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407 Publikationen

2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Kato T, Gornitzka H, Baceiredo A, Schoeller W, Bertrand G (2002)
Synthesis and rearrangement of diphosphorus analogues of amidinium salts.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124(11): 2506-2512.
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Manthe U (2002)
Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems.
J. Theo. Comp. Chem. 1: 153.
PUB
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Manthe U (2002)
Quantum Molecular Dynamics with Wave Packets.
In: NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s. J. G, D. M, A. M (Eds);10. Jülich: NIC: 361.
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Scott TC, Aubert-Frecon M, Andrae D (2002)
Asymptotics of quantum mechanical atom-ion systems.
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13(3): 233-255.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
Boelsen CKG, Nieger M, Schoeller W, Zenneck U, Niecke E (2002)
From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177(8-9): 2015-2015.
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613816
Raab M, Sundermann A, Schick G, Nieger M, Schoeller W, Niecke E (2002)
NH-phosphanylamido- and PH-phosphoraneiminato transition-metal complexes: Syntheses, structures and computational studies.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 177(8-9): 2153-2154.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614028
Dumitrescu A, Gornitzka H, Schoeller W, Bourissou D, Bertrand G (2002)
A crystalline phosphenium salt featuring the electron-withdrawing 2,6-bis(trifluoromethyl)phenyl group.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (8): 1953-1956.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615478
Schoeller W, Grigoleit S (2002)
On the electronic structure of main group diazadiene complexes, with boron, aluminium, gallium and indium, a density functional evaluation.
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS (3): 405-409.
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615005
Grigoleit S, Alijah A, Rozhenko AB, Streubel R, Schoeller W (2002)
Donor-acceptor interactions with electrophilic terminal phosphinidene complexes.
JOURNAL OF ORGANOMETALLIC CHEMISTRY 643-644: 223-230.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615713
Schoeller W, Begemann C, Niecke E, Gudat D (2001)
Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives.
JOURNAL OF PHYSICAL CHEMISTRY A 105(47): 10731-10738.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615946
Schoeller W, Rozhenko AB, Grigoleit S (2001)
On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (11): 2891-2898.
PUB | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617372
Andrae D, Brodbeck R, Hinze J (2001)
Examination of several density functionals in numerical Kohn-Sham calculations for atoms.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 82(5): 227-241.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617061
Sole S, Gornitzka H, Schoeller W, Bourissou D, Bertrand G (2001)
(Amino)(aryl)carbenes: Stable singlet carbenes featuring a spectator substituent.
SCIENCE 292(5523): 1901-1903.
PUB | DOI | WoS | PubMed | Europe PMC
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1617302
Raab M, Sundermann A, Schick G, Loew A, Nieger M, Schoeller W, Niecke E (2001)
(NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies.
ORGANOMETALLICS 20(9): 1770-1775.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897139
Manthe U, Huarte-Larranaga F (2001)
Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation.
CHEMICAL PHYSICS LETTERS 349(3-4): 321-328.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897153
Huarte-Larranaga F, Manthe U (2001)
Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations.
JOURNAL OF PHYSICAL CHEMISTRY A 105(12): 2522-2529.
PUB | DOI | WoS
 
2001 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897773
Manthe U (2001)
Reaction Rates.
In: Lecture notes in Chemistry, Vol. 77: Methods in Reaction Dynamics. W. J (Ed); Berlin/Heidelberg: Springer-Verlag: 167.
PUB
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897156
Santer M, Manthe U, Stock G (2001)
Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics.
JOURNAL OF CHEMICAL PHYSICS 114(5): 2001-2012.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897142
Meier C, Manthe U (2001)
Full-dimensional quantum study of the vibrational predissociation of the I2Ne2 cluster.
JOURNAL OF CHEMICAL PHYSICS 115(12): 5477-5484.
PUB | DOI | WoS
 
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897147
Bowman JM, Wang DY, Huang XC, Huarte-Larranaga F, Manthe U (2001)
The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction.
JOURNAL OF CHEMICAL PHYSICS 114(21): 9683-9684.
PUB | DOI | WoS
 

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