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).

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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).

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.

  PUB | PDF | DOI | WoS | PubMed | Europe PMC
   
• [60]
  

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

  Weike, N., et al., 2022. Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide. The Journal of Chemical Physics.

  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.

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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.

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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), p 7608-7621.

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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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [55]
  

  2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244

  Weike, T., et al., 2019. Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry. The Journal of chemical physics, 151(7): 074302.

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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.

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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.

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• [52]
  

  2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286

  Pieper, 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), p 153–187.

  PUB | DOI | WoS
   
• [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.

  PUB | DOI | WoS
   
• [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, p 81-90.

  PUB | DOI | WoS
   
• [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.

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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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [45]
  

  2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730

  Wittenbrink, N., et al., 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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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), p 7408-7420.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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.

  PUB | DOI | WoS
   
• [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.

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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), p 134313.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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), p 7593-7600.

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• [35]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817

  Stoll, I., et al., 2008. A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions. Chemistry. A European Journal, 14(4), p 1155-1163.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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), p 174304.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [33]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414

  Faraji, S., et al., 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), p 110-119.

  PUB | DOI | WoS
   
• [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, p 74-PHYS.

  PUB | WoS
   
• [31]
  

  2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010

  Viel, A., et al., 2008. Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics, 347(1-3), p 331-339.

  PUB | DOI | WoS
   
• [30]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757

  Schmidt, A., et al., 2007. Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole. ORGANIC LETTERS, 9(18), p 3515-3518.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [29]
  

  2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069

  Zhou, J., et al., 2007. Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS, 127(3), p 034304.

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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), p 7-15.

  PUB | DOI | WoS
   
• [27]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999

  Neumann, S., et al., 2006. Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model. JOURNAL OF PHYSICAL CHEMISTRY A, 110(17), p 5613-5619.

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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), p 3903-3910.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [25]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986

  Teslja, A., et al., 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), p 7826-7834.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [24]
  

  2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061

  Viel, A., et al., 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.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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), p 2124-2130.

  PUB | DOI | WoS
   
• [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), p 1700-1707.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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), p 832-839.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [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), p 3924-3932.

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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.

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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), p 6056-6063.

  PUB | DOI | WoS | PubMed | Europe PMC
   
• [17]
  

  2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034

  Neumann, S., et al., 2004. Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(23), p 5297-5303.

  PUB | DOI | WoS
   
• [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), p 4603-4613.

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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), p 4682-4688.

  PUB | DOI | WoS
   
• [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), p 4361-4370.

  PUB | DOI | WoS
   
• [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), p 15303-15307.

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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), p 9430-9440.

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• [11]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261

  Brook, D.J.R., et al., 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), p 562-567.

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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), p 5587-5597.

  PUB | DOI | WoS
   
• [9]
  

  2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052

  Bertrand, G., et al., 2000. Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (11), p 2324-2327.

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• [8]
  

  1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060

  Vilsmaier, E., et al., 1999. Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE, 513(1-3), p 117-126.

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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), p 5716-5729.

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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), p 2814-2823.

  PUB | DOI | WoS
   
• [5]
  

  1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961260

  Nyulaszi, L., et al., 1997. Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: Anab initio study. Journal of Computational Chemistry, 18(5), p 609-616.

  PUB | DOI | WoS
   
• [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), p 11918-11926.

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• [3]
  

  1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259

  Dotzauer, M., et al., 1996. A Strained Aminoazoniatricyclene Species:  Result of an Intramolecular Stabilization of a Cyclopropaniminium Ion by an Amino Moiety. The Journal of Organic Chemistry, 61(24), p 8526-8532.

  PUB | DOI | WoS
   
• [2]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961256

  Eisfeld, W., et al., 1994. Ring enlargement of phosphatriafulvenes with azides to 1H-2-iminophosphetes. Tetrahedron Letters, 35(10), p 1527-1530.

  PUB | DOI | WoS
   
• [1]
  

  1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961257

  Laali, K.K., et al., 1994. Generation of the First Persistent Phosphirenylium Cation. Journal of the American Chemical Society, 116(20), p 9407-9408.

  PUB | DOI | WoS