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400 Publikationen

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
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Manthe U, Matzkies F (1998)
Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN.
CHEMICAL PHYSICS LETTERS 282(5-6): 442-449.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
Gerdts T, Manthe U (1998)
A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine.
CHEMICAL PHYSICS LETTERS 295(3): 167-174.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Pesce L, Gerdts Y, Manthe U, Saalfrank P (1998)
Variational wave packet method for dissipative photodesorption problems.
CHEMICAL PHYSICS LETTERS 288(2-4): 383-390.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Matzkies F, Manthe U (1998)
Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH.
JOURNAL OF CHEMICAL PHYSICS 108(12): 4828-4836.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Canac Y, Bourissou D, Baceiredo A, Gornitzka H, Schoeller W, Bertrand G (1998)
Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds.
SCIENCE 279(5359): 2080-2082.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Siemeling U, Turk T, Schoeller W, Redshaw C, Gibson VC (1998)
Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring.
INORGANIC CHEMISTRY 37(18): 4738-4739.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
Schoeller W, Tubbesing U (1998)
The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation.
INORGANIC CHEMISTRY 37(13): 3183-3185.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
Gerdts T, Manthe U (1997)
The resonance Raman spectrum of CH3I: An application of the MCTDH approach.
JOURNAL OF CHEMICAL PHYSICS 107(17): 6584-6593.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
Schoeller W, Schneider R (1997)
Donor complexes of silylene, germylene, and stannylene.
CHEMISCHE BERICHTE-RECUEIL 130(7): 1013-1020.
PUB | DOI | WoS
 
1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
Rosenberger M (1997)
Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
Schrodel HP, Noth H, SchmidtAmelunxen M, Schoeller W, Schmidpeter A (1997)
An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane.
CHEMISCHE BERICHTE-RECUEIL 130(12): 1801-1805.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Canac Y, Baceiredo A, Schoeller W, Gigmes D, Bertrand G (1997)
A room temperature stable 1,3-diphosphaallyl radical.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 119(32): 7579-7580.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
Strutwolf J, Schoeller W (1997)
Digital simulation of potential step experiments using the extrapolation method.
ELECTROANALYSIS 9(18): 1403-1408.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
Gerdts T, Manthe U (1997)
A wave packet approach to the Liouville-von Neumann equation for dissipative systems.
JOURNAL OF CHEMICAL PHYSICS 106(8): 3017-3023.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
Matzkies F, Manthe U (1997)
A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants.
JOURNAL OF CHEMICAL PHYSICS 106(7): 2646-2653.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
Andrae D (1997)
Recursive evaluation of expectation values (r(k)) for arbitrary states of the relativistic one-electron atom.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 30(20): 4435-4451.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
Andrae D, Hinze J (1997)
Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 63(1): 65-91.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Salzgeber RF, Manthe U, Weiss T, Schlier C (1996)
Improved L(2)-stabilization theory to compute resonances under multichannel conditions.
CHEMICAL PHYSICS LETTERS 249(3-4): 237-243.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
Thelen V, Schmidt D, Nieger M, Niecke E, Schoeller W (1996)
Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 35(3): 313-315.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
Alcaraz G, Baceiredo A, Nieger M, Schoeller W, Bertrand G (1996)
X-ray crystal structure, ab initio calculations, and reactivity of 1,3,2 lambda(5)-diazaphosphetes: A new type of 4-pi-electron 4-membered heterocycle.
INORGANIC CHEMISTRY 35(9): 2458-2462.
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
Schoeller W, Tubbesing U (1996)
The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation.
CHEMISCHE BERICHTE 129(4): 419-425.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
Schoeller W, Strutwolf J, Niecke E (1996)
Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 111(1-4): 674-674.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Alcaraz G, Piquet V, Baceiredo A, Dahan F, Schoeller W, Bertrand G (1996)
Mechanism of the exchange reaction of halodiazirines with nucleophiles revisited. Synthesis of neutral, mono- or dicationic 4-16-membered phosphorus heterocycles.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 118(5): 1060-1065.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
Schoeller W, Strutwolf J (1996)
On the electronic structures of metaphosphate PX(3)((-)) and metaphosphite PX(2)((-)) anions, X=CH2,SIH2,NH,PH,O,S.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 111(1-4): 673-673.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
Strutwolf J, Schoeller W (1996)
Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation.
ELECTROANALYSIS 8(11): 1034-1039.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
Manthe U (1996)
A time-dependent discrete variable representation for (multiconfiguration) Hartree methods.
JOURNAL OF CHEMICAL PHYSICS 105(16): 6989-6994.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Manthe U (1996)
Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems.
In: Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. M. C (Ed); Singapore: World Scientific Publishing: 90.
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Manthe U, Matzkies F (1996)
Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates.
CHEMICAL PHYSICS LETTERS 252(1-2): 71-76.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Schoeller W, Tubbesing U, Begeman C, Strutwolf J (1996)
Cation and anion stabilities of low-coordinated ii-bonded phosphorus systems. An ab initio quantum chemical investigation.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 110(1-4): 101-104.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Niecke E, Becker P, Fuchs A, Nieger M, Schiffer T, Schoeller W (1996)
Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 110(1-4): 613-616.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
Schoeller W, Haug W, Strutwolf J, Busch T (1996)
The phospha-2-allyl-system: Electrochemical and quantum chemical investigations.
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 92(10): 1751-1755.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Manthe U (1995)
Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets.
CHEMICAL PHYSICS LETTERS 241(5-6): 497-501.
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
Stiehler J (1995)
Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome.
Bielefeld (Germany): Bielefeld University.
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
Schoeller W, TUBBESING U (1995)
RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS.
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 343: 49-55.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
Schoeller W, GOETTE B, TUBBESING U (1995)
ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 8(11): 742-746.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
Schoeller W (1995)
ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE.
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 332(3): 225-229.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
Schoeller W, STRUTWOLF J, TUBBESING U, BEGEMANN C (1995)
HALOGEN SUBSTITUTION AT PHOSPHORUS IN PHOSPHAALKENES AND PHOSPHASILENES VERSUS BIS(METHYLENE)PHOSPHORANES - A QUANTUM-CHEMICAL EVALUATION OF BONDING PROPERTIES.
JOURNAL OF PHYSICAL CHEMISTRY 99(8): 2329-2334.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
NIECKE E, BECKER P, NIEGER M, STALKE D, Schoeller W (1995)
CARBENOID OR LITHIUM COMPLEX OF A CARBANION - SYNTHESIS AND STRUCTURE OF (ME(3)SI)(2)C=P(ARYL)=C(CL)LI(THF)(3) AND LICL ELIMINATION TO GIVE THE PHOSPHIRENE.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 34(17): 1849-1852.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
NIECKE E, FUCHS A, BAUMEISTER F, NIEGER M, Schoeller W (1995)
A P2C2 4-MEMBERED RING WITH UNUSUAL BONDING - SYNTHESIS, STRUCTURE, AND RING-OPENING OF A 1,3-DIPHOSPHACYCLOBUTANE-2,4-DIYL.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 34(5): 555-557.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
Manthe U (1995)
A new time-dependent approach to the direct calculation of reaction rates.
JOURNAL OF CHEMICAL PHYSICS 102(23): 9205-9213.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640583
Schoeller W (1995)
VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE.
CHEMICAL PHYSICS LETTERS 241(1-2): 21-25.
PUB | DOI | WoS
 

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