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403 Publikationen

2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620774
Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition
Schoeller, Wolfgang, Pentacoordination at fluoro-substituted silanes by weak Lewis donor addition. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2). , 2000
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897145
Reaction dynamics
Manthe, Uwe, Reaction dynamics. NACHRICHTEN AUS DER CHEMIE 48 (3). , 2000
PUB
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897163
Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate
Huarte-Larranaga, F, Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS 113 (13). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897166
Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl
Matzkies, F, 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
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620477
Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation
Rozhenko, AB, Conjugation in phosphabutadienes: ab initio investigation and NMR spectral manifestation. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 498 (1-3). , 2000
PUB | DOI | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620772
On the electronic properties of substituted phosphanylcarbenes
Schoeller, Wolfgang, On the electronic properties of substituted phosphanylcarbenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2). , 2000
PUB | WoS
 
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1618989
Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules
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
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060
Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent
Vilsmaier, E, Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE 513 (1-3). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071
Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations
Eisfeld, Wolfgang, Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY B 103 (27). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621165
Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles
Weber, Lothar, Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles. European Journal of Inorganic Chemistry (12). , 1999
PUB | WoS
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621519
Interaction of donors with electron deficient low-coordinated phosphorus compounds
Schoeller, Wolfgang, Interaction of donors with electron deficient low-coordinated phosphorus compounds. 146 (). , 1999
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622657
On the bonding properties of diphosphanylmethanide complexes with the group-14 elements silicon, germanium, tin, and lead in their divalent oxidation states
Schoeller, Wolfgang, 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
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622662
Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles
Weber, Lothar, Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles. European Journal of Inorganic Chemistry (7). , 1999
PUB | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622908
Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)
Schoeller, Wolfgang, Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me). ORGANOMETALLICS 18 (11). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623362
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
Niecke, E, 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
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621587
1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex
Niecke, E, 1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38 (20). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1620938
Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes
Sundermann, A, Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes. INORGANIC CHEMISTRY 38 (26). , 1999
PUB | DOI | WoS | PubMed | Europe PMC
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622541
Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands
Berlekamp, UH, Stabilization of organosilicenium ions by means of intramolecular coordination of O, S, or P ligands. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 38 (13-14). , 1999
PUB | DOI | WoS
 
1999 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1621512
2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles
Canac, Y, 2-II and 3-II-electron diphosphorus-containing 3-membered heterocycles. 146 (). , 1999
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1621620
Formation of Ferriophosphanyl- and Ferrioarsanyl-Functionalized Carbocation Salts by Alkylation, Protonation and Silylation of (η5-C5Me5)(CO)2FePn=C(NMe2)2 (Pn = P, As)
Weber, Lothar, 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
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897169
Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction
Manthe, Uwe, Quantum-mechanical calculation of the thermal rate constant for the H2+Cl -> H+HClreaction. CHEMICAL PHYSICS LETTERS 313 (3-4). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897173
Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach
Matzkies, F, Accurate reaction rate calculations including internal and rotational motion: A statistical multi-configurational time-dependent Hartree approach. JOURNAL OF CHEMICAL PHYSICS 110 (1). , 1999
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1623719
Bonding properties of amidinate complexes of the group 14 elements silicon, germanium, tin, and lead in their divalent and tetravalent oxidation states
Schoeller, Wolfgang, 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
PUB | DOI | WoS
 
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1622401
Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2
Rozhenko, AB, Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2. MAGNETIC RESONANCE IN CHEMISTRY 37 (8). , 1999
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075
Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes
Eisfeld, Wolfgang, Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes. JOURNAL OF ORGANIC CHEMISTRY 63 (9). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625364
Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation
Schoeller, Wolfgang, Ring structure formation in transition-metal nitrido chlorides by donor-acceptor formation. INORGANIC CHEMISTRY 37 (12). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626259
Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium
Sundermann, A, Isoelectronic Arduengo-type carbene analogues with the Group IIIa elements boron, aluminum, gallium, and indium. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (3). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625219
1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties
Schoeller, Wolfgang, 1,2-diphosphetes with unusual structures - A quantum chemical investigation of bonding properties. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (7). , 1998
PUB | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625480
Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand
Schmidt, H, Germylenes and germyl cations with the 2,4-di-tert-butyl-6-(N,N-dimethylaminomethyl)phenyl ligand. ORGANOMETALLICS 17 (11). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626419
On the electronic structure of dihalogenophosphenium cations
Schoeller, Wolfgang, On the electronic structure of dihalogenophosphenium cations. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 422 (1-3). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625711
Valence isomerization in the solid state: From 1,3-diphosphacyclobutane-2,4-diyl to 1,2-dihydro-1,2-diphosphete
Schmidt, O, 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
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897222
An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses
Meier, C, An effective method for the quantum mechanical description of photoionization with ultrashort intense laser pulses. JOURNAL OF CHEMICAL PHYSICS 109 (1). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897234
Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN
Manthe, Uwe, Quantum calculations of thermal rate constants and reaction probabilities: H2+CN -> H+HCN. CHEMICAL PHYSICS LETTERS 282 (5-6). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897219
A microscopic description of dissipation in systems with strong vibronic coupling: the S1 and S2 absorption spectra of pyrazine
Gerdts, T, 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
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897226
Variational wave packet method for dissipative photodesorption problems
Pesce, L, Variational wave packet method for dissipative photodesorption problems. CHEMICAL PHYSICS LETTERS 288 (2-4). , 1998
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897231
Accurate quantum calculations of thermal rate constants employing MCTDH: H2+OH -> H+H2O and D2+OH -> D+DOH
Matzkies, F, 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
PUB | DOI | WoS
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626181
Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds
Canac, Y, Isolation of a benzene valence isomer with one-electron phosphorus-phosphorus bonds. SCIENCE 279 (5359). , 1998
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1624798
Benefits of the chelate effect: Preparation of an unsymmetrical ansa-bis(imido)molybdenum complex containing a seven-membered chelate ring
Siemeling, U, 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
PUB | DOI | WoS | PubMed | Europe PMC
 
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1625246
The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation
Schoeller, Wolfgang, The electronic structure of the tris(diaminophosphanyl)carbenium ion. A quantum chemical investigation. INORGANIC CHEMISTRY 37 (13). , 1998
PUB | DOI | WoS
 
1997 | Bielefelder E-Dissertation | PUB-ID: 2305135 OA
Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen
Rosenberger, Martina, Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. (). Bielefeld (Germany), 1997
PUB | PDF
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897237
The resonance Raman spectrum of CH3I: An application of the MCTDH approach
Gerdts, T, The resonance Raman spectrum of CH3I: An application of the MCTDH approach. JOURNAL OF CHEMICAL PHYSICS 107 (17). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627961
Donor complexes of silylene, germylene, and stannylene
Schoeller, Wolfgang, Donor complexes of silylene, germylene, and stannylene. CHEMISCHE BERICHTE-RECUEIL 130 (7). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626692
An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane
Schrodel, HP, An ylide-substituted tetraphosphene, cyclotetraphosphane, and bicyclotetraphosphane. CHEMISCHE BERICHTE-RECUEIL 130 (12). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627676
A room temperature stable 1,3-diphosphaallyl radical
Canac, Y, A room temperature stable 1,3-diphosphaallyl radical. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 119 (32). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1626328
Digital simulation of potential step experiments using the extrapolation method
Strutwolf, J, Digital simulation of potential step experiments using the extrapolation method. ELECTROANALYSIS 9 (18). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897240
A wave packet approach to the Liouville-von Neumann equation for dissipative systems
Gerdts, T, A wave packet approach to the Liouville-von Neumann equation for dissipative systems. JOURNAL OF CHEMICAL PHYSICS 106 (8). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897243
A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants
Matzkies, F, A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants. JOURNAL OF CHEMICAL PHYSICS 106 (7). , 1997
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1627292
Recursive evaluation of expectation values (r(k)) for arbitrary states of the relativistic one-electron atom
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
PUB | DOI | WoS
 
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1637328
Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations
Andrae, Dirk, Numerical electronic structure calculations for atoms .1. Generalized variable transformation and nonrelativistic calculations. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 63 (1). , 1997
PUB | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Cation and anion stabilities of low-coordinated π-bonded phosphorus systems. An ab initio quantum chemical investigation
Schoeller, Wolfgang, Cation and anion stabilities of low-coordinated π-bonded phosphorus systems. An ab initio quantum chemical investigation. Phosphorus, Sulfur, and Silicon and the Related Elements 109 (1-4). , 1996
PUB | DOI | WoS
 

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