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400 Publikationen

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 | 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 | Bielefelder E-Dissertation | PUB-ID: 2305135
Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen
Rosenberger, Martina, Zeitabhängige Formulierung des Mehr-Elektronen-Problems in Atomen. (). Bielefeld (Germany), 1997
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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 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897251
Improved L(2)-stabilization theory to compute resonances under multichannel conditions
Salzgeber, RF, Improved L(2)-stabilization theory to compute resonances under multichannel conditions. CHEMICAL PHYSICS LETTERS 249 (3-4). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628697
Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide
Thelen, V, Synthesis, structure, and reactivity of a 2,3,4-triphosphapentadienide. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 35 (3). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639471
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
Alcaraz, 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
PUB | DOI | WoS | PubMed | Europe PMC
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639066
The effect of substituting phosphorus for a ring carbon atom in the valence isomers cyclobutene, bicyclobutane, and 1,3-butadiene. A quantum-chemical investigation
Schoeller, Wolfgang, 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
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638493
Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level
Schoeller, Wolfgang, Orbital isomerism in the 1.3-diphosphacyclobutane-2.4-diyl, quantum chemical investigations at MCSCF level. 111 (1-4). , 1996
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628932
Mechanism of the exchange reaction of halodiazirines with nucleophiles revisited. Synthesis of neutral, mono- or dicationic 4-16-membered phosphorus heterocycles
Alcaraz, 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
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638490
On the electronic structures of metaphosphate PX(3)((-)) and metaphosphite PX(2)((-)) anions, X=CH2,SIH2,NH,PH,O,S
Schoeller, Wolfgang, On the electronic structures of metaphosphate PX(3)((-)) and metaphosphite PX(2)((-)) anions, X=CH2,SIH2,NH,PH,O,S. 111 (1-4). , 1996
PUB | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1628422
Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation
Strutwolf, J, Linear and cyclic sweep voltammetry at a rotating disk electrode. A digital simulation. ELECTROANALYSIS 8 (11). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897246
A time-dependent discrete variable representation for (multiconfiguration) Hartree methods
Manthe, Uwe, A time-dependent discrete variable representation for (multiconfiguration) Hartree methods. JOURNAL OF CHEMICAL PHYSICS 105 (16). , 1996
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1897793
Direct calculation of reaction rates within the multi-configurational time-dependent Hartree (MCTDH) approach, in Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems
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 (). Singapore, 1996
PUB
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897248
Iterative diagonalization within the multi-configurational time-dependent Hartree approach: Calculation of vibrationally excited states and reaction rates
Manthe, Uwe, 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
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638204
Cation and anion stabilities of low-coordinated ii-bonded phosphorus systems. An ab initio quantum chemical investigation
Schoeller, Wolfgang, Cation and anion stabilities of low-coordinated ii-bonded phosphorus systems. An ab initio quantum chemical investigation. 110 (1-4). , 1996
PUB | DOI | WoS
 
1996 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1638209
Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds
Niecke, E, Novel aspects in the synthesis of carbenoids containing P/C-p pi-bonds. 110 (1-4). , 1996
PUB | DOI | WoS
 
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1639122
The phospha-2-allyl-system: Electrochemical and quantum chemical investigations
Schoeller, Wolfgang, The phospha-2-allyl-system: Electrochemical and quantum chemical investigations. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 92 (10). , 1996
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897256
Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets
Manthe, Uwe, Calculation of initial state-selected reaction probabilities by a minimal number of wavepackets. CHEMICAL PHYSICS LETTERS 241 (5-6). , 1995
PUB | DOI | WoS
 
1995 | Bielefelder E-Dissertation | PUB-ID: 2306251
Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome
Stiehler, Johannes, Der numerische Multiconfiguration Self-Consistent Field-Ansatz für Atome. (). Bielefeld (Germany), 1995
PUB | PDF
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629383
RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS
Schoeller, Wolfgang, RELATIVE CATION VERSUS ANION STABILITIES OF LOW-COORDINATED P(III)PI-BONDED PHOSPHORUS-COMPOUNDS. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 343 (). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629283
ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE
Schoeller, Wolfgang, ELECTRONIC-STRUCTURE OF THE 1,3-DIPHOSPHETANE. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 8 (11). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641265
ON BONDING IN THE TETRAPHOSPHABICYCLO[3.3.0]OCTA-1,4-DIENE-1,4-DIOLATE DILITHIUM STRUCTURE
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
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641557
HALOGEN SUBSTITUTION AT PHOSPHORUS IN PHOSPHAALKENES AND PHOSPHASILENES VERSUS BIS(METHYLENE)PHOSPHORANES - A QUANTUM-CHEMICAL EVALUATION OF BONDING PROPERTIES
Schoeller, Wolfgang, 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
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640051
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
NIECKE, E, 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
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641357
A P2C2 4-MEMBERED RING WITH UNUSUAL BONDING - SYNTHESIS, STRUCTURE, AND RING-OPENING OF A 1,3-DIPHOSPHACYCLOBUTANE-2,4-DIYL
NIECKE, E, 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
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897258
A new time-dependent approach to the direct calculation of reaction rates
Manthe, Uwe, A new time-dependent approach to the direct calculation of reaction rates. JOURNAL OF CHEMICAL PHYSICS 102 (23). , 1995
PUB | DOI | WoS
 
1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1640583
VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE
Schoeller, Wolfgang, VINYLIDENECARBENOID - THE IMPORTANCE OF SOLVATION AND ELECTRON CORRELATION-EFFECTS ON ITS STRUCTURE. CHEMICAL PHYSICS LETTERS 241 (1-2). , 1995
PUB | DOI | WoS
 

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