(20): 204317.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
van Harrevelt R, Honkala K, Norskov JK, Manthe U (2005)
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations.
Journal of Chemical Physics 122(23): 234702.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Canac Y, Conejero S, Donnadieu B, Schoeller W, Bertrand G (2005)
Persistent (amino)(silyl)carbenes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127(20): 7312-7313.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Bowman J, Manthe U, Zhang DH (2005)
Reaction dynamics in the gas phase - Preface.
CHEMICAL PHYSICS 308(3): 199-200.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Huarte-Larranaga F, Manthe U (2005)
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach.
JOURNAL OF CHEMICAL PHYSICS 123(20): 204114.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
Kato T, Gornitzka H, Schoeller W, Baceiredo A, Bertrand G (2005)
Dimerization of a cyclo-1 sigma(4),3 sigma(2) 4 sigma(2)- triphosphapentadienyl radical: Evidence for phosphorus-phosphorus odd-electron bonds.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44(34): 5497-5500.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
Koch V, Andrae D (2005)
Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms.
THEORETICAL CHEMISTRY ACCOUNTS 114(4-5): 380-386.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
van Harrevelt R, Manthe U (2005)
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.
JOURNAL OF CHEMICAL PHYSICS 123(6): 064106.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
Schoeller W, Schroeder D, Rozhenko AB (2005)
On the ligand properties of the P- versus the N-heterocyclic carbene for a Grubbs catalyst in olefin metathesis.
JOURNAL OF ORGANOMETALLIC CHEMISTRY 690(24-25): 6079-6088.
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
van Harrevelt R, Manthe U (2005)
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations.
Journal of Chemical Physics 123(12): 124706.
PUB | DOI | WoS | PubMed | Europe PMC
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
Martin D, Baceiredo A, Gornitzka H, Schoeller W, Bertrand G (2005)
A stable P-heterocyclic carbene.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44(11): 1700-1703.
PUB | DOI | WoS | PubMed | Europe PMC
 
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
 

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