63 Publikationen
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947Weike, N., and Eisfeld, W. (2024). The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms. The Journal of Chemical Physics 160.PUB | DOI | WoS | PubMed | Europe PMC
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2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563Weike, N., Viel, A., and Eisfeld, W. (2023). Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model. The Journal of Chemical Physics 159.PUB | DOI | WoS | PubMed | Europe PMC
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841Williams, D. M. G., Eisfeld, W., and 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
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2022 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2963247Weike, N., Chanut, E., Hoppe, H., and Eisfeld, W. (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
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961209Fritsch, F., Weike, T., and Eisfeld, W. (2022). A general method for the development of diabatic spin-orbit models for multi-electron systems. Journal of Chemical Physics 156:054115.PUB | DOI | WoS | PubMed | Europe PMC
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2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464Viel, A., Williams, D., and 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 154:084302.PUB | DOI | WoS | PubMed | Europe PMC
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2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755Williams, D., and 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, 7608-7621.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038Williams, D., Viel, A., and Eisfeld, W. (2019). Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3. The Journal of chemical physics 151:164118.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244Weike, T., Williams, D., Viel, A., and Eisfeld, W. (2019). Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry. The Journal of chemical physics 151:074302.PUB | DOI | WoS | PubMed | Europe PMC
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491Lenzen, T., Eisfeld, W., and 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 150:244115.PUB | DOI | WoS | PubMed | Europe PMC
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761Williams, D., and Eisfeld, W. (2018). Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 149:204106.PUB | DOI | WoS | PubMed | Europe PMC
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286Pieper, J., Schmitt, S., Hemken, C., Davies, E., Wullenkord, J., Brockhinke, A., Krüger, J., Garcia, G. A., Nahon, L., Lucassen, A., 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, 153–187.PUB | DOI | WoS
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057Wittenbrink, N., and 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 148:12.PUB | DOI | WoS
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006Wittenbrink, N., and 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 146:144110.PUB | DOI | WoS | PubMed | Europe PMC
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375Eisfeld, W., and Viel, A. (2017). Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS 146:34303.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041Venghaus, F., and Eisfeld, W. (2016). Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 144:114110.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043Weike, T., and Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS 144:104108.PUB | DOI | WoS | PubMed | Europe PMC
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730Wittenbrink, N., Venghaus, F., Williams, D., and 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 145:184108.PUB | DOI | WoS | PubMed | Europe PMC
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592Eisfeld, W., Vieuxmaire, O., and Viel, A. (2014). Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3. The Journal of Chemical Physics 140:224109.PUB | DOI | WoS | PubMed | Europe PMC
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286Westermann, T., Eisfeld, W., and 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 139:14309.PUB | DOI | WoS | PubMed | Europe PMC
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066Wittenbrink, N., Ndome, H., and 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, 7408-7420.PUB | DOI | WoS | PubMed | Europe PMC
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368Ndome, H., Welsch, R., and 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 136:34103.PUB | DOI | WoS | PubMed | Europe PMC
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261Ndome, H., and Eisfeld, W. (2012). Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics 137:64101.PUB | DOI | WoS | PubMed | Europe PMC
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961265Eisfeld, 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 134:129903.PUB | DOI | WoS
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465Eisfeld, 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 134:54303.PUB | DOI | WoS | PubMed | Europe PMC
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254Eisfeld, W., and Francisco, J. S. (2009). Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS 131, 134313.PUB | DOI | WoS | PubMed | Europe PMC
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575Francisco, J. S., and Eisfeld, W. (2009). Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide. JOURNAL OF PHYSICAL CHEMISTRY A 113, 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., and Mattay, J. (2008). A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions. Chemistry. A European Journal 14, 1155-1163.PUB | DOI | WoS | PubMed | Europe PMC
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657Eisfeld, W., and Francisco, J. S. (2008). Excited states and photodissociation of hydroxymethyl hydroperoxide. JOURNAL OF CHEMICAL PHYSICS 128, 174304.PUB | DOI | WoS | PubMed | Europe PMC
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414Faraji, S., Koeppel, H., Eisfeld, W., and 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, 110-119.PUB | DOI | WoS
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757Schmidt, A., Habeck, T., Snovydovych, B., and Eisfeld, W. (2007). Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole. ORGANIC LETTERS 9, 3515-3518.PUB | DOI | WoS | PubMed | Europe PMC
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069Zhou, J., Garand, E., Eisfeld, W., and Neumark, D. M. (2007). Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS 127, 034304.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999Neumann, S., Eisfeld, W., Sobolewski, A. L., and Domcke, W. (2006). Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model. JOURNAL OF PHYSICAL CHEMISTRY A 110, 5613-5619.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005Eisfeld, W. (2006). Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH). JOURNAL OF PHYSICAL CHEMISTRY A 110, 3903-3910.PUB | DOI | WoS | PubMed | Europe PMC
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986Teslja, A., Dagdigian, P. J., Banck, M., and 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, 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., and 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 124:214306.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012Schmidt, A., Merkel, L., and 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, 2124-2130.PUB | DOI | WoS
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017Turki, M., and 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, 1700-1707.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024Eisfeld, W. (2005). Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-). PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7, 832-839.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211Eisfeld, W. (2005). Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7, 3924-3932.PUB | DOI | WoS | PubMed | Europe PMC
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198Eisfeld, W., and Viel, A. (2005). Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS 122:204317.PUB | DOI | WoS | PubMed | Europe PMC
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027Eisfeld, W. (2004). Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN). JOURNAL OF CHEMICAL PHYSICS 120, 6056-6063.PUB | DOI | WoS | PubMed | Europe PMC
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034Neumann, S., Eisfeld, W., Sobolewski, A., and Domcke, W. (2004). Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6, 5297-5303.PUB | DOI | WoS
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030Viel, A., and Eisfeld, W. (2004). Effects of higher order Jahn-Teller coupling on the nuclear dynamics. JOURNAL OF CHEMICAL PHYSICS 120, 4603-4613.PUB | DOI | WoS | PubMed | Europe PMC
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044Eisfeld, W., and Francisco, J. S. (2002). Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99, 15303-15307.PUB | DOI | WoS | PubMed | Europe PMC
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261Brook, D. J. R., Fornell, S., Stevens, J. E., Noll, B., Koch, T. H., and 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, 562-567.PUB | DOI | WoS | PubMed | Europe PMC
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060Vilsmaier, E., Roth, W., Eisfeld, W., Preis, A., Bergstrasser, U., Philipp, R., Schwarzl, S., Schmadel, K., and Magnano, M. (1999). Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE 513, 117-126.PUB | DOI | WoS
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259Dotzauer, M., Eisfeld, W., Vilsmaier, E., Fröhlich, K., Bergsträsser, U., and Tetzlaff, C. (1996). A Strained Aminoazoniatricyclene Species: Result of an Intramolecular Stabilization of a Cyclopropaniminium Ion by an Amino Moiety. The Journal of Organic Chemistry 61, 8526-8532.PUB | DOI | WoS
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