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402 Publikationen

2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations
Pirozhenko, V. V., Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations. MAGNETIC RESONANCE IN CHEMISTRY 46 (9). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State
Stoll, Ion, New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State. European Journal of Organic Chemistry 2008 (31). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution
Brodbeck, Ralf, Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution. JOURNAL OF PHYSICAL CHEMISTRY B 112 (16). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3
Faraji, Shirin, Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3. CHEMICAL PHYSICS 347 (1-3). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines
Stoll, Ion, Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines. Tetrahedron 64 (17). , 2008
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2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648
PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3
Eisfeld, Wolfgang, PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3. 235 (). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Tuning the nucleophilicity in cyclopropenylidenes
Schoeller, Wolfgang, Tuning the nucleophilicity in cyclopropenylidenes. CHEMISTRY-A EUROPEAN JOURNAL 14 (15). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits
Schröder, Tobias, A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits. TETRAHEDRON LETTERS 49 (41). , 2008
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations
Manthe, Uwe, The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations. JOURNAL OF CHEMICAL PHYSICS 128 (6). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates
Viel, Alexandra, Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics 347 (1-3). , 2008
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
Manthe, Uwe, A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 128 (16). , 2008
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators
Evenhuis, Chris, Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators. Journal of Chemical Physics 127 (14). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3
Nyman, Gunnar, Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A 111 (41). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole
Schmidt, Andreas, Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole. ORGANIC LETTERS 9 (18). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
Calix[4]arenequinazolinones. Synthesis and structure
Rodik, R., Calix[4]arenequinazolinones. Synthesis and structure. TETRAHEDRON 63 (46). , 2007
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures
Mueller, Astrid M., Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (46). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
Transient palladadiphosphanylcarbenes: Singlet carbenes with an "inverse" electronic configuration (p(pi)(2) instead of sigma(2)) and unusual transannular metal-carbene interactions (pi(C -> Pd) donation and sigma(Pd -> C) back-donation)
Vignolle, Joan, Transient palladadiphosphanylcarbenes: Singlet carbenes with an "inverse" electronic configuration (p(pi)(2) instead of sigma(2)) and unusual transannular metal-carbene interactions (pi(C -> Pd) donation and sigma(Pd -> C) back-donation). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (4). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical
Zhou, Jia, Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS 127 (3). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765
Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)
Mahapatra, Susanta, Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS 441 (1-3). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Thermal rate constants for polyatomic reactions: First principles quantum theory
Huarte-Larranaga, Fermin, Thermal rate constants for polyatomic reactions: First principles quantum theory. ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221 (2). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
Accurate quantum calculations of the reaction rates for H/D+CH4
van Harrevelt , Rob, Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS 126 (8). , 2007
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination
Viel, Alexandra, The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS 126 (2). , 2007
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999
Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model
Neumann, S, Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model. JOURNAL OF PHYSICAL CHEMISTRY A 110 (17). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005
Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)
Eisfeld, Wolfgang, Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH). JOURNAL OF PHYSICAL CHEMISTRY A 110 (11). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986
Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) <- B-2(2) assignment
Teslja, A, Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) &lt;- B-2(2) assignment. JOURNAL OF PHYSICAL CHEMISTRY A 110 (25). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061
Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation
Viel, Alexandra, Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics 124 (21). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897038
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion
Manthe, Uwe, On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics 329 (1-3). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897040
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations
Hellman, A., Predicting catalysis: Understanding ammonia synthesis from first-principles calculations. Journal of Physical Chemistry B 110 (36). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897071
The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study
van Harrevelt, R., The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study. Journal of Chemical Physics 124 (2). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599506
Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory
Lavallo, V, Cyclopropenylidenes: From interstellar space to an isolated derivative in the laboratory. SCIENCE 312 (5774). , 2006
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2006 | Bielefelder E-Dissertation | PUB-ID: 2302976 OA
Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen
Brodbeck, Ralf, Kohn-Sham-Dichtefunktionaltheorie-Untersuchung ausgewählter Polyoxometallate (M = Mo, W) und Molekulardynamik-Simulationen dendrimer-eingekapselter Keggin-Ionen. (). Bielefeld (Germany), 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598437
The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry
Althoff, Alexander, The trinuclear gallium-bridged ferrocenophane [{Fe(eta(5)-C5H4)(2)}(3)Ga-2]: Synthesis, bonding, structure, and coordination chemistry. CHEMISTRY-A EUROPEAN JOURNAL 12 (21). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596638
Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations
Rozhenko, Alexander B., Calixarenes as hosts for ammonium cations: A quantum chemical study and mass-spectrometric investigations. Chemistry. A European Journal 12 (35). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599117
CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap
Lavallo, Vincent, CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 (21). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897067
Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction
Wu, T., Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 -> H2+CH3 reaction. Journal of Chemical Physics 124 (16). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1598770
Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route
Andrae, Dirk, Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route. NEW JOURNAL OF CHEMISTRY 30 (6). , 2006
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1599014
Reduction of 4-fluoro-5-(1,1,2,2-tetrafluoroethyl)-3H-1,2-dithiole-3-thione with sodium sulfide: Synthesis of fluoro-containing sulfur-rich heterocycles
Fesun, Igor M., Reduction of 4-fluoro-5-(1,1,2,2-tetrafluoroethyl)-3H-1,2-dithiole-3-thione with sodium sulfide: Synthesis of fluoro-containing sulfur-rich heterocycles. JOURNAL OF FLUORINE CHEMISTRY 127 (6). , 2006
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012
Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine
Schmidt, A, Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2005 (10). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017
Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3)
Turki, M, Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3). PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (8). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024
Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)
Eisfeld, Wolfgang, Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-). PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (5). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211
Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals
Eisfeld, Wolfgang, Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (23). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198
Higher order (A+E)circle times e pseudo-Jahn-Teller coupling
Eisfeld, Wolfgang, Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS 122 (20). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897085
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations
van Harrevelt, R., The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics 122 (23). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1603838
Persistent (amino)(silyl)carbenes
Canac, Y, Persistent (amino)(silyl)carbenes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127 (20). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897090
Reaction dynamics in the gas phase - Preface
Bowman, J, Reaction dynamics in the gas phase - Preface. CHEMICAL PHYSICS 308 (3). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601322
Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
Huarte-Larranaga, F, Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS 123 (20). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1602368
Dimerization of a cyclo-1 sigma(4),3 sigma(2) 4 sigma(2)- triphosphapentadienyl radical: Evidence for phosphorus-phosphorus odd-electron bonds
Kato, T, Dimerization of a cyclo-1 sigma(4),3 sigma(2) 4 sigma(2)- triphosphapentadienyl radical: Evidence for phosphorus-phosphorus odd-electron bonds. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44 (34). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601918
Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms
Koch, V, Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms. THEORETICAL CHEMISTRY ACCOUNTS 114 (4-5). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897082
Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations
van Harrevelt, R., Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations. JOURNAL OF CHEMICAL PHYSICS 123 (6). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601044
On the ligand properties of the P- versus the N-heterocyclic carbene for a Grubbs catalyst in olefin metathesis
Schoeller, Wolfgang, On the ligand properties of the P- versus the N-heterocyclic carbene for a Grubbs catalyst in olefin metathesis. JOURNAL OF ORGANOMETALLIC CHEMISTRY 690 (24-25). , 2005
PUB | DOI | WoS
 
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897079
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations
van Harrevelt, R., Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations. Journal of Chemical Physics 123 (12). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1604609
A stable P-heterocyclic carbene
Martin, D, A stable P-heterocyclic carbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44 (11). , 2005
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1601523
Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory
Rozhenko, Alexander B., Conformational features of calix[4]arenes with alkali metal cations: A quantum chemical investigation with density functional theory. Journal of Molecular Structure: THEOCHEM 732 (1-3). , 2005
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027
Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)
Eisfeld, Wolfgang, Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN). JOURNAL OF CHEMICAL PHYSICS 120 (13). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034
Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model
Neumann, S, Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6 (23). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030
Effects of higher order Jahn-Teller coupling on the nuclear dynamics
Viel, A, Effects of higher order Jahn-Teller coupling on the nuclear dynamics. JOURNAL OF CHEMICAL PHYSICS 120 (10). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897112
Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation
Viel, A, Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation. JOURNAL OF CHEMICAL PHYSICS 120 (23). , 2004
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2004 | Bielefelder E-Dissertation | PUB-ID: 2305962 OA
Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels
Tönsing, Thorsten, Aufbau eines klassenbasierten Programmpaketes zur Molekulardynamischen Simulation von Gelen am Beispiel des N-Isopropylacrylamid Hydrogels. (). Bielefeld (Germany), 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608745
Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one
Siemeling, U, Cyclopentadienone-like behavior of fluorenone and 4,5-diazafluoren-9-one. ORGANOMETALLICS 23 (4). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1605549
Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method
Scott, TC, Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37 (22). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607273
The (Me5C5)Si+ cation: A stable derivative of HSi+
Jutzi, Peter, The (Me5C5)Si+ cation: A stable derivative of HSi+. SCIENCE 305 (5685). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607355
Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them
Rozhenko, AB, Conjugation in phosphabutadienes: Ab initio investigation and NMR spectral manifestation: II. Magnetic shielding in iminophosphines and heterobutadienes derived from them. RUSSIAN JOURNAL OF GENERAL CHEMISTRY 74 (4). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606337
Exchange energy for two-active-electron diatomic systems within the surface integral method
Scott, TC, Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15 (2). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607044
Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene
Letzel, Matthias, Encapsulated guest molecules in the dimer of octahydroxypyridine[4]arene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (31). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608804
alpha-bond stretching: A static approach for dynamic process
Scheschkewitz, D, alpha-bond stretching: A static approach for dynamic process. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (5). , 2004
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2004 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1605251
Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.
Schoeller, Wolfgang, Biradicals of four-membered heterocycles contaning boron, silicon and phosphorus: A challenge to theory.. 227 (). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606242
Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group
Dumitrescu, A, Persistent phosphinyl radicals featuring a bulky amino substituent and the 2,6-bis(trifluoromethyl)phenyl group. INORGANIC CHEMISTRY 43 (21). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1606425
Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid)
Rodriguez, A, Catenation of two singlet diradicals: Synthesis of a stable tetraradical (tetraradicaloid). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 43 (37). , 2004
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897094
First-principles theory for the H+CH4 -> H2+CH3 reaction
Wu, T, First-principles theory for the H+CH4 -> H2+CH3 reaction. Science 306 (5705). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897102
The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations
Coutinho-Neto, M. D., The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations. Journal of Chemical Physics 121 (19). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1608045
The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study
Schoeller, Wolfgang, The 1,4-diphosphabuta-1,3-diene ligand for coordination of divalent group 13 and 14 elements: A density functional study. INORGANIC CHEMISTRY 43 (8). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1607299
Synthesis, reactivity, and ligand properties of a stable alkyl carbene
Lavallo, V, Synthesis, reactivity, and ligand properties of a stable alkyl carbene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (28). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897098
The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction
Manthe, Uwe, The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl -> H+HCl reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6 (21). , 2004
PUB | DOI | WoS
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897106
Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach
van Harrevelt, R., Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 121 (12). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897109
Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)
van Harrevelt, R., Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics 121 (8). , 2004
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Bielefelder E-Dissertation | PUB-ID: 2303008 OA
SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D
Bruder, Andreas, SMILES - 3D : das weiterentwickelte Konzept zur Codierung dreidimensionaler Molekülstruktur in einer linearen Notation und die programmtechnische Umsetzung in der Software WinSmiles - 3D. (). Bielefeld (Germany), 2003
PUB | PDF
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040
Theoretical study of the potential stability of the peroxo nitrate radical
Eisfeld, Wolfgang, Theoretical study of the potential stability of the peroxo nitrate radical. JOURNAL OF CHEMICAL PHYSICS 119 (9). , 2003
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897117
The sudden-polarization effect and its role in the ultrafast photochemistry of ethene
Viel, A, The sudden-polarization effect and its role in the ultrafast photochemistry of ethene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 42 (29). , 2003
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610120
Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems
Schoeller, Wolfgang, Donor-acceptor complexes of low-coordinated cationic pi-bonded phosphorus systems. NEW ASPECTS IN PHOSPHORUS CHEMISTRY III 229 (). , 2003
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611094
Iron-fragment-substituted heterosiloxanes of gallium [Cp(OC)(2)Fe-SiR2OGaR'(2)](2) (R, R' = alkyl, aryl) - Structures of [Cp(OC)(2)Fe-SiR2OGaMe2](2) (R = Me, Ph)
Malisch, W, Iron-fragment-substituted heterosiloxanes of gallium [Cp(OC)(2)Fe-SiR2OGaR'(2)](2) (R, R' = alkyl, aryl) - Structures of [Cp(OC)(2)Fe-SiR2OGaMe2](2) (R = Me, Ph). EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (11). , 2003
PUB | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1610584
On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS)
Schoeller, Wolfgang, On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E = N, P, AS). CHEMISTRY-A EUROPEAN JOURNAL 9 (15). , 2003
PUB | DOI | WoS | PubMed | Europe PMC
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1611472
On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments
Schoeller, Wolfgang, On the donor ability of the phosphaneiminato substituent and cube formation with transition metal fragments. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 629 (5). , 2003
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897122
Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections
Krawczyk, RP, Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections. JOURNAL OF CHEMICAL PHYSICS 119 (3). , 2003
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897127
A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction
Wu, T, A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS 119 (1). , 2003
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897130
Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results
Huarte-Larranaga, F, Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results. JOURNAL OF CHEMICAL PHYSICS 118 (18). , 2003
PUB | DOI | WoS
 
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1612760
(Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode
Despagnet-Ayoub, E, (Phosphino)(aryl)carbenes: Effect of aryl substituents on their stabilization mode. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125 (1). , 2003
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897133
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3
Huarte-Larranaga, F, Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS 117 (10). , 2002
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048
Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum
Eisfeld, Wolfgang, Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum. JOURNAL OF CHEMICAL PHYSICS 117 (9). , 2002
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044
Are helionitronium trications stable?
Eisfeld, Wolfgang, Are helionitronium trications stable?. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99 (24). , 2002
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897136
Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval
Huarte-Larranaga, F, Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval. JOURNAL OF CHEMICAL PHYSICS 116 (7). , 2002
PUB | DOI | WoS
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304827 OA
Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6
Grigoleit, Sonja, Quantenchemische Berechnungen zur Übergangsmetallkoordination von unsubstituierten P n -Einheiten mit n=2-6. (). Bielefeld, 2002
PUB | Dateien verfügbar
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614114
Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions
Pott, T, Reactivity of "GaI" toward N-substituted 1,4-diazabuta-1,3-dienes: Synthesis and characterization of gallium heterocycles containing paramagnetic diazabutadiene monoanions. ORGANOMETALLICS 21 (15). , 2002
PUB | DOI | WoS
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1615027
Singlet diradicals: from transition states to crystalline compounds
Scheschkewitz, D, Singlet diradicals: from transition states to crystalline compounds. SCIENCE 295 (5561). , 2002
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613956
Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene
Despagnet, E, Stable non-push-pull phosphanylcarbenes: NMR spectroscopic characterization of a methylcarbene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 41 (15). , 2002
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1614992
Synthesis and rearrangement of diphosphorus analogues of amidinium salts
Kato, T, Synthesis and rearrangement of diphosphorus analogues of amidinium salts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 124 (11). , 2002
PUB | DOI | WoS | PubMed | Europe PMC
 
2002 | Bielefelder E-Dissertation | PUB-ID: 2304819 OA
Quantum dynamics of triatomic molecules : a hyperspherical description
Schiffels, Peter, Quantum dynamics of triatomic molecules : a hyperspherical description. (). Bielefeld (Germany), 2002
PUB | Datei
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896813
Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems
Manthe, Uwe, Reaction Rates: Accurate quantum dynamical calculations for polyatomic systems. J. Theo. Comp. Chem. 1 (). , 2002
PUB
 
2002 | Sammelwerksbeitrag | Veröffentlicht | PUB-ID: 1897858
Quantum Molecular Dynamics with Wave Packets
Manthe, Uwe, Quantum Molecular Dynamics with Wave Packets. NIC Series Vol. 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithm s 10 (). Jülich, 2002
PUB
 
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1613621
Asymptotics of quantum mechanical atom-ion systems
Scott, TC, Asymptotics of quantum mechanical atom-ion systems. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 13 (3). , 2002
PUB | DOI | WoS
 
2002 | Konferenzbeitrag | Veröffentlicht | PUB-ID: 1613809
From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies
Boelsen, CKG, From a phosphanomethanide to the methylenephosphonium ion: X-ray structures, electron transfer and computational studies. 177 (8-9). , 2002
PUB | DOI | WoS
 

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