PUB - Publikationen an der Universität Bielefeld

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• [63]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947

  Weike, Nicole, and Eisfeld, Wolfgang. “The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms”. The Journal of Chemical Physics 160.6 (2024).

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• [62]
  

  2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563

  Weike, Nicole, Viel, Alexandra, and Eisfeld, Wolfgang. “Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model”. The Journal of Chemical Physics 159.24 (2023).

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• [61]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841

  Williams, David M. G., Eisfeld, Wolfgang, and Viel, Alexandra. “Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO”. Physical Chemistry Chemical Physics (2022).

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• [60]
  

  2022 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2963247

  Weike, Nicole, Chanut, Emma, Hoppe, Hannes, and Eisfeld, Wolfgang. “Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide”. The Journal of Chemical Physics (2022).

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• [59]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961209

  Fritsch, Fabian, Weike, Thomas, and Eisfeld, Wolfgang. “A general method for the development of diabatic spin-orbit models for multi-electron systems”. Journal of Chemical Physics 156.5 (2022): 054115.

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• [58]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464

  Viel, Alexandra, Williams, David, and Eisfeld, Wolfgang. “Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model”. The Journal of chemical physics 154.8 (2021): 084302.

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• [57]
  

  2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755

  Williams, David, and Eisfeld, Wolfgang. “Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems”. Journal of Physical Chemistry A 124.37 (2020): 7608-7621.

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• [56]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038

  Williams, David, Viel, Alexandra, and Eisfeld, Wolfgang. “Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.”. The Journal of chemical physics 151.16 (2019): 164118.

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• [55]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244

  Weike, Thomas, Williams, David, Viel, Alexandra, and Eisfeld, Wolfgang. “Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry”. The Journal of chemical physics 151.7 (2019): 074302.

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• [54]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491

  Lenzen, Tim, Eisfeld, Wolfgang, and Manthe, Uwe. “Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.”. The Journal of chemical physics 150.24 (2019): 244115.

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• [53]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761

  Williams, David, and Eisfeld, Wolfgang. “Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 149.20 (2018): 204106.

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• [52]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286

  Pieper, Julia, Schmitt, Steffen, Hemken, Christian, Davies, Emma, Wullenkord, Julia, Brockhinke, Andreas, Krüger, Julia, Garcia, Gustavo A., Nahon, Laurent, Lucassen, Arnas, Eisfeld, Wolfgang, and Kohse-Höinghaus, Katharina. “Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra”. Zeitschrift für Physikalische Chemie 232.2 (2018): 153–187.

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• [51]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057

  Wittenbrink, Nils, and Eisfeld, Wolfgang. “Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3I”. JOURNAL OF CHEMICAL PHYSICS 148.9 (2018): 12.

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• [50]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233

  Viel, Alexandra, and Eisfeld, Wolfgang. “NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited”. CHEMICAL PHYSICS 509 (2018): 81-90.

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• [49]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006

  Wittenbrink, Nils, and Eisfeld, Wolfgang. “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”. JOURNAL OF CHEMICAL PHYSICS 146.14 (2017): 144110.

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• [48]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375

  Eisfeld, Wolfgang, and Viel, Alexandra. “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”. JOURNAL OF CHEMICAL PHYSICS 146.3 (2017): 34303.

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• [47]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041

  Venghaus, Florian, and Eisfeld, Wolfgang. “Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 144.11 (2016): 114110.

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• [46]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043

  Weike, Thomas, and Eisfeld, Wolfgang. “Development of multi-mode diabatic spin-orbit models at arbitrary order”. JOURNAL OF CHEMICAL PHYSICS 144.10 (2016): 104108.

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• [45]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730

  Wittenbrink, Nils, Venghaus, Florian, Williams, David, and Eisfeld, Wolfgang. “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”. JOURNAL OF CHEMICAL PHYSICS 145.18 (2016): 184108.

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• [44]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592

  Eisfeld, Wolfgang, Vieuxmaire, Olivier, and Viel, Alexandra. “Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3”. The Journal of Chemical Physics 140.22 (2014): 224109.

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• [43]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286

  Westermann, Till, Eisfeld, Wolfgang, and Manthe, Uwe. “Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment”. The Journal of Chemical Physics 139.1 (2013): 14309.

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• [42]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066

  Wittenbrink, Nils, Ndome, Hameth, and Eisfeld, Wolfgang. “Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation”. The Journal Of Physical Chemistry A 117.32 (2013): 7408-7420.

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• [41]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368

  Ndome, Hameth, Welsch, Ralph, and Eisfeld, Wolfgang. “A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation”. The Journal of Chemical Physics 136.3 (2012): 34103.

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• [40]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261

  Ndome, Hameth, and Eisfeld, Wolfgang. “Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation”. The Journal of Chemical Physics 137.6 (2012): 64101.

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• [39]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961265

  Eisfeld, Wolfgang. “Erratum: “Highly accurate determination of the electron affinity of SF and analysis of structure and photodetachment spectrum of SF 6−” [J. Chem. Phys. 134, 054303 (2011)]”. The Journal of Chemical Physics 134.12 (2011): 129903.

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• [38]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465

  Eisfeld, Wolfgang. “Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-”. The Journal of Chemical Physics 134.5 (2011): 54303.

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• [37]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254

  Eisfeld, Wolfgang, and Francisco, Joseph S. “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”. JOURNAL OF CHEMICAL PHYSICS 131.13 (2009): 134313.

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• [36]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575

  Francisco, Joseph S., and Eisfeld, Wolfgang. “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”. JOURNAL OF PHYSICAL CHEMISTRY A 113.26 (2009): 7593-7600.

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• [35]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817

  Stoll, Ion, Eberhard, Jens, Brodbeck, Ralf, Eisfeld, Wolfgang, and Mattay, Jochen. “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”. Chemistry. A European Journal 14.4 (2008): 1155-1163.

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• [34]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657

  Eisfeld, Wolfgang, and Francisco, Joseph S. “Excited states and photodissociation of hydroxymethyl hydroperoxide”. JOURNAL OF CHEMICAL PHYSICS 128.17 (2008): 174304.

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• [33]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414

  Faraji, Shirin, Koeppel, Horst, Eisfeld, Wolfgang, and Mahapatra, Susanta. “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): 110-119.

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• [32]
  

  2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648

  Eisfeld, Wolfgang. “PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3”. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235 (2008): 74-PHYS.

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• [31]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010

  Viel, Alexandra, Eisfeld, Wolfgang, Evenhuis, Christian R., and Manthe, Uwe. “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”. Chemical Physics 347.1-3 (2008): 331-339.

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• [30]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757

  Schmidt, Andreas, Habeck, Tobias, Snovydovych, Bohdan, and Eisfeld, Wolfgang. “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”. ORGANIC LETTERS 9.18 (2007): 3515-3518.

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• [29]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069

  Zhou, Jia, Garand, Etienne, Eisfeld, Wolfgang, and Neumark, Daniel M. “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”. JOURNAL OF CHEMICAL PHYSICS 127.3 (2007): 034304.

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• [28]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765

  Mahapatra, Susanta, Eisfeld, Wolfgang, and Koeppel, Horst. “Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)”. CHEMICAL PHYSICS LETTERS 441.1-3 (2007): 7-15.

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• [27]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999

  Neumann, S, Eisfeld, Wolfgang, Sobolewski, AL, and Domcke, W. “Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model”. JOURNAL OF PHYSICAL CHEMISTRY A 110.17 (2006): 5613-5619.

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• [26]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005

  Eisfeld, Wolfgang. “Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)”. JOURNAL OF PHYSICAL CHEMISTRY A 110.11 (2006): 3903-3910.

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• [25]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986

  Teslja, A, Dagdigian, PJ, Banck, M, and Eisfeld, Wolfgang. “Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) <- B-2(2) assignment”. JOURNAL OF PHYSICAL CHEMISTRY A 110.25 (2006): 7826-7834.

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• [24]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061

  Viel, Alexandra, Eisfeld, Wolfgang, Neumann, Stefanie, Domcke, Wolfgang, and Manthe, Uwe. “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): 214306.

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• [23]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012

  Schmidt, A, Merkel, L, and Eisfeld, Wolfgang. “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): 2124-2130.

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• [22]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017

  Turki, M, and Eisfeld, Wolfgang. “Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3)”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7.8 (2005): 1700-1707.

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• [21]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024

  Eisfeld, Wolfgang. “Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7.5 (2005): 832-839.

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• [20]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211

  Eisfeld, Wolfgang. “Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7.23 (2005): 3924-3932.

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• [19]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198

  Eisfeld, Wolfgang, and Viel, A. “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”. JOURNAL OF CHEMICAL PHYSICS 122.20 (2005): 204317.

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• [18]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027

  Eisfeld, Wolfgang. “Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)”. JOURNAL OF CHEMICAL PHYSICS 120.13 (2004): 6056-6063.

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• [17]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034

  Neumann, S, Eisfeld, Wolfgang, Sobolewski, A, and Domcke, W. “Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6.23 (2004): 5297-5303.

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• [16]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030

  Viel, A, and Eisfeld, Wolfgang. “Effects of higher order Jahn-Teller coupling on the nuclear dynamics”. JOURNAL OF CHEMICAL PHYSICS 120.10 (2004): 4603-4613.

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• [15]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040

  Eisfeld, Wolfgang, and Morokuma, K. “Theoretical study of the potential stability of the peroxo nitrate radical”. JOURNAL OF CHEMICAL PHYSICS 119.9 (2003): 4682-4688.

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• [14]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048

  Eisfeld, Wolfgang, and Morokuma, Keiji. “Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum”. Journal of Chemical Physics 117.9 (2002): 4361-4370.

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• [13]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044

  Eisfeld, Wolfgang, and Francisco, JS. “Are helionitronium trications stable?”. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99.24 (2002): 15303-15307.

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• [12]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961263

  Eisfeld, Wolfgang, and Morokuma, Keiji. “Investigation of the vertical and adiabatic excitation spectrum of NO3 ”. The Journal of Chemical Physics 114.21 (2001): 9430-9440.

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• [11]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261

  Brook, David J. R., Fornell, Spring, Stevens, Jonathan E., Noll, Bruce, Koch, Tad H., and Eisfeld, Wolfgang. “Coordination Chemistry of Verdazyl Radicals:  Group 12 Metal (Zn, Cd, Hg) Complexes of 1,4,5,6-Tetrahydro-2,4-dimethyl-6-(2‘-pyridyl)-1,2,4,5-tetrazin-3(2 )-one (pvdH ) and 1,5-Dimethyl-3-(2‘-pyridyl)-6-oxoverdazyl (pvd)”. Inorganic Chemistry 39.3 (2000): 562-567.

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• [10]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961262

  Eisfeld, Wolfgang, and Morokuma, Keiji. “A detailed study on the symmetry breaking and its effect on the potential surface of NO3”. The Journal of Chemical Physics 113.14 (2000): 5587-5597.

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• [9]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052

  Bertrand, G, Eisfeld, Wolfgang, Nyulaszi, L, Reau, R, Regitz, M, and Szieberth, D. “Diphosphetes-substituent stabilized ring systems”. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 11 (2000): 2324-2327.

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• [8]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060

  Vilsmaier, E, Roth, W, Eisfeld, Wolfgang, Preis, A, Bergstrasser, U, Philipp, R, Schwarzl, S, Schmadel, K, and Magnano, M. “Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent”. JOURNAL OF MOLECULAR STRUCTURE 513.1-3 (1999): 117-126.

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• [7]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071

  Eisfeld, Wolfgang, and Maurer, G. “Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations”. JOURNAL OF PHYSICAL CHEMISTRY B 103.27 (1999): 5716-5729.

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• [6]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075

  Eisfeld, Wolfgang, and Regitz, M. “Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes”. JOURNAL OF ORGANIC CHEMISTRY 63.9 (1998): 2814-2823.

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• [5]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961260

  Nyulaszi, Laszlo, Varnai, Peter, Eisfeld, Wolfgang, and Regitz, Manfred. “Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: Anab initio study”. Journal of Computational Chemistry 18.5 (1997): 609-616.

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• [4]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961258

  Eisfeld, Wolfgang, and Regitz, Manfred. “Energetic and Structural Aspects of the Solvation of Anions in Liquid SO ”. Journal of the American Chemical Society 118.47 (1996): 11918-11926.

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• [3]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259

  Dotzauer, Matthias, Eisfeld, Wolfgang, Vilsmaier, Elmar, Fröhlich, Karin, Bergsträsser, Uwe, and Tetzlaff, Claus. “A Strained Aminoazoniatricyclene Species:  Result of an Intramolecular Stabilization of a Cyclopropaniminium Ion by an Amino Moiety”. The Journal of Organic Chemistry 61.24 (1996): 8526-8532.

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• [2]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961256

  Eisfeld, Wolfgang, Slany, Michael, Bergsträßer, Uwe, and Regitz, Manfred. “Ring enlargement of phosphatriafulvenes with azides to 1H-2-iminophosphetes”. Tetrahedron Letters 35.10 (1994): 1527-1530.

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• [1]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961257

  Laali, Kenneth K., Geissler, Bernhard, Wagner, Oliver, Hoffmann, Juergen, Armbrust, Ralph, Eisfeld, Wolfgang, and Regitz, Manfred. “Generation of the First Persistent Phosphirenylium Cation”. Journal of the American Chemical Society 116.20 (1994): 9407-9408.

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