63 Publikationen
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947Weike N, Eisfeld W. The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms. The Journal of Chemical Physics. 2024;160(6).PUB | DOI | WoS | PubMed | Europe PMC
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2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563Weike N, Viel A, Eisfeld W. Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model. The Journal of Chemical Physics. 2023;159(24).PUB | DOI | WoS | PubMed | Europe PMC
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841Williams DMG, Eisfeld W, Viel A. 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: 2963247Weike N, Chanut E, Hoppe H, Eisfeld W. 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: 2961209Fritsch F, Weike T, Eisfeld W. A general method for the development of diabatic spin-orbit models for multi-electron systems. Journal of Chemical Physics. 2022;156(5): 054115.PUB | DOI | WoS | PubMed | Europe PMC
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2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464Viel A, Williams D, Eisfeld W. 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(8): 084302.PUB | DOI | WoS | PubMed | Europe PMC
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2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755Williams D, Eisfeld W. 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(37):7608-7621.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038Williams D, Viel A, Eisfeld W. Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3. The Journal of chemical physics. 2019;151(16): 164118.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244Weike T, Williams D, Viel A, Eisfeld W. Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry. The Journal of chemical physics. 2019;151(7): 074302.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491Lenzen T, Eisfeld W, Manthe U. 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(24): 244115.PUB | DOI | WoS | PubMed | Europe PMC
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761Williams D, Eisfeld W. Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 2018;149(20): 204106.PUB | DOI | WoS | PubMed | Europe PMC
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286Pieper J, Schmitt S, Hemken C, 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(2):153–187.PUB | DOI | WoS
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057Wittenbrink N, Eisfeld W. 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(9): 12.PUB | DOI | WoS
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006Wittenbrink N, Eisfeld W. An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method. JOURNAL OF CHEMICAL PHYSICS. 2017;146(14): 144110.PUB | DOI | WoS | PubMed | Europe PMC
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375Eisfeld W, Viel A. Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS. 2017;146(3): 34303.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041Venghaus F, Eisfeld W. Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 2016;144(11): 114110.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043Weike T, Eisfeld W. Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS. 2016;144(10): 104108.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730Wittenbrink N, Venghaus F, Williams D, Eisfeld W. A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz. JOURNAL OF CHEMICAL PHYSICS. 2016;145(18): 184108.PUB | DOI | WoS | PubMed | Europe PMC
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592Eisfeld W, Vieuxmaire O, Viel A. Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3. The Journal of Chemical Physics. 2014;140(22): 224109.PUB | DOI | WoS | PubMed | Europe PMC
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286Westermann T, Eisfeld W, Manthe U. 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(1): 14309.PUB | DOI | WoS | PubMed | Europe PMC
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066Wittenbrink N, Ndome H, Eisfeld W. 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(32):7408-7420.PUB | DOI | WoS | PubMed | Europe PMC
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368Ndome H, Welsch R, Eisfeld W. A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics. 2012;136(3): 34103.PUB | DOI | WoS | PubMed | Europe PMC
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261Ndome H, Eisfeld W. Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics. 2012;137(6): 64101.PUB | DOI | WoS | PubMed | Europe PMC
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961265Eisfeld W. 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(12): 129903.PUB | DOI | WoS
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465Eisfeld W. 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(5): 54303.PUB | DOI | WoS | PubMed | Europe PMC
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254Eisfeld W, Francisco JS. Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS. 2009;131(13):134313.PUB | DOI | WoS | PubMed | Europe PMC
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575Francisco JS, Eisfeld W. Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide. JOURNAL OF PHYSICAL CHEMISTRY A. 2009;113(26):7593-7600.PUB | DOI | WoS | PubMed | Europe PMC
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817Stoll I, Eberhard J, Brodbeck R, Eisfeld W, Mattay J. A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions. Chemistry. A European Journal. 2008;14(4):1155-1163.PUB | DOI | WoS | PubMed | Europe PMC
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657Eisfeld W, Francisco JS. Excited states and photodissociation of hydroxymethyl hydroperoxide. JOURNAL OF CHEMICAL PHYSICS. 2008;128(17):174304.PUB | DOI | WoS | PubMed | Europe PMC
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757Schmidt A, Habeck T, Snovydovych B, Eisfeld W. Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole. ORGANIC LETTERS. 2007;9(18):3515-3518.PUB | DOI | WoS | PubMed | Europe PMC
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069Zhou J, Garand E, Eisfeld W, Neumark DM. Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS. 2007;127(3):034304.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999Neumann S, Eisfeld W, Sobolewski AL, Domcke W. Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model. JOURNAL OF PHYSICAL CHEMISTRY A. 2006;110(17):5613-5619.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005Eisfeld W. Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH). JOURNAL OF PHYSICAL CHEMISTRY A. 2006;110(11):3903-3910.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986Teslja A, Dagdigian PJ, Banck M, Eisfeld W. 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(25):7826-7834.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U. 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(21): 214306.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012Schmidt A, Merkel L, Eisfeld W. 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(10):2124-2130.PUB | DOI | WoS
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017Turki M, Eisfeld W. Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2005;7(8):1700-1707.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024Eisfeld W. Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2005;7(5):832-839.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211Eisfeld W. Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2005;7(23):3924-3932.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198Eisfeld W, Viel A. Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS. 2005;122(20): 204317.PUB | DOI | WoS | PubMed | Europe PMC
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027Eisfeld W. Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN). JOURNAL OF CHEMICAL PHYSICS. 2004;120(13):6056-6063.PUB | DOI | WoS | PubMed | Europe PMC
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030Viel A, Eisfeld W. Effects of higher order Jahn-Teller coupling on the nuclear dynamics. JOURNAL OF CHEMICAL PHYSICS. 2004;120(10):4603-4613.PUB | DOI | WoS | PubMed | Europe PMC
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044Eisfeld W, Francisco JS. Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2002;99(24):15303-15307.PUB | DOI | WoS | PubMed | Europe PMC
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261Brook DJR, Fornell S, Stevens JE, Noll B, Koch TH, Eisfeld W. 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(3):562-567.PUB | DOI | WoS | PubMed | Europe PMC
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259Dotzauer M, Eisfeld W, Vilsmaier E, Fröhlich K, Bergsträsser U, Tetzlaff C. A Strained Aminoazoniatricyclene Species: Result of an Intramolecular Stabilization of a Cyclopropaniminium Ion by an Amino Moiety. The Journal of Organic Chemistry. 1996;61(24):8526-8532.PUB | DOI | WoS
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