PUB - Publikationen an der Universität Bielefeld

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• [63]
  

  2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947

  Weike, N., & Eisfeld, W. (2024). The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms. The Journal of Chemical Physics, 160(6). https://doi.org/10.1063/5.0191529

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• [62]
  

  2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563

  Weike, N., Viel, A., & Eisfeld, W. (2023). Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model. The Journal of Chemical Physics, 159(24). https://doi.org/10.1063/5.0186787

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• [61]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841

  Williams, D. M. G., Eisfeld, W., & Viel, A. (2022). 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. https://doi.org/10.1039/D2CP02873E

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• [60]
  

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

  Weike, N., Chanut, E., Hoppe, H., & Eisfeld, W. (2022). Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide. The Journal of Chemical Physics. https://doi.org/10.1063/5.0088205

  PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
   
• [59]
  

  2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961209

  Fritsch, F., Weike, T., & Eisfeld, W. (2022). A general method for the development of diabatic spin-orbit models for multi-electron systems. Journal of Chemical Physics, 156(5), 054115. https://doi.org/10.1063/5.0078908

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• [58]
  

  2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464

  Viel, A., Williams, D., & Eisfeld, W. (2021). 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), 084302. https://doi.org/10.1063/5.0039503

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• [57]
  

  2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755

  Williams, D., & Eisfeld, W. (2020). 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), 7608-7621. https://doi.org/10.1021/acs.jpca.0c05991

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• [56]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038

  Williams, D., Viel, A., & Eisfeld, W. (2019). Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3. The Journal of chemical physics, 151(16), 164118. https://doi.org/10.1063/1.5125851

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• [55]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244

  Weike, T., Williams, D., Viel, A., & Eisfeld, W. (2019). Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry. The Journal of chemical physics, 151(7), 074302. https://doi.org/10.1063/1.5115396

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• [54]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491

  Lenzen, T., Eisfeld, W., & Manthe, U. (2019). 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), 244115. doi:10.1063/1.5109877

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• [53]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761

  Williams, D., & Eisfeld, W. (2018). Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 149(20), 204106. https://doi.org/10.1063/1.5053664

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• [52]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286

  Pieper, J., Schmitt, S., Hemken, C., Davies, E., Wullenkord, J., Brockhinke, A., Krüger, J., et al. (2018). 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), 153–187. doi:10.1515/zpch-2017-1009

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• [51]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057

  Wittenbrink, N., & Eisfeld, W. (2018). 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), 12. doi:10.1063/1.5011757

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• [50]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233

  Viel, A., & Eisfeld, W. (2018). NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited. CHEMICAL PHYSICS, 509, 81-90. doi:10.1016/j.chemphys.2018.01.003

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• [49]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006

  Wittenbrink, N., & Eisfeld, W. (2017). An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method. JOURNAL OF CHEMICAL PHYSICS, 146(14), 144110. doi:10.1063/1.4979949

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• [48]
  

  2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375

  Eisfeld, W., & Viel, A. (2017). Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS, 146(3), 34303. doi:10.1063/1.4973983

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• [47]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041

  Venghaus, F., & Eisfeld, W. (2016). Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 144(11), 114110. doi:10.1063/1.4943869

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• [46]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043

  Weike, T., & Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS, 144(10), 104108. doi:10.1063/1.4943116

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• [45]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730

  Wittenbrink, N., Venghaus, F., Williams, D., & Eisfeld, W. (2016). A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz. JOURNAL OF CHEMICAL PHYSICS, 145(18), 184108. doi:10.1063/1.4967258

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• [44]
  

  2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592

  Eisfeld, W., Vieuxmaire, O., & Viel, A. (2014). Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3. The Journal of Chemical Physics, 140(22), 224109. doi:10.1063/1.4879655

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• [43]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286

  Westermann, T., Eisfeld, W., & Manthe, U. (2013). 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), 14309. doi:10.1063/1.4812251

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• [42]
  

  2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066

  Wittenbrink, N., Ndome, H., & Eisfeld, W. (2013). 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), 7408-7420. doi:10.1021/jp401438x

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• [41]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368

  Ndome, H., Welsch, R., & Eisfeld, W. (2012). A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics, 136(3), 34103. doi:10.1063/1.3675846

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• [40]
  

  2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261

  Ndome, H., & Eisfeld, W. (2012). Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics, 137(6), 64101. doi:10.1063/1.4740248

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• [39]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961265

  Eisfeld, W. (2011). 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), 129903. https://doi.org/10.1063/1.3575400

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• [38]
  

  2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465

  Eisfeld, W. (2011). 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), 54303. https://doi.org/10.1063/1.3544213

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• [37]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254

  Eisfeld, W., & Francisco, J. S. (2009). Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS, 131(13), 134313. https://doi.org/10.1063/1.3231145

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• [36]
  

  2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575

  Francisco, J. S., & Eisfeld, W. (2009). Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide. JOURNAL OF PHYSICAL CHEMISTRY A, 113(26), 7593-7600. https://doi.org/10.1021/jp901735z

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• [35]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817

  Stoll, I., Eberhard, J., Brodbeck, R., Eisfeld, W., & Mattay, J. (2008). A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions. Chemistry. A European Journal, 14(4), 1155-1163. https://doi.org/10.1002/chem.200701018

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• [34]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657

  Eisfeld, W., & Francisco, J. S. (2008). Excited states and photodissociation of hydroxymethyl hydroperoxide. JOURNAL OF CHEMICAL PHYSICS, 128(17), 174304. https://doi.org/10.1063/1.2909547

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• [33]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414

  Faraji, S., Koeppel, H., Eisfeld, W., & Mahapatra, S. (2008). 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), 110-119. https://doi.org/10.1016/j.chemphys.2007.10.006

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• [32]
  

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

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

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• [31]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010

  Viel, A., Eisfeld, W., Evenhuis, C. R., & Manthe, U. (2008). Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics, 347(1-3), 331-339. https://doi.org/10.1016/j.chemphys.2007.10.001

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• [30]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757

  Schmidt, A., Habeck, T., Snovydovych, B., & Eisfeld, W. (2007). Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole. ORGANIC LETTERS, 9(18), 3515-3518. https://doi.org/10.1021/ol0713739

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• [29]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069

  Zhou, J., Garand, E., Eisfeld, W., & Neumark, D. M. (2007). Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS, 127(3), 034304. https://doi.org/10.1063/1.2748399

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• [28]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765

  Mahapatra, S., Eisfeld, W., & Koeppel, H. (2007). Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-). CHEMICAL PHYSICS LETTERS, 441(1-3), 7-15. https://doi.org/10.1016/j.cplett.2007.04.076

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• [27]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999

  Neumann, S., Eisfeld, W., Sobolewski, A. L., & Domcke, W. (2006). Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model. JOURNAL OF PHYSICAL CHEMISTRY A, 110(17), 5613-5619. https://doi.org/10.1021/jp0574549

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• [26]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005

  Eisfeld, W. (2006). Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH). JOURNAL OF PHYSICAL CHEMISTRY A, 110(11), 3903-3910. https://doi.org/10.1021/jp056683s

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• [25]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986

  Teslja, A., Dagdigian, P. J., Banck, M., & Eisfeld, W. (2006). 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), 7826-7834. https://doi.org/10.1021/jp061578j

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• [24]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061

  Viel, A., Eisfeld, W., Neumann, S., Domcke, W., & Manthe, U. (2006). 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), 214306. https://doi.org/10.1063/1.2202316

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• [23]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012

  Schmidt, A., Merkel, L., & Eisfeld, W. (2005). 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), 2124-2130. https://doi.org/10.1002/ejoc.200500032

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• [22]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017

  Turki, M., & Eisfeld, W. (2005). Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(8), 1700-1707. https://doi.org/10.1039/b500700c

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• [21]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024

  Eisfeld, W. (2005). Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(5), 832-839. https://doi.org/10.1039/b415098h

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• [20]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211

  Eisfeld, W. (2005). Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(23), 3924-3932. https://doi.org/10.1039/b511343a

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• [19]
  

  2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198

  Eisfeld, W., & Viel, A. (2005). Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS, 122(20), 204317. https://doi.org/10.1063/1.1904594

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• [18]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027

  Eisfeld, W. (2004). Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN). JOURNAL OF CHEMICAL PHYSICS, 120(13), 6056-6063. https://doi.org/10.1063/1.1650308

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• [17]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034

  Neumann, S., Eisfeld, W., Sobolewski, A., & Domcke, W. (2004). Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(23), 5297-5303. https://doi.org/10.1039/b407231f

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• [16]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030

  Viel, A., & Eisfeld, W. (2004). Effects of higher order Jahn-Teller coupling on the nuclear dynamics. JOURNAL OF CHEMICAL PHYSICS, 120(10), 4603-4613. https://doi.org/10.1063/1.1646371

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• [15]
  

  2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040

  Eisfeld, W., & Morokuma, K. (2003). Theoretical study of the potential stability of the peroxo nitrate radical. JOURNAL OF CHEMICAL PHYSICS, 119(9), 4682-4688. https://doi.org/10.1063/1.1594712

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• [14]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048

  Eisfeld, W., & Morokuma, K. (2002). Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrum. Journal of Chemical Physics, 117(9), 4361-4370. https://doi.org/10.1063/1.1493768

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• [13]
  

  2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044

  Eisfeld, W., & Francisco, J. S. (2002). Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 99(24), 15303-15307. https://doi.org/10.1073/pnas.242490299

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• [12]
  

  2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961263

  Eisfeld, W., & Morokuma, K. (2001). Investigation of the vertical and adiabatic excitation spectrum of NO3 . The Journal of Chemical Physics, 114(21), 9430-9440. https://doi.org/10.1063/1.1370065

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• [11]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261

  Brook, D. J. R., Fornell, S., Stevens, J. E., Noll, B., Koch, T. H., & Eisfeld, W. (2000). 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), 562-567. https://doi.org/10.1021/ic9903883

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• [10]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961262

  Eisfeld, W., & Morokuma, K. (2000). A detailed study on the symmetry breaking and its effect on the potential surface of NO3. The Journal of Chemical Physics, 113(14), 5587-5597. https://doi.org/10.1063/1.1290607

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• [9]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052

  Bertrand, G., Eisfeld, W., Nyulaszi, L., Reau, R., Regitz, M., & Szieberth, D. (2000). Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2(11), 2324-2327. https://doi.org/10.1039/b002003f

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• [8]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060

  Vilsmaier, E., Roth, W., Eisfeld, W., Preis, A., Bergstrasser, U., Philipp, R., Schwarzl, S., et al. (1999). Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE, 513(1-3), 117-126. https://doi.org/10.1016/S0022-2860(99)00108-8

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• [7]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071

  Eisfeld, W., & Maurer, G. (1999). Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY B, 103(27), 5716-5729. https://doi.org/10.1021/jp983709p

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• [6]
  

  1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075

  Eisfeld, W., & Regitz, M. (1998). Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenes. JOURNAL OF ORGANIC CHEMISTRY, 63(9), 2814-2823. https://doi.org/10.1021/jo971441c

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• [5]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961260

  Nyulaszi, L., Varnai, P., Eisfeld, W., & Regitz, M. (1997). Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: Anab initio study. Journal of Computational Chemistry, 18(5), 609-616. https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<609::AID-JCC2>3.0.CO;2-R

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• [4]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961258

  Eisfeld, W., & Regitz, M. (1996). Energetic and Structural Aspects of the Solvation of Anions in Liquid SO . Journal of the American Chemical Society, 118(47), 11918-11926. https://doi.org/10.1021/ja961398v

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• [3]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259

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