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401 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu, A., Gornitzka, H., Schoeller, W., Bourissou, D., Bertrand, G.: A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 1953-1956 (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller, W., 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. 405-409 (2002).
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit, S., Alijah, A., Rozhenko, A.B., Streubel, R., Schoeller, W.: Donor-acceptor interactions with electrophilic terminal phosphinidene complexes. JOURNAL OF ORGANOMETALLIC CHEMISTRY. 643-644, 223-230 (2002).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae, D., Brodbeck, R., Hinze, J.: Examination of several density functionals in numerical Kohn-Sham calculations for atoms. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 82, 227-241 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller, W., Begemann, C., Niecke, E., Gudat, D.: Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives. JOURNAL OF PHYSICAL CHEMISTRY A. 105, 10731-10738 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller, W., Rozhenko, A.B., Grigoleit, S.: On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 2891-2898 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole, S., Gornitzka, H., Schoeller, W., Bourissou, D., Bertrand, G.: (Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent. SCIENCE. 292, 1901-1903 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab, M., Sundermann, A., Schick, G., Loew, A., Nieger, M., Schoeller, W., Niecke, E.: (NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies. ORGANOMETALLICS. 20, 1770-1775 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe, U., Huarte-Larranaga, F.: Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS. 349, 321-328 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga, F., Manthe, U.: Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations. JOURNAL OF PHYSICAL CHEMISTRY A. 105, 2522-2529 (2001).
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2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe, U.: Reaction Rates. In: W., J. (ed.) Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. p. 167. Springer-Verlag, Berlin/Heidelberg (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer, M., Manthe, U., Stock, G.: Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics. JOURNAL OF CHEMICAL PHYSICS. 114, 2001-2012 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier, C., Manthe, U.: Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster. JOURNAL OF CHEMICAL PHYSICS. 115, 5477-5484 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman, J.M., Wang, D.Y., Huang, X.C., Huarte-Larranaga, F., Manthe, U.: 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, 9683-9684 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617849
Schoeller, W., Rozhenko, A.B.: On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 845-850 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617971
Schoeller, W., Rozhenko, A.J.B., 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, 435-443 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615684
Pott, T., Jutzi, P., Schoeller, W., Stammler, A., Stammler, H.-G.: Photochemical cleavage of pentamethylcyclopentadienyl-gallium bonds: An alternative approach to the formation of digallanes. ORGANOMETALLICS. 20, 5492-5494 (2001).
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2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae, D.: Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS. 99, 327-334 (2001).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052
Bertrand, G., Eisfeld, W., Nyulaszi, L., Reau, R., Regitz, M., Szieberth, D.: Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2. 2324-2327 (2000).
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2000 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1896741
Manthe, U.: Direct Calculation of Reaction Rates. In: Riganelli, A. and Lagana, A. (eds.) Lecture notes in Chemistry, Vol. 75: Reaction and Molecular Dynamics. p. 130. Springer-Verlag, Berlin/Heidelberg (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620833
Andrae, D., Reiher, M., Hinze, J.: Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 76, 473-499 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618700
Schoeller, W., Eisner, D., Grigoleit, S., Rozhenko, A.B., Alijah, A.: On the transition metal complexation (Fischer-type) of phosphanylcarbenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 122, 10115-10120 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618849
Gudat, D., Hoffbauer, W., Rozhenko, A.B., Schoeller, W., Povolotskii, M.I.: NMR spectroscopic and computational study of static and dynamic E/Z isomerism in aminoiminophosphines R2N-P = NMes. MAGNETIC RESONANCE IN CHEMISTRY. 38, 861-866 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619399
Kato, T., Gornitzka, H., Baceiredo, A., Schoeller, W., Bertrand, G.: A cyclic carbanionic valence isomer of a carbocation: Diphosphino analogs of diaminocarbocations. SCIENCE. 289, 754-756 (2000).
PUB | DOI | WoS | PubMed | Europe PMC
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897160
Manthe, U., Matzkies, F.: Rotational effects in the H2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results. JOURNAL OF CHEMICAL PHYSICS. 113, 5725-5731 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619316
Blattner, M., Nieger, M., Ruban, A., Schoeller, W., 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, 2768-2771 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1619900
Sundermann, A., Schoeller, W.: Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 122, 4729-4734 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620104
Andrae, D., Reiher, M., Hinze, J.: A comparative study of finite nucleus models far low-lying states of few-electron high-Z atoms. CHEMICAL PHYSICS LETTERS. 320, 457-468 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Schoeller, W., Rozhenko, A.: Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 375-381 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, U.: Reaction dynamics. NACHRICHTEN AUS DER CHEMIE. 48, 305-308 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Huarte-Larranaga, F., Manthe, U.: Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS. 113, 5115-5118 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Matzkies, F., Manthe, U.: Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl. JOURNAL OF CHEMICAL PHYSICS. 112, 130-136 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Rozhenko, A.B., Schoeller, W., Povolotskii, M.I.: Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. 498, 1-20 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, W.: On the electronic properties of substituted phosphanylcarbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 369-374 (2000).
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Andrae, D.: Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS. 336, 413-525 (2000).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Vilsmaier, E., Roth, W., Eisfeld, W., Preis, A., Bergstrasser, U., Philipp, R., Schwarzl, S., Schmadel, K., Magnano, M.: Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE. 513, 117-126 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Eisfeld, W., Maurer, G.: Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY B. 103, 5716-5729 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Weber, L., Uthmann, S., Stammler, H.-G., Neumann, B., Schoeller, W., Boese, R., Bläser, D.: Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles. European Journal of Inorganic Chemistry. 2369-2381 (1999).
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1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Schoeller, W., Schneider, R., Tubbesing, U.: Interaction of donors with electron deficient low-coordinated phosphorus compounds. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 146, 781-784 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
Schoeller, W., Sundermann, A., Reiher, M., 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. 1155-1159 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
Niecke, E., Fuchs, A., Nieger, M., Schmidt, O., Schoeller, W.: 1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 38, 3031-3034 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Weber, L., Schnieder, M., Stammler, H.-G., Neumann, B., Schoeller, W.: Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles. European Journal of Inorganic Chemistry. 1193-1198 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Schoeller, W., Friedrich, O., Sundermann, A., Rozhenko, A.: Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS. 18, 2099-2106 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
Niecke, E., Nieger, M., Schmidt, O., Gudat, D., Schoeller, W.: 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, 519-522 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Sundermann, A., Schoeller, W.: Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY. 38, 6261-6270 (1999).
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
Canac, Y., Bourissou, D., Gornitzka, H., Schoeller, W., Baceiredo, A., Bertrand, G.: 2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 146, 37-40 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Weber, L., Scheffer, M.H., Stammler, H.-G., Neumann, B., Schoeller, W., Sundermann, A., Laali, K.: 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, 4216-4221 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Berlekamp, U.H., Jutzi, P., Mix, A., Neumam, B., Stammler, H.-G., Schoeller, W.: Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 38, 2048-2050 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Manthe, U., Bian, W.S., Werner, H.J.: Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS. 313, 647-654 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Matzkies, F., Manthe, U.: Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach. JOURNAL OF CHEMICAL PHYSICS. 110, 88-96 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Schoeller, W., Sundermann, A., 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, 29-37 (1999).
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Rozhenko, A.B., Schoeller, W., Povolotskii, M.I.: Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2. MAGNETIC RESONANCE IN CHEMISTRY. 37, 551-563 (1999).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Eisfeld, W., Regitz, M.: Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes. JOURNAL OF ORGANIC CHEMISTRY. 63, 2814-2823 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Sundermann, A., Reiher, M., Schoeller, W.: Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 305-310 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Schoeller, W., Sundermann, A.: Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation. INORGANIC CHEMISTRY. 37, 3034-3039 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
Schoeller, W.: On the electronic structure of dihalogenophosphenium cations. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM. 422, 285-291 (1998).
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
Schoeller, W., Tubbesing, U., Rozhenko, A.B.: 1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 951-955 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Schmidt, H., Keitemeyer, S., Neumann, B., Stammler, H.-G., Schoeller, W., Jutzi, P.: Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand. ORGANOMETALLICS. 17, 2149-2151 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Schmidt, O., Fuchs, A., Gudat, D., Nieger, M., Hoffbauer, W., Niecke, E., Schoeller, W.: 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, 949-952 (1998).
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
Meier, C., Engel, V., Manthe, U.: An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses. JOURNAL OF CHEMICAL PHYSICS. 109, 36-41 (1998).
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Manthe, U., Matzkies, F.: Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN. CHEMICAL PHYSICS LETTERS. 282, 442-449 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
Gerdts, T., Manthe, U.: A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine. CHEMICAL PHYSICS LETTERS. 295, 167-174 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Pesce, L., Gerdts, Y., Manthe, U., Saalfrank, P.: Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS. 288, 383-390 (1998).
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1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Matzkies, F., Manthe, U.: Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH. JOURNAL OF CHEMICAL PHYSICS. 108, 4828-4836 (1998).
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Canac, Y., Bourissou, D., Baceiredo, A., Gornitzka, H., Schoeller, W., Bertrand, G.: Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds. SCIENCE. 279, 2080-2082 (1998).
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Siemeling, U., Turk, T., Schoeller, W., Redshaw, C., Gibson, V.C.: Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring. INORGANIC CHEMISTRY. 37, 4738-4739 (1998).
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
Schoeller, W., Tubbesing, U.: The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation. INORGANIC CHEMISTRY. 37, 3183-3185 (1998).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
Gerdts, T., Manthe, U.: The resonance Raman spectrum of CH3I: An application of the MCTDH approach. JOURNAL OF CHEMICAL PHYSICS. 107, 6584-6593 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
Schoeller, W., Schneider, R.: Donor complexes of silylene, germylene, and stannylene. CHEMISCHE BERICHTE-RECUEIL. 130, 1013-1020 (1997).
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1997 | Bielefelder E-Dissertation | PUB-ID: 2305135
Rosenberger, M.: Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. Bielefeld University, Bielefeld (Germany) (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
Schrodel, H.P., Noth, H., SchmidtAmelunxen, M., Schoeller, W., Schmidpeter, A.: An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane. CHEMISCHE BERICHTE-RECUEIL. 130, 1801-1805 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
Canac, Y., Baceiredo, A., Schoeller, W., Gigmes, D., Bertrand, G.: A room temperature stable 1,3-diphosphaallyl radical. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 119, 7579-7580 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
Strutwolf, J., Schoeller, W.: Digital simulation of potential step experiments using the extrapolation method. ELECTROANALYSIS. 9, 1403-1408 (1997).
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
Gerdts, T., Manthe, U.: A wave packet approach to the Liouville-von Neumann equation for dissipative systems. JOURNAL OF CHEMICAL PHYSICS. 106, 3017-3023 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
Matzkies, F., Manthe, U.: A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants. JOURNAL OF CHEMICAL PHYSICS. 106, 2646-2653 (1997).
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
Andrae, D.: 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, 4435-4451 (1997).
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
Andrae, D., Hinze, J.: Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 63, 65-91 (1997).
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Salzgeber, R.F., Manthe, U., Weiss, T., Schlier, C.: Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS. 249, 237-243 (1996).
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
Thelen, V., Schmidt, D., Nieger, M., Niecke, E., Schoeller, W.: Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH. 35, 313-315 (1996).
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
Alcaraz, G., Baceiredo, A., Nieger, M., Schoeller, W., 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, 2458-2462 (1996).
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
Schoeller, W., Strutwolf, J., 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, 674-674 (1996).
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
Schoeller, W., 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, 419-425 (1996).
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Alcaraz, G., Piquet, V., Baceiredo, A., Dahan, F., Schoeller, W., 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, 1060-1065 (1996).
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
Schoeller, W., 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, 673-673 (1996).
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
Strutwolf, J., Schoeller, W.: Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation. ELECTROANALYSIS. 8, 1034-1039 (1996).
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
Manthe, U.: A time-dependent discrete variable representation for (multiconfiguration) Hartree methods. JOURNAL OF CHEMICAL PHYSICS. 105, 6989-6994 (1996).
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Manthe, U.: 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: M., C. (ed.) Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems. p. 90. World Scientific Publishing, Singapore (1996).
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Manthe, U., Matzkies, F.: Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates. CHEMICAL PHYSICS LETTERS. 252, 71-76 (1996).
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Schoeller, W., Tubbesing, U., Begeman, C., 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, 101-104 (1996).
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Niecke, E., Becker, P., Fuchs, A., Nieger, M., Schiffer, T., Schoeller, W.: Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 110, 613-616 (1996).
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
Schoeller, W., Haug, W., Strutwolf, J., Busch, T.: The phospha-2-allyl-system: Electrochemical and quantum chemical investigations. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS. 92, 1751-1755 (1996).
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Manthe, U.: Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets. CHEMICAL PHYSICS LETTERS. 241, 497-501 (1995).
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
Stiehler, J.: Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome. Bielefeld University, Bielefeld (Germany) (1995).
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
Schoeller, W., TUBBESING, U.: RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 343, 49-55 (1995).
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
Schoeller, W., GOETTE, B., TUBBESING, U.: ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY. 8, 742-746 (1995).
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
Schoeller, W.: ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. 332, 225-229 (1995).
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
Schoeller, W., STRUTWOLF, J., TUBBESING, U., 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, 2329-2334 (1995).
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
NIECKE, E., BECKER, P., NIEGER, M., STALKE, D., Schoeller, W.: 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, 1849-1852 (1995).
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
NIECKE, E., FUCHS, A., BAUMEISTER, F., NIEGER, M., Schoeller, W.: 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, 555-557 (1995).
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
Manthe, U.: A new time-dependent approach to the direct calculation of reaction rates. JOURNAL OF CHEMICAL PHYSICS. 102, 9205-9213 (1995).
PUB | DOI | WoS
 

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