Please note that PUB no longer supports Internet Explorer versions 8 or 9 (or earlier).

We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.

403 Publikationen

2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen, CKG, Nieger, M, Schoeller, Wolfgang, Zenneck, U, and Niecke, E. “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 (2002): 2015-2015.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab, M, Sundermann, A, Schick, G, Nieger, M, Schoeller, Wolfgang, and Niecke, E. “NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177.8-9 (2002): 2153-2154.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617967
Andrae, Dirk. “Numerical self-consistent field method for polyatomic molecules”. MOLECULAR PHYSICS 99.4 (2001): 327-334.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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.
PUB
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Manthe, Uwe. “Reaction dynamics”. NACHRICHTEN AUS DER CHEMIE 48.3 (2000): 305-308.
PUB
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
Schoeller, Wolfgang. “On the electronic properties of substituted phosphanylcarbenes”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2 (2000): 369-374.
PUB | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | WoS
 
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.
PUB | WoS
 
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.
PUB | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | WoS
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS
 

Filter und Suchbegriffe

department=17982

Suche

Publikationen filtern

Darstellung / Sortierung

Zitationsstil: mla

Export / Einbettung