63 Publikationen
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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, vol. 160, 2024.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, vol. 159, 2023.PUB | DOI | 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 | E-Veröff. vor dem Druck | PUB-ID: 2963247N. Weike, et al., “Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide”, The Journal of Chemical Physics, 2022.PUB | DOI | Download (ext.) | 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, vol. 156, 2022, : 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, vol. 154, 2021, : 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, vol. 124, 2020, pp. 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, vol. 151, 2019, : 164118.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244T. Weike, et al., “Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry”, The Journal of chemical physics, vol. 151, 2019, : 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, vol. 150, 2019, : 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, vol. 149, 2018, : 204106.PUB | DOI | WoS | PubMed | Europe PMC
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286J. Pieper, 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, vol. 232, 2018, pp. 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, vol. 148, 2018, : 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, vol. 146, 2017, : 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, vol. 146, 2017, : 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, vol. 144, 2016, : 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, vol. 144, 2016, : 104108.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730N. Wittenbrink, et al., “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”, JOURNAL OF CHEMICAL PHYSICS, vol. 145, 2016, : 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, vol. 140, 2014, : 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, vol. 139, 2013, : 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, vol. 117, 2013, pp. 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, vol. 136, 2012, : 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, vol. 137, 2012, : 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, vol. 134, 2011, : 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, vol. 134, 2011, : 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, vol. 131, 2009, pp. 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, vol. 113, 2009, pp. 7593-7600.PUB | DOI | WoS | PubMed | Europe PMC
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817I. Stoll, et al., “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”, Chemistry. A European Journal, vol. 14, 2008, pp. 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, vol. 128, 2008, pp. 174304.PUB | DOI | WoS | PubMed | Europe PMC
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757A. Schmidt, et al., “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”, ORGANIC LETTERS, vol. 9, 2007, pp. 3515-3518.PUB | DOI | WoS | PubMed | Europe PMC
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069J. Zhou, et al., “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”, JOURNAL OF CHEMICAL PHYSICS, vol. 127, 2007, pp. 034304.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999S. Neumann, et al., “Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, 2006, pp. 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, vol. 110, 2006, pp. 3903-3910.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986A. Teslja, et al., “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, vol. 110, 2006, pp. 7826-7834.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061A. Viel, et al., “Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation”, Journal of Chemical Physics, vol. 124, 2006, : 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, vol. 2005, 2005, pp. 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, vol. 7, 2005, pp. 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, vol. 7, 2005, pp. 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, vol. 7, 2005, pp. 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, vol. 122, 2005, : 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, vol. 120, 2004, pp. 6056-6063.PUB | DOI | WoS | PubMed | Europe PMC
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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, vol. 120, 2004, pp. 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, vol. 99, 2002, pp. 15303-15307.PUB | DOI | WoS | PubMed | Europe PMC
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261D.J.R. Brook, et al., “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, vol. 39, 2000, pp. 562-567.PUB | DOI | WoS | PubMed | Europe PMC
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