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401 Publikationen

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 (01T00:00:00Z.01.1970)
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 (01T00:00:00Z.01.1970)
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: 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 | 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 | Bielefelder E-Dissertation | PUB-ID: 2304819
Schiffels P (01T00:00:00Z.01.1970)
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: 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
 
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: 1615478
Schoeller W, Grigoleit S (2002)
On the electronic structure of main group diazadiene complexes, with boron, aluminium, gallium and indium, a density functional evaluation.
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS (3): 405-409.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit S, Alijah A, Rozhenko AB, Streubel R, Schoeller W (2002)
Donor-acceptor interactions with electrophilic terminal phosphinidene complexes.
JOURNAL OF ORGANOMETALLIC CHEMISTRY 643-644: 223-230.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller W, Begemann C, Niecke E, Gudat D (2001)
Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives.
JOURNAL OF PHYSICAL CHEMISTRY A 105(47): 10731-10738.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller W, Rozhenko AB, Grigoleit S (2001)
On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (11): 2891-2898.
PUB | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae D, Brodbeck R, Hinze J (2001)
Examination of several density functionals in numerical Kohn-Sham calculations for atoms.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82(5): 227-241.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole S, Gornitzka H, Schoeller W, Bourissou D, Bertrand G (2001)
(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent.
SCIENCE 292(5523): 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab M, Sundermann A, Schick G, Loew A, Nieger M, Schoeller W, Niecke E (2001)
(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies.
ORGANOMETALLICS 20(9): 1770-1775.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe U, Huarte-Larranaga F (2001)
Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation.
CHEMICAL PHYSICS LETTERS 349(3-4): 321-328.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga F, Manthe U (2001)
Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations.
JOURNAL OF PHYSICAL CHEMISTRY A 105(12): 2522-2529.
PUB | DOI | WoS
 
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe U (2001)
Reaction Rates.
In: Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. W. J (Ed); Berlin/Heidelberg: Springer-Verlag: 167.
PUB
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer M, Manthe U, Stock G (2001)
Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics.
JOURNAL OF CHEMICAL PHYSICS 114(5): 2001-2012.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier C, Manthe U (2001)
Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster.
JOURNAL OF CHEMICAL PHYSICS 115(12): 5477-5484.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman JM, Wang DY, Huang XC, Huarte-Larranaga F, Manthe U (2001)
The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction.
JOURNAL OF CHEMICAL PHYSICS 114(21): 9683-9684.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller W, Rozhenko AB (2001)
On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (3): 845-850.
PUB | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller W, Rozhenko AJB, Alijah A (2001)
Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods.
JOURNAL OF ORGANOMETALLIC CHEMISTRY 617-618(1): 435-443.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott T, Jutzi P, Schoeller W, Stammler A, Stammler H-G (2001)
Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes.
ORGANOMETALLICS 20(25): 5492-5494.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae D (2001)
Numerical self-consistent field method for polyatomic molecules.
MOLECULAR PHYSICS 99(4): 327-334.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Bertrand G, Eisfeld W, Nyulaszi L, Reau R, Regitz M, Szieberth D (2000)
Diphosphetes-substituent stabilized ring systems.
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 (11): 2324-2327.
PUB | DOI | WoS
 
2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe U (2000)
Direct Calculation of Reaction Rates.
In: Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Riganelli A, Lagana A (Eds); Berlin/Heidelberg: Springer-Verlag: 130.
PUB
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae D, Reiher M, Hinze J (2000)
Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 76(4): 473-499.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat D, Hoffbauer W, Rozhenko AB, Schoeller W, Povolotskii MI (2000)
NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes.
MAGNETIC RESONANCE IN CHEMISTRY 38(10): 861-866.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
Schoeller W, Eisner D, Grigoleit S, Rozhenko AB, Alijah A (2000)
On the transition metal complexation (Fischer-type) of phosphanylcarbenes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122(41): 10115-10120.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato T, Gornitzka H, Baceiredo A, Schoeller W, Bertrand G (2000)
A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations.
SCIENCE 289(5480): 754-756.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Manthe U, Matzkies F (2000)
Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results.
JOURNAL OF CHEMICAL PHYSICS 113(14): 5725-5731.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner M, Nieger M, Ruban A, Schoeller W, Niecke E (2000)
Synthesis of the adduct DMAP center dot BrP(=N-Mes)(2) and of the salt [(DMAP)(2)P(=NMes)(2)]Br+.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 39(15): 2768-2771.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Sundermann A, Schoeller W (2000)
Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122(19): 4729-4734.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
Andrae D, Reiher M, Hinze J (2000)
A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms.
CHEMICAL PHYSICS LETTERS 320(5-6): 457-468.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Schoeller W, Rozhenko A (2000)
Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2): 375-381.
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe U (2000)
Reaction dynamics.
NACHRICHTEN AUS DER CHEMIE 48(3): 305-308.
PUB
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Huarte-Larranaga F, Manthe U (2000)
Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate.
JOURNAL OF CHEMICAL PHYSICS 113(13): 5115-5118.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Matzkies F, Manthe U (2000)
Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl.
JOURNAL OF CHEMICAL PHYSICS 112(1): 130-136.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Rozhenko AB, Schoeller W, Povolotskii MI (2000)
Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 498(1-3): 1-20.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller W (2000)
On the electronic properties of substituted phosphanylcarbenes.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2): 369-374.
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Andrae D (2000)
Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS 336(6): 413-525.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Vilsmaier E, Roth W, Eisfeld W, Preis A, Bergstrasser U, Philipp R, Schwarzl S, Schmadel K, Magnano M (1999)
Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent.
JOURNAL OF MOLECULAR STRUCTURE 513(1-3): 117-126.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Eisfeld W, Maurer G (1999)
Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations.
JOURNAL OF PHYSICAL CHEMISTRY B 103(27): 5716-5729.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Weber L, Uthmann S, Stammler H-G, Neumann B, Schoeller W, Boese R, Bläser D (1999)
Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles.
European Journal of Inorganic Chemistry (12): 2369-2381.
PUB | WoS
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Schoeller W, Schneider R, Tubbesing U (1999)
Interaction of donors with electron deficient low-coordinated phosphorus compounds.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 146: 781-784.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
Schoeller W, Sundermann A, Reiher M, Rozhenko A (1999)
On the bonding properties of diphosphanylmethanide complexes with the group-14 elements silicon, germanium, tin, and lead in their divalent oxidation states.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (7): 1155-1159.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke E, Fuchs A, Nieger M, Schmidt O, Schoeller W (1999)
1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38(20): 3031-3034.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Weber L, Schnieder M, Stammler H-G, Neumann B, Schoeller W (1999)
Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles.
European Journal of Inorganic Chemistry (7): 1193-1198.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Schoeller W, Friedrich O, Sundermann A, Rozhenko A (1999)
Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me).
ORGANOMETALLICS 18(11): 2099-2106.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke E, Nieger M, Schmidt O, Gudat D, Schoeller W (1999)
Spectroscopic and structural characterization of a phosphavinylidene carbenoid, Mes*-P=C(Cl){Li(DME)(2)}: Stabilization of a carbenanionic center by a cisoid lone pair interaction.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 121(3): 519-522.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann A, Schoeller W (1999)
Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes.
INORGANIC CHEMISTRY 38(26): 6261-6270.
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Canac Y, Bourissou D, Gornitzka H, Schoeller W, Baceiredo A, Bertrand G (1999)
2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 146: 37-40.
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Weber L, Scheffer MH, Stammler H-G, Neumann B, Schoeller W, Sundermann A, Laali K (1999)
Formation of Ferriophosphanyl- and Ferrioarsanyl-Functionalized Carbocation Salts by Alkylation, Protonation and Silylation of (η5-C5Me5)(CO)2FePn=C(NMe2)2 (Pn = P, As).
Organometallics 18(20): 4216-4221.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp UH, Jutzi P, Mix A, Neumam B, Stammler H-G, Schoeller W (1999)
Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38(13-14): 2048-2050.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Manthe U, Bian WS, Werner HJ (1999)
Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction.
CHEMICAL PHYSICS LETTERS 313(3-4): 647-654.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Matzkies F, Manthe U (1999)
Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach.
JOURNAL OF CHEMICAL PHYSICS 110(1): 88-96.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Schoeller W, Sundermann A, Reiher M (1999)
Bonding properties of amidinate complexes of the group 14 elements silicon, germanium, tin, and lead in their divalent and tetravalent oxidation states.
INORGANIC CHEMISTRY 38(1): 29-37.
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko AB, Schoeller W, Povolotskii MI (1999)
Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2.
MAGNETIC RESONANCE IN CHEMISTRY 37(8): 551-563.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Eisfeld W, Regitz M (1998)
Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes.
JOURNAL OF ORGANIC CHEMISTRY 63(9): 2814-2823.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Schoeller W, Sundermann A (1998)
Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation.
INORGANIC CHEMISTRY 37(12): 3034-3039.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Sundermann A, Reiher M, Schoeller W (1998)
Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (3): 305-310.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller W, Tubbesing U, Rozhenko AB (1998)
1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (7): 951-955.
PUB | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt H, Keitemeyer S, Neumann B, Stammler H-G, Schoeller W, Jutzi P (1998)
Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand.
ORGANOMETALLICS 17(11): 2149-2151.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
Schoeller W (1998)
On the electronic structure of dihalogenophosphenium cations.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 422(1-3): 285-291.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt O, Fuchs A, Gudat D, Nieger M, Hoffbauer W, Niecke E, Schoeller W (1998)
Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 37(7): 949-952.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
Meier C, Engel V, Manthe U (1998)
An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses.
JOURNAL OF CHEMICAL PHYSICS 109(1): 36-41.
PUB | DOI | WoS
 

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