66 Publikationen
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2025 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 3000980M. Vossel, I. Tsakontsis, N. Weike, and W. Eisfeld, “Accurate incorporation of hyperfine coupling in diabatic potential models using the effective relativistic coupling by asymptotic representation approach”, Physical Chemistry Chemical Physics, 2025.PUB | PDF | DOI | PubMed | Europe PMC
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990953N. Weike, W. Eisfeld, K. M. Dunseath, and A. Viel, “Hydrogen–iodine scattering. II. Rovibronic analysis and collisional dynamics”, The Journal of Chemical Physics, 2024, 161, : 014302.PUB | DOI | WoS | PubMed | Europe PMC
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989777N. Weike, F. Fritsch, and W. Eisfeld, “Compensation States Approach in the Hybrid Diabatization Scheme: Extension to Multidimensional Data and Properties”, The Journal of Physical Chemistry A, 2024, 128, 4353–4368.PUB | DOI | WoS | PubMed | Europe PMC
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947N. Weike, and W. Eisfeld, “The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms”, The Journal of Chemical Physics, 2024, 160, : 064104.PUB | DOI | WoS | PubMed | Europe PMC
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2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563N. Weike, A. Viel, and W. Eisfeld, “Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model”, The Journal of Chemical Physics, 2023, 159, : 244119.PUB | DOI | WoS | PubMed | Europe PMC
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2963247N. Weike, E. Chanut, H. Hoppe, and W. Eisfeld, “Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide”, The Journal of Chemical Physics, 2022, 156, : 224109.PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841D. M. G. Williams, W. Eisfeld, and A. Viel, “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.PUB | PDF | DOI | WoS | PubMed | Europe PMC
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961209F. Fritsch, T. Weike, and W. Eisfeld, “A general method for the development of diabatic spin-orbit models for multi-electron systems”, Journal of Chemical Physics, 2022, 156, : 054115.PUB | DOI | WoS | PubMed | Europe PMC
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2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464A. Viel, D. Williams, and W. Eisfeld, “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, 2021, 154, : 084302.PUB | DOI | WoS | PubMed | Europe PMC
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2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755D. Williams, and W. Eisfeld, “Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems”, Journal of Physical Chemistry A, 2020, 124, 7608-7621.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038D. Williams, A. Viel, and W. Eisfeld, “Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.”, The Journal of chemical physics, 2019, 151, : 164118.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244T. Weike, D. Williams, A. Viel, and W. Eisfeld, “Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry”, The Journal of chemical physics, 2019, 151, : 074302.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491T. Lenzen, W. Eisfeld, and U. Manthe, “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, 2019, 150, : 244115.PUB | DOI | WoS | PubMed | Europe PMC
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761D. Williams, and W. Eisfeld, “Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, 2018, 149, : 204106.PUB | DOI | WoS | PubMed | Europe PMC
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286J. Pieper, S. Schmitt, C. Hemken, E. Davies, J. Wullenkord, A. Brockhinke, J. Krüger, G. A. Garcia, L. Nahon, A. Lucassen, et al., “Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra”, Zeitschrift für Physikalische Chemie, 2018, 232, 153–187.PUB | DOI | WoS
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057N. Wittenbrink, and W. Eisfeld, “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, 2018, 148, : 12.PUB | DOI | WoS
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006N. Wittenbrink, and W. Eisfeld, “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”, JOURNAL OF CHEMICAL PHYSICS, 2017, 146, : 144110.PUB | DOI | WoS | PubMed | Europe PMC
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375W. Eisfeld, and A. Viel, “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”, JOURNAL OF CHEMICAL PHYSICS, 2017, 146, : 34303.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041F. Venghaus, and W. Eisfeld, “Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, 2016, 144, : 114110.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043T. Weike, and W. Eisfeld, “Development of multi-mode diabatic spin-orbit models at arbitrary order”, JOURNAL OF CHEMICAL PHYSICS, 2016, 144, : 104108.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730N. Wittenbrink, F. Venghaus, D. Williams, and W. Eisfeld, “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”, JOURNAL OF CHEMICAL PHYSICS, 2016, 145, : 184108.PUB | DOI | WoS | PubMed | Europe PMC
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592W. Eisfeld, O. Vieuxmaire, and A. Viel, “Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3”, The Journal of Chemical Physics, 2014, 140, : 224109.PUB | DOI | WoS | PubMed | Europe PMC
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286T. Westermann, W. Eisfeld, and U. Manthe, “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, 2013, 139, : 14309.PUB | DOI | WoS | PubMed | Europe PMC
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066N. Wittenbrink, H. Ndome, and W. Eisfeld, “Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation”, The Journal Of Physical Chemistry A, 2013, 117, 7408-7420.PUB | DOI | WoS | PubMed | Europe PMC
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368H. Ndome, R. Welsch, and W. Eisfeld, “A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation”, The Journal of Chemical Physics, 2012, 136, : 34103.PUB | DOI | WoS | PubMed | Europe PMC
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261H. Ndome, and W. Eisfeld, “Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation”, The Journal of Chemical Physics, 2012, 137, : 64101.PUB | DOI | WoS | PubMed | Europe PMC
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961265W. Eisfeld, “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, 2011, 134, : 129903.PUB | DOI | WoS
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465W. Eisfeld, “Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-”, The Journal of Chemical Physics, 2011, 134, : 54303.PUB | DOI | WoS | PubMed | Europe PMC
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254W. Eisfeld, and J. S. Francisco, “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”, JOURNAL OF CHEMICAL PHYSICS, 2009, 131, 134313.PUB | DOI | WoS | PubMed | Europe PMC
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575J. S. Francisco, and W. Eisfeld, “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”, JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113, 7593-7600.PUB | DOI | WoS | PubMed | Europe PMC
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817I. Stoll, J. Eberhard, R. Brodbeck, W. Eisfeld, and J. Mattay, “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”, Chemistry. A European Journal, 2008, 14, 1155-1163.PUB | DOI | WoS | PubMed | Europe PMC
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657W. Eisfeld, and J. S. Francisco, “Excited states and photodissociation of hydroxymethyl hydroperoxide”, JOURNAL OF CHEMICAL PHYSICS, 2008, 128, 174304.PUB | DOI | WoS | PubMed | Europe PMC
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414S. Faraji, H. Koeppel, W. Eisfeld, and S. Mahapatra, “Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3”, CHEMICAL PHYSICS, 2008, 347, 110-119.PUB | DOI | WoS
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757A. Schmidt, T. Habeck, B. Snovydovych, and W. Eisfeld, “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”, ORGANIC LETTERS, 2007, 9, 3515-3518.PUB | DOI | WoS | PubMed | Europe PMC
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069J. Zhou, E. Garand, W. Eisfeld, and D. M. Neumark, “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”, JOURNAL OF CHEMICAL PHYSICS, 2007, 127, 034304.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999S. Neumann, W. Eisfeld, A. L. Sobolewski, and W. Domcke, “Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model”, JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110, 5613-5619.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005W. Eisfeld, “Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)”, JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110, 3903-3910.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986A. Teslja, P. J. Dagdigian, M. Banck, and W. Eisfeld, “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, 2006, 110, 7826-7834.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061A. Viel, W. Eisfeld, S. Neumann, W. Domcke, and U. Manthe, “Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation”, Journal of Chemical Physics, 2006, 124, : 214306.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012A. Schmidt, L. Merkel, and W. Eisfeld, “Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicine”, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2005, 2005, 2124-2130.PUB | DOI | WoS
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017M. Turki, and W. Eisfeld, “Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3)”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7, 1700-1707.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024W. Eisfeld, “Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7, 832-839.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211W. Eisfeld, “Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7, 3924-3932.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198W. Eisfeld, and A. Viel, “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”, JOURNAL OF CHEMICAL PHYSICS, 2005, 122, : 204317.PUB | DOI | WoS | PubMed | Europe PMC
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027W. Eisfeld, “Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)”, JOURNAL OF CHEMICAL PHYSICS, 2004, 120, 6056-6063.PUB | DOI | WoS | PubMed | Europe PMC
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034S. Neumann, W. Eisfeld, A. Sobolewski, and W. Domcke, “Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6, 5297-5303.PUB | DOI | WoS
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030A. Viel, and W. Eisfeld, “Effects of higher order Jahn-Teller coupling on the nuclear dynamics”, JOURNAL OF CHEMICAL PHYSICS, 2004, 120, 4603-4613.PUB | DOI | WoS | PubMed | Europe PMC
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044W. Eisfeld, and J. S. Francisco, “Are helionitronium trications stable?”, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2002, 99, 15303-15307.PUB | DOI | WoS | PubMed | Europe PMC
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261D. J. R. Brook, S. Fornell, J. E. Stevens, B. Noll, T. H. Koch, and W. Eisfeld, “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, 2000, 39, 562-567.PUB | DOI | WoS | PubMed | Europe PMC
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060E. Vilsmaier, W. Roth, W. Eisfeld, A. Preis, U. Bergstrasser, R. Philipp, S. Schwarzl, K. Schmadel, and M. Magnano, “Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent”, JOURNAL OF MOLECULAR STRUCTURE, 1999, 513, 117-126.PUB | DOI | WoS
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259M. Dotzauer, W. Eisfeld, E. Vilsmaier, K. Fröhlich, U. Bergsträsser, and C. Tetzlaff, “A Strained Aminoazoniatricyclene Species: Result of an Intramolecular Stabilization of a Cyclopropaniminium Ion by an Amino Moiety”, The Journal of Organic Chemistry, 1996, 61, 8526-8532.PUB | DOI | WoS
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