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401 Publikationen

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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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 | 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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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1995 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641125
ON THE ELECTRONIC-STRUCTURES OF THE METAPHOSPHATE (METAPHOSPHITE) ANIONS PX(3)((-))(PX(2)((-))), X=CH2, SIH2, NH, PH, O, S
Schoeller, Wolfgang, ON THE ELECTRONIC-STRUCTURES OF THE METAPHOSPHATE (METAPHOSPHITE) ANIONS PX(3)((-))(PX(2)((-))), X=CH2, SIH2, NH, PH, O, S. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 333 (3). , 1995
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897275
Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states
Manthe, Uwe, Comment on: A multiconfiguration time-dependent Hartree approximation based on natural single particle states. JOURNAL OF CHEMICAL PHYSICS 101 (3). , 1994
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642373
ON THE ELECTRONIC-STRUCTURE OF THE CATIONS, RADICALS AND ANIONS OF H2SIP, H2PSI AND RELATED-COMPOUNDS
Schoeller, Wolfgang, ON THE ELECTRONIC-STRUCTURE OF THE CATIONS, RADICALS AND ANIONS OF H2SIP, H2PSI AND RELATED-COMPOUNDS. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 119 (1). , 1994
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1641856
PHOSPHORUS-CONTAINING N-METHYLENEAMINE TYPE COMPOUNDS - SYNTHESIS, STRUCTURE, AND REACTIVITY
GALLIOT, C, PHOSPHORUS-CONTAINING N-METHYLENEAMINE TYPE COMPOUNDS - SYNTHESIS, STRUCTURE, AND REACTIVITY. INORGANIC CHEMISTRY 33 (26). , 1994
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644234
DONOR STABILIZATION, TRANSFER-REACTIONS, AND BONDING PROPERTIES OF A METHYLENEDIYLPHOSPHENIUM ION
DAVID, G, DONOR STABILIZATION, TRANSFER-REACTIONS, AND BONDING PROPERTIES OF A METHYLENEDIYLPHOSPHENIUM ION. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 116 (5). , 1994
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643798
ELECTRONIC-STRUCTURE OF THE DISILENYL RADICAL-ANION
Schoeller, Wolfgang, ELECTRONIC-STRUCTURE OF THE DISILENYL RADICAL-ANION. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 7 (5). , 1994
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642571
SPECTROSCOPIC INVESTIGATIONS ON IMINOPHOSPHANES AND METHYLENEPHOSPHANES
DAVID, G, SPECTROSCOPIC INVESTIGATIONS ON IMINOPHOSPHANES AND METHYLENEPHOSPHANES. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 90 (18). , 1994
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1643036
P-31 SOLID-STATE NMR-STUDY OF IMINOPHOSPHINES - INFLUENCE OF ELECTRONIC-STRUCTURE AND CONFIGURATION OF THE DOUBLE-BOND ON PHOSPHORUS SHIELDING
GUDAT, D, P-31 SOLID-STATE NMR-STUDY OF IMINOPHOSPHINES - INFLUENCE OF ELECTRONIC-STRUCTURE AND CONFIGURATION OF THE DOUBLE-BOND ON PHOSPHORUS SHIELDING. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 116 (16). , 1994
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644135
ON THE ELECTRONIC HYPERSURFACE OF THE METHYLENEPHOSPHENIUM CATION
Schoeller, Wolfgang, ON THE ELECTRONIC HYPERSURFACE OF THE METHYLENEPHOSPHENIUM CATION. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 111 (). , 1994
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897260
Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH)
Vef, A, Intersystem crossing dynamics in the spin-crossover systems [M:Fe(pic)3]Cl2.Sol (M=Mn or Zn, Sol=MeOH or EtOH). JOURNAL OF CHEMICAL PHYSICS 101 (11). , 1994
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897265
Time-dependent photodissociation of methyl iodide with five active modes
Hammerich, AD, Time-dependent photodissociation of methyl iodide with five active modes. JOURNAL OF CHEMICAL PHYSICS 101 (7). , 1994
PUB | DOI | WoS
 
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1642096
MONOMERIC TRIS(IMINO)METAPHOSPHATES
NIECKE, E, MONOMERIC TRIS(IMINO)METAPHOSPHATES. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 33 (20). , 1994
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897271
Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models
Manthe, Uwe, Quantum mechanical calculations of the rate constant for the HO+H2-> H2O+H reaction: full-dimensional results and comparision to reduced dimensionality models. JOURNAL OF CHEMICAL PHYSICS 101 (6). , 1994
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645358
SMALL RING CYCLOPHOSPHENES - A THEORETICAL EVALUATION OF BONDING PROPERTIES
Schoeller, Wolfgang, SMALL RING CYCLOPHOSPHENES - A THEORETICAL EVALUATION OF BONDING PROPERTIES. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 103 (1-2). , 1993
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646420
FROM COVALENT TO IONIC BONDING - SPONTANEOUS BOND-DISSOCIATION IN OXY-SUBSTITUTED IMINOPHOSPHANES
NIECKE, E, FROM COVALENT TO IONIC BONDING - SPONTANEOUS BOND-DISSOCIATION IN OXY-SUBSTITUTED IMINOPHOSPHANES. BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE 130 (1). , 1993
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645864
AZA-SUBSTITUTION VERSUS PHOSPHA-SUBSTITUTION IN CYCLOBUTADIENE - A THEORETICAL EVALUATION OF BONDING PROPERTIES
Schoeller, Wolfgang, AZA-SUBSTITUTION VERSUS PHOSPHA-SUBSTITUTION IN CYCLOBUTADIENE - A THEORETICAL EVALUATION OF BONDING PROPERTIES. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 32 (4). , 1993
PUB | DOI | WoS
 
1993 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1645157
PHOSPHORUS IN STRAINED RING-SYSTEMS
Schoeller, Wolfgang, PHOSPHORUS IN STRAINED RING-SYSTEMS. 77 (1-4). , 1993
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1645486
[N+2]-CYCLOADDITION REACTIONS OF THE (ARYLIMINO)PHOSPHENIUM ION, [PNAR]+ - KATIONIC PN HETEROCYCLES WITH UNUSUAL STRUCTURE AND BONDING SITUATION
DAVID, G, [N+2]-CYCLOADDITION REACTIONS OF THE (ARYLIMINO)PHOSPHENIUM ION, [PNAR]+ - KATIONIC PN HETEROCYCLES WITH UNUSUAL STRUCTURE AND BONDING SITUATION. CHEMISCHE BERICHTE-RECUEIL 126 (7). , 1993
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897277
Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction
Manthe, Uwe, Full-dimensional quantum calculations of the rate constant for the HO+H2 -> H2O+H reaction. JOURNAL OF CHEMICAL PHYSICS 99 (12). , 1993
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897284
Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide
Manthe, Uwe, Wavepacket Dynamics in Five Dimensions: Photodissociation of Methyl Iodide. CHEMICAL PHYSICS LETTERS 211 (1). , 1993
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1646980
ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY
Schoeller, Wolfgang, ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY. JOURNAL OF COMPUTATIONAL CHEMISTRY 14 (1). , 1993
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1644939
ON THE ELECTRONIC HYPERSURFACE OF THE PHOSPHIRANYL CATION - A THEORETICAL-STUDY
Schoeller, Wolfgang, ON THE ELECTRONIC HYPERSURFACE OF THE PHOSPHIRANYL CATION - A THEORETICAL-STUDY. BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE 130 (5). , 1993
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1993 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897281
The Cumulative Reaction Probability as Eigenvalue Problem
Manthe, Uwe, The Cumulative Reaction Probability as Eigenvalue Problem. JOURNAL OF CHEMICAL PHYSICS 99 (5). , 1993
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1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897287
Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2
Manthe, Uwe, Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2. JOURNAL OF CHEMICAL PHYSICS 97 (12). , 1992
PUB | DOI | WoS
 
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897838
Approximate methods for time evolution of wave packets
H.-D., Meyer, Approximate methods for time evolution of wave packets. Time-dependent Quantum Molecular Dynamics (). New York, 1992
PUB
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647965
MONOMER AND DIMER 1,3-DIAZA-2-PHOSPHAALLYLLITHIUM COMPLEXES - STRUCTURES AND AMBIDENT REACTIVITY
DETSCH, R, MONOMER AND DIMER 1,3-DIAZA-2-PHOSPHAALLYLLITHIUM COMPLEXES - STRUCTURES AND AMBIDENT REACTIVITY. CHEMISCHE BERICHTE-RECUEIL 125 (5). , 1992
PUB | DOI | WoS
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647877
BIS(METHYLENE)PHOSPHORANE AND RELATED-COMPOUNDS - ELECTROCYCLIZATION TO RING-SYSTEMS
Schoeller, Wolfgang, BIS(METHYLENE)PHOSPHORANE AND RELATED-COMPOUNDS - ELECTROCYCLIZATION TO RING-SYSTEMS. CHEMISCHE BERICHTE-RECUEIL 125 (6). , 1992
PUB | DOI | WoS
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897291
Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl
Manthe, Uwe, Wave-packet dynamics within the multiconfigurational Hartree framework: General aspects and application to NOCl. JOURNAL OF CHEMICAL PHYSICS 97 (5). , 1992
PUB | DOI | WoS
 
1992 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1647154
BRIDGING IN P2R CATIONS
BUSCH, T, BRIDGING IN P2R CATIONS. CHEMICAL PHYSICS LETTERS 200 (1-2). , 1992
PUB | DOI | WoS
 
1992 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897846
Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces
H., Köppel, Femtosecond wave-packet dynamics on strongly coupled potential energy surfaces. Time-dependent Quantum Molecular Dynamics (). New York, 1992
PUB
 
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897299
Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces
Manthe, Uwe, Three-dimensional wave-packet dynamics on vibronically coupled dissociative potential energy surfaces. CHEMICAL PHYSICS LETTERS 178 (1). , 1991
PUB | DOI | WoS
 
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1649855
SUBSTITUENT EFFECTS ON FOLDING IN CYCLOTETRAPHOSPHANE
Schoeller, Wolfgang, SUBSTITUENT EFFECTS ON FOLDING IN CYCLOTETRAPHOSPHANE. CHEMISCHE BERICHTE 124 (6). , 1991
PUB | DOI | WoS
 
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1650167
ELECTROCHEMICAL INVESTIGATIONS ON METHYLENEPHOSPHINES AND RELATED SYSTEMS
Schoeller, Wolfgang, ELECTROCHEMICAL INVESTIGATIONS ON METHYLENEPHOSPHINES AND RELATED SYSTEMS. CHEMISCHE BERICHTE 124 (3). , 1991
PUB | DOI | WoS
 
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1629803
ORGANOPHOSPHORUS COMPOUNDS .51. PHOSPHATRIAFULVENES - PHOSPHAALKENES WITH INVERSE ELECTRON-DENSITY
FUCHS, E, ORGANOPHOSPHORUS COMPOUNDS .51. PHOSPHATRIAFULVENES - PHOSPHAALKENES WITH INVERSE ELECTRON-DENSITY. CHEMISCHE BERICHTE-RECUEIL 124 (12). , 1991
PUB | DOI | WoS
 
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1649671
REDOX PROPERTIES OF DIPHOSPHANES
NIEMANN, J, REDOX PROPERTIES OF DIPHOSPHANES. CHEMISCHE BERICHTE 124 (7). , 1991
PUB | DOI | WoS
 
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1650298
ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY
Schoeller, Wolfgang, ON THE ELECTRONIC-STRUCTURE OF PHOSPHABUTATRIENE AND RELATED PHOSPHACUMULENES - A THEORETICAL-STUDY. CHEMISCHE BERICHTE 124 (2). , 1991
PUB | DOI | WoS
 
1991 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897295
Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study
Manthe, Uwe, Dissociation and predissociation on coupled electronic potential energy surfaces: A three-dimensional wave packet dynamical study. JOURNAL OF CHEMICAL PHYSICS 95 (3). , 1991
PUB | DOI | WoS
 
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2357066
HEXAGONAL AND NONHEXAGONAL SUPERLATTICE STRUCTURES ON STAGE-1 ALKALI-METAL GRAPHITE-INTERCALATION COMPOUNDS STUDIED BY SCANNING TUNNELING MICROSCOPY
Anselmetti, Dario, HEXAGONAL AND NONHEXAGONAL SUPERLATTICE STRUCTURES ON STAGE-1 ALKALI-METAL GRAPHITE-INTERCALATION COMPOUNDS STUDIED BY SCANNING TUNNELING MICROSCOPY. Synthetic Metals 38 (2). , 1990
PUB | DOI | WoS
 
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897302
Advances in Mössbauer Emission-Spectroscopy
Spiering, H, Advances in Mössbauer Emission-Spectroscopy. HYPERFINE INTERACTIONS 53 (1-4). , 1990
PUB
 
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1651021
SIGMA-PUSH-PULL SUBSTITUTION IN IMINOPHOSPHANES, A THEORETICAL-STUDY
Schoeller, Wolfgang, SIGMA-PUSH-PULL SUBSTITUTION IN IMINOPHOSPHANES, A THEORETICAL-STUDY. CHEMISCHE BERICHTE 123 (8). , 1990
PUB | DOI | WoS
 
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1651492
DIPHOSPHINONITRENIUM AND DIPHOSPHENIUM CATIONS, JAHN-TELLER DISTORTED ALLYL SYSTEMS
Schoeller, Wolfgang, DIPHOSPHINONITRENIUM AND DIPHOSPHENIUM CATIONS, JAHN-TELLER DISTORTED ALLYL SYSTEMS. CHEMISCHE BERICHTE 123 (5). , 1990
PUB | DOI | WoS
 
1990 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1651275
SUBSTITUENT EFFECTS ON GEOMETRIES OF IMINOPHOSPHANES AND DISPHOSPHENES - THE EFFECT OF SIGMA-PUSH-PULL SUBSTITUTION
Schoeller, Wolfgang, SUBSTITUENT EFFECTS ON GEOMETRIES OF IMINOPHOSPHANES AND DISPHOSPHENES - THE EFFECT OF SIGMA-PUSH-PULL SUBSTITUTION. 49 (1-4). , 1990
PUB | DOI | WoS
 
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897316
The multi-configurational time-dependent Hartree approach
Meyer, HD, The multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS LETTERS 165 (1). , 1990
PUB | DOI | WoS
 
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897310
Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior
Manthe, Uwe, Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior. JOURNAL OF CHEMICAL PHYSICS 93 (3). , 1990
PUB | DOI | WoS
 
1990 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897313
New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis
Manthe, Uwe, New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis. JOURNAL OF CHEMICAL PHYSICS 93 (1). , 1990
PUB | DOI | WoS
 
1989 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1652173
BONDING IN THE TRISMETHYLENEMETAPHOSPHATE ANION AND RELATED-COMPOUNDS - PYRAMIDALIZATION AT PHOSPHORUS, THEORETICAL AND EXPERIMENTAL INVESTIGATIONS
Schoeller, Wolfgang, BONDING IN THE TRISMETHYLENEMETAPHOSPHATE ANION AND RELATED-COMPOUNDS - PYRAMIDALIZATION AT PHOSPHORUS, THEORETICAL AND EXPERIMENTAL INVESTIGATIONS. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 46 (1-2). , 1989
PUB | WoS
 
1989 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1652560
CYCLIC AND LINEAR ANALOGS OF N2O - THEORETICAL EVALUATION OF BONDING PROPERTIES
BUSCH, T, CYCLIC AND LINEAR ANALOGS OF N2O - THEORETICAL EVALUATION OF BONDING PROPERTIES. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS 13 (4). , 1989
PUB | DOI | WoS
 
1989 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1652276
UNUSUAL BONDING IN A MAIN-GROUP MULTIPLE-BONDED SYSTEM - UMBRELLA-SHAPED DIPHOSPHENES
BUSCH, T, UNUSUAL BONDING IN A MAIN-GROUP MULTIPLE-BONDED SYSTEM - UMBRELLA-SHAPED DIPHOSPHENES. INORGANIC CHEMISTRY 28 (24). , 1989
PUB | DOI | WoS
 
1989 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1652689
A CYCLIC 1.2-DIPHOSPHA-1.3-DIENE - SYNTHESIS, CRYSTAL-STRUCTURE AND BONDING PROPERTIES
GUTH, W, A CYCLIC 1.2-DIPHOSPHA-1.3-DIENE - SYNTHESIS, CRYSTAL-STRUCTURE AND BONDING PROPERTIES. NEW JOURNAL OF CHEMISTRY 13 (4-5). , 1989
PUB | WoS
 
1989 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1652383
UNUSUALLY COORDINATED PHOSPHORUS-COMPOUNDS .39. PHOSPHATRIAFULVENES - PHOSPHAALKENES WITH INVERSE ELECTRON-DENSITY
FUCHS, EPO, UNUSUALLY COORDINATED PHOSPHORUS-COMPOUNDS .39. PHOSPHATRIAFULVENES - PHOSPHAALKENES WITH INVERSE ELECTRON-DENSITY. TETRAHEDRON LETTERS 30 (38). , 1989
PUB | DOI | WoS
 
1989 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1653230
BIS-SILANEDIYLPHOSPHORANE VERSUS BIS-METHYLENEPHOSPHORANE - A THEORETICAL-STUDY
Schoeller, Wolfgang, BIS-SILANEDIYLPHOSPHORANE VERSUS BIS-METHYLENEPHOSPHORANE - A THEORETICAL-STUDY. JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS (4). , 1989
PUB | DOI | WoS
 
1988 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1653666
PROTONATION OF 1,3,5-TRIAMINOBENZENES IN AQUEOUS-SOLUTIONS - THERMODYNAMICS AND KINETICS OF THE FORMATION OF STABLE SIGMA-COMPLEXES
Knoche, Wilhelm, PROTONATION OF 1,3,5-TRIAMINOBENZENES IN AQUEOUS-SOLUTIONS - THERMODYNAMICS AND KINETICS OF THE FORMATION OF STABLE SIGMA-COMPLEXES. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 110 (22). , 1988
PUB | DOI | WoS
 
1988 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1654457
ON THE ELECTROCHEMICAL OXIDATION OF ENAMINES
Schoeller, Wolfgang, ON THE ELECTROCHEMICAL OXIDATION OF ENAMINES. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 (3). , 1988
PUB | DOI | WoS
 
1988 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1653372
SYNTHESIS, STRUCTURE AND BONDING IN THE DONOR-ACCEPTOR COMPLEX [TERTBU2PSE2].[PNARYL] - EN ROUTE TO THE P=N BOND
NIECKE, E, SYNTHESIS, STRUCTURE AND BONDING IN THE DONOR-ACCEPTOR COMPLEX [TERTBU2PSE2].[PNARYL] - EN ROUTE TO THE P=N BOND. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 27 (12). , 1988
PUB | DOI | WoS
 
1987 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1655310
ON THE POTENTIAL HYPERSURFACE OF THE DICATION OF CYCLOTETRAPHOSPHANE
Schoeller, Wolfgang, ON THE POTENTIAL HYPERSURFACE OF THE DICATION OF CYCLOTETRAPHOSPHANE. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 37 (1-2). , 1987
PUB | WoS
 
1987 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1655651
BONDING IN CYCLOSILANES - EFFECT OF ORBITAL NONHYBRIDIZATION
Schoeller, Wolfgang, BONDING IN CYCLOSILANES - EFFECT OF ORBITAL NONHYBRIDIZATION. INORGANIC CHEMISTRY 26 (7). , 1987
PUB | DOI | WoS
 
1987 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1655568
BISMETHYLENEPHOSPHORANE AND TRISMETHYLENEPHOSPHORANE - EXPERIMENTAL AND THEORETICAL EVALUATION OF BONDING PROPERTIES
LERCH, C, BISMETHYLENEPHOSPHORANE AND TRISMETHYLENEPHOSPHORANE - EXPERIMENTAL AND THEORETICAL EVALUATION OF BONDING PROPERTIES. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 30 (1-2). , 1987
PUB | DOI | WoS
 
1987 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1655587
ON THE REDOX PROPERTIES OF CYCLOPHOSPHANES
NIEMANN, J, ON THE REDOX PROPERTIES OF CYCLOPHOSPHANES. 30 (3-4). , 1987
PUB | DOI | WoS
 
1987 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1654656
BOND STRETCH ISOMERISM IN THE SILICON ANALOGS OF BICYCLO[1.1.0]BUTANE AND OF [1.1.1]PROPELLANE - CONSEQUENCE OF ORBITAL NONHYBRIDIZATION
Schoeller, Wolfgang, BOND STRETCH ISOMERISM IN THE SILICON ANALOGS OF BICYCLO[1.1.0]BUTANE AND OF [1.1.1]PROPELLANE - CONSEQUENCE OF ORBITAL NONHYBRIDIZATION. INORGANIC CHEMISTRY 26 (26). , 1987
PUB | DOI | WoS
 

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