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401 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu, A, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 8 (2002): 1953-1956.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller, Wolfgang, and Grigoleit, S. “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 (2002): 405-409.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit, S, Alijah, A, Rozhenko, AB, Streubel, R, and Schoeller, Wolfgang. “Donor-acceptor interactions with electrophilic terminal phosphinidene complexes”. JOURNAL OF ORGANOMETALLIC CHEMISTRY 643-644 (2002): 223-230.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller, Wolfgang, Begemann, C, Niecke, E, and Gudat, D. “Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives”. JOURNAL OF PHYSICAL CHEMISTRY A 105.47 (2001): 10731-10738.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller, Wolfgang, Rozhenko, AB, and Grigoleit, S. “On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 11 (2001): 2891-2898.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae, Dirk, Brodbeck, R, and Hinze, J. “Examination of several density functionals in numerical Kohn-Sham calculations for atoms”. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82.5 (2001): 227-241.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole, S, Gornitzka, H, Schoeller, Wolfgang, Bourissou, D, and Bertrand, G. “(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent”. SCIENCE 292.5523 (2001): 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, Wolfgang, and Niecke, E. “(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies”. ORGANOMETALLICS 20.9 (2001): 1770-1775.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe, Uwe, and Huarte-Larranaga, F. “Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation”. CHEMICAL PHYSICS LETTERS 349.3-4 (2001): 321-328.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga, F, and Manthe, Uwe. “Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations”. JOURNAL OF PHYSICAL CHEMISTRY A 105.12 (2001): 2522-2529.
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, Uwe. “Reaction Rates”. Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. Ed. Jakubetz W. Berlin/Heidelberg: Springer-Verlag, 2001. 167.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer, M, Manthe, Uwe, and Stock, G. “Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics”. JOURNAL OF CHEMICAL PHYSICS 114.5 (2001): 2001-2012.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier, C, and Manthe, Uwe. “Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster”. JOURNAL OF CHEMICAL PHYSICS 115.12 (2001): 5477-5484.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman, JM, Wang, DY, Huang, XC, Huarte-Larranaga, F, and Manthe, Uwe. “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 (2001): 9683-9684.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller, Wolfgang, and Rozhenko, AB. “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 (2001): 845-850.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller, Wolfgang, Rozhenko, AJB, and Alijah, A. “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 (2001): 435-443.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott, T, Jutzi, Peter, Schoeller, Wolfgang, Stammler, A, and Stammler, Hans-Georg. “Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes”. ORGANOMETALLICS 20.25 (2001): 5492-5494.
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae, Dirk. “Numerical self-consistent field method for polyatomic molecules”. MOLECULAR PHYSICS 99.4 (2001): 327-334.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Bertrand, G, Eisfeld, Wolfgang, Nyulaszi, L, Reau, R, Regitz, M, and Szieberth, D. “Diphosphetes-substituent stabilized ring systems”. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 11 (2000): 2324-2327.
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe, Uwe. “Direct Calculation of Reaction Rates”. Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. Ed. A. Riganelli and A. Lagana. Berlin/Heidelberg: Springer-Verlag, 2000. 130.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae, Dirk, Reiher, M, and Hinze, J. “Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations”. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 76.4 (2000): 473-499.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat, D, Hoffbauer, W, Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. “NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes”. MAGNETIC RESONANCE IN CHEMISTRY 38.10 (2000): 861-866.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
Schoeller, Wolfgang, Eisner, D, Grigoleit, S, Rozhenko, AB, and Alijah, A. “On the transition metal complexation (Fischer-type) of phosphanylcarbenes”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122.41 (2000): 10115-10120.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato, T, Gornitzka, H, Baceiredo, A, Schoeller, Wolfgang, and Bertrand, G. “A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations”. SCIENCE 289.5480 (2000): 754-756.
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Manthe, Uwe, and Matzkies, F. “Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results”. JOURNAL OF CHEMICAL PHYSICS 113.14 (2000): 5725-5731.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner, M, Nieger, M, Ruban, A, Schoeller, Wolfgang, and Niecke, E. “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 (2000): 2768-2771.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Sundermann, A, and Schoeller, Wolfgang. “Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 122.19 (2000): 4729-4734.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
Andrae, Dirk, Reiher, M, and Hinze, J. “A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms”. CHEMICAL PHYSICS LETTERS 320.5-6 (2000): 457-468.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Schoeller, Wolfgang, and Rozhenko, A. “Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2 (2000): 375-381.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, Uwe. “Reaction dynamics”. NACHRICHTEN AUS DER CHEMIE 48.3 (2000): 305-308.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Huarte-Larranaga, F, and Manthe, Uwe. “Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate”. JOURNAL OF CHEMICAL PHYSICS 113.13 (2000): 5115-5118.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Matzkies, F, and Manthe, Uwe. “Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl”. JOURNAL OF CHEMICAL PHYSICS 112.1 (2000): 130-136.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. “Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 498.1-3 (2000): 1-20.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, Wolfgang. “On the electronic properties of substituted phosphanylcarbenes”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2 (2000): 369-374.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Andrae, Dirk. “Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules”. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS 336.6 (2000): 413-525.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Vilsmaier, E, Roth, W, Eisfeld, Wolfgang, Preis, A, Bergstrasser, U, Philipp, R, Schwarzl, S, Schmadel, K, and Magnano, M. “Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent”. JOURNAL OF MOLECULAR STRUCTURE 513.1-3 (1999): 117-126.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Eisfeld, Wolfgang, and Maurer, G. “Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations”. JOURNAL OF PHYSICAL CHEMISTRY B 103.27 (1999): 5716-5729.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Weber, Lothar, Uthmann, Stefan, Stammler, Hans-Georg, Neumann, Beate, Schoeller, Wolfgang, Boese, Roland, and Bläser, Dieter. “Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles”. European Journal of Inorganic Chemistry 12 (1999): 2369-2381.
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1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Schoeller, Wolfgang, Schneider, R, and Tubbesing, U. “Interaction of donors with electron deficient low-coordinated phosphorus compounds”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 146 (1999): 781-784.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
Schoeller, Wolfgang, Sundermann, A, Reiher, M, and Rozhenko, A. “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 (1999): 1155-1159.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke, E, Fuchs, A, Nieger, M, Schmidt, O, and Schoeller, Wolfgang. “1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38.20 (1999): 3031-3034.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Weber, Lothar, Schnieder, M., Stammler, Hans-Georg, Neumann, Beate, and Schoeller, Wolfgang. “Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles”. European Journal of Inorganic Chemistry 7 (1999): 1193-1198.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Schoeller, Wolfgang, Friedrich, O, Sundermann, A, and Rozhenko, A. “Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)”. ORGANOMETALLICS 18.11 (1999): 2099-2106.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke, E, Nieger, M, Schmidt, O, Gudat, D, and Schoeller, Wolfgang. “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 (1999): 519-522.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann, A, and Schoeller, Wolfgang. “Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes”. INORGANIC CHEMISTRY 38.26 (1999): 6261-6270.
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Canac, Y, Bourissou, D, Gornitzka, H, Schoeller, Wolfgang, Baceiredo, A, and Bertrand, G. “2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 146 (1999): 37-40.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Weber, Lothar, Scheffer, Matthias H., Stammler, Hans-Georg, Neumann, Beate, Schoeller, Wolfgang, Sundermann, A., and Laali, Kenneth. “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 (1999): 4216-4221.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp, UH, Jutzi, Peter, Mix, Andreas, Neumam, B, Stammler, Hans-Georg, and Schoeller, Wolfgang. “Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38.13-14 (1999): 2048-2050.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Manthe, Uwe, Bian, WS, and Werner, HJ. “Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction”. CHEMICAL PHYSICS LETTERS 313.3-4 (1999): 647-654.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Matzkies, F, and Manthe, Uwe. “Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach”. JOURNAL OF CHEMICAL PHYSICS 110.1 (1999): 88-96.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Schoeller, Wolfgang, Sundermann, A, and Reiher, M. “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 (1999): 29-37.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko, AB, Schoeller, Wolfgang, and Povolotskii, MI. “Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2”. MAGNETIC RESONANCE IN CHEMISTRY 37.8 (1999): 551-563.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Eisfeld, Wolfgang, and Regitz, M. “Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes”. JOURNAL OF ORGANIC CHEMISTRY 63.9 (1998): 2814-2823.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Schoeller, Wolfgang, and Sundermann, A. “Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation”. INORGANIC CHEMISTRY 37.12 (1998): 3034-3039.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Sundermann, A, Reiher, M, and Schoeller, Wolfgang. “Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 3 (1998): 305-310.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller, Wolfgang, Tubbesing, U, and Rozhenko, AB. “1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 7 (1998): 951-955.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt, H, Keitemeyer, S, Neumann, B, Stammler, Hans-Georg, Schoeller, Wolfgang, and Jutzi, Peter. “Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand”. ORGANOMETALLICS 17.11 (1998): 2149-2151.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
Schoeller, Wolfgang. “On the electronic structure of dihalogenophosphenium cations”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 422.1-3 (1998): 285-291.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt, O, Fuchs, A, Gudat, D, Nieger, M, Hoffbauer, W, Niecke, E, and Schoeller, Wolfgang. “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 (1998): 949-952.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
Meier, C, Engel, V, and Manthe, Uwe. “An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses”. JOURNAL OF CHEMICAL PHYSICS 109.1 (1998): 36-41.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Manthe, Uwe, and Matzkies, F. “Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN”. CHEMICAL PHYSICS LETTERS 282.5-6 (1998): 442-449.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
Gerdts, T, and Manthe, Uwe. “A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine”. CHEMICAL PHYSICS LETTERS 295.3 (1998): 167-174.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Pesce, L, Gerdts, Y, Manthe, Uwe, and Saalfrank, P. “Variational wave packet method for dissipative photodesorption problems”. CHEMICAL PHYSICS LETTERS 288.2-4 (1998): 383-390.
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Matzkies, F, and Manthe, Uwe. “Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH”. JOURNAL OF CHEMICAL PHYSICS 108.12 (1998): 4828-4836.
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Canac, Y, Bourissou, D, Baceiredo, A, Gornitzka, H, Schoeller, Wolfgang, and Bertrand, G. “Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds”. SCIENCE 279.5359 (1998): 2080-2082.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Siemeling, U, Turk, T, Schoeller, Wolfgang, Redshaw, C, and Gibson, VC. “Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring”. INORGANIC CHEMISTRY 37.18 (1998): 4738-4739.
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
Schoeller, Wolfgang, and Tubbesing, U. “The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation”. INORGANIC CHEMISTRY 37.13 (1998): 3183-3185.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
Gerdts, T, and Manthe, Uwe. “The resonance Raman spectrum of CH3I: An application of the MCTDH approach”. JOURNAL OF CHEMICAL PHYSICS 107.17 (1997): 6584-6593.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
Schoeller, Wolfgang, and Schneider, R. “Donor complexes of silylene, germylene, and stannylene”. CHEMISCHE BERICHTE-RECUEIL 130.7 (1997): 1013-1020.
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1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
Rosenberger, Martina. Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. Bielefeld (Germany): Bielefeld University, 1997.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Canac, Y, Baceiredo, A, Schoeller, Wolfgang, Gigmes, D, and Bertrand, G. “A room temperature stable 1,3-diphosphaallyl radical”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 119.32 (1997): 7579-7580.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
Schrodel, HP, Noth, H, SchmidtAmelunxen, M, Schoeller, Wolfgang, and Schmidpeter, A. “An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane”. CHEMISCHE BERICHTE-RECUEIL 130.12 (1997): 1801-1805.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
Strutwolf, J, and Schoeller, Wolfgang. “Digital simulation of potential step experiments using the extrapolation method”. ELECTROANALYSIS 9.18 (1997): 1403-1408.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
Gerdts, T, and Manthe, Uwe. “A wave packet approach to the Liouville-von Neumann equation for dissipative systems”. JOURNAL OF CHEMICAL PHYSICS 106.8 (1997): 3017-3023.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
Matzkies, F, and Manthe, Uwe. “A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants”. JOURNAL OF CHEMICAL PHYSICS 106.7 (1997): 2646-2653.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
Andrae, Dirk. “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 (1997): 4435-4451.
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
Andrae, Dirk, and Hinze, J. “Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations”. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 63.1 (1997): 65-91.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Salzgeber, RF, Manthe, Uwe, Weiss, T, and Schlier, C. “Improved L(2)-stabilization theory to compute resonances under multichannel conditions”. CHEMICAL PHYSICS LETTERS 249.3-4 (1996): 237-243.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
Thelen, V, Schmidt, D, Nieger, M, Niecke, E, and Schoeller, Wolfgang. “Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 35.3 (1996): 313-315.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
Alcaraz, G, Baceiredo, A, Nieger, M, Schoeller, Wolfgang, and Bertrand, G. “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 (1996): 2458-2462.
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
Schoeller, Wolfgang, Strutwolf, J, and Niecke, E. “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 (1996): 674-674.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
Schoeller, Wolfgang, and Tubbesing, U. “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 (1996): 419-425.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Alcaraz, G, Piquet, V, Baceiredo, A, Dahan, F, Schoeller, Wolfgang, and Bertrand, G. “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 (1996): 1060-1065.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
Schoeller, Wolfgang, and Strutwolf, J. “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 (1996): 673-673.
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
Strutwolf, J, and Schoeller, Wolfgang. “Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation”. ELECTROANALYSIS 8.11 (1996): 1034-1039.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
Manthe, Uwe. “A time-dependent discrete variable representation for (multiconfiguration) Hartree methods”. JOURNAL OF CHEMICAL PHYSICS 105.16 (1996): 6989-6994.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Manthe, Uwe. “Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems”. Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. Ed. Chergui M. Singapore: World Scientific Publishing, 1996. 90.
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Manthe, Uwe, and Matzkies, F. “Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates”. CHEMICAL PHYSICS LETTERS 252.1-2 (1996): 71-76.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Schoeller, Wolfgang, Tubbesing, U, Begeman, C, and Strutwolf, J. “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 (1996): 101-104.
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Niecke, E, Becker, P, Fuchs, A, Nieger, M, Schiffer, T, and Schoeller, Wolfgang. “Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 110.1-4 (1996): 613-616.
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
Schoeller, Wolfgang, Haug, W, Strutwolf, J, and Busch, T. “The phospha-2-allyl-system: Electrochemical and quantum chemical investigations”. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 92.10 (1996): 1751-1755.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Manthe, Uwe. “Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets”. CHEMICAL PHYSICS LETTERS 241.5-6 (1995): 497-501.
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
Stiehler, Johannes. Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome. Bielefeld (Germany): Bielefeld University, 1995.
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
Schoeller, Wolfgang, and TUBBESING, U. “RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 343 (1995): 49-55.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
Schoeller, Wolfgang, GOETTE, B, and TUBBESING, U. “ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE”. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 8.11 (1995): 742-746.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
Schoeller, Wolfgang. “ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE”. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 332.3 (1995): 225-229.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
Schoeller, Wolfgang, STRUTWOLF, J, TUBBESING, U, and BEGEMANN, C. “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 (1995): 2329-2334.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
NIECKE, E, FUCHS, A, BAUMEISTER, F, NIEGER, M, and Schoeller, Wolfgang. “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 (1995): 555-557.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
NIECKE, E, BECKER, P, NIEGER, M, STALKE, D, and Schoeller, Wolfgang. “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 (1995): 1849-1852.
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
Manthe, Uwe. “A new time-dependent approach to the direct calculation of reaction rates”. JOURNAL OF CHEMICAL PHYSICS 102.23 (1995): 9205-9213.
PUB | DOI | WoS
 

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