63 Publikationen
-
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947Weike, 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). AIP Publishing. doi:10.1063/5.0191529.
-
2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563Weike, 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). AIP Publishing. doi:10.1063/5.0186787.
-
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841Williams, 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. Royal Society of Chemistry (RSC). doi:10.1039/D2CP02873E.
-
2022 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2963247Weike, N., Chanut, E., Hoppe, H. & Eisfeld, W. (2022). Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide. The Journal of Chemical Physics. AIP Publishing. doi:10.1063/5.0088205.
-
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961209Fritsch, 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. American Institute of Physics. doi:10.1063/5.0078908.
-
2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464Viel, 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. American Institute of Physics (AIP). doi:10.1063/5.0039503.
-
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755Williams, 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), 7608-7621. Amer Chemical Soc. doi:10.1021/acs.jpca.0c05991.
-
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038Williams, 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. American Institute of Physics (AIP). doi:10.1063/1.5125851.
-
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244Weike, T., Williams, D., Viel, A. & Eisfeld, W. (2019). Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry. The Journal of chemical physics, 151(7): 074302. American Institute of Physics (AIP). doi:10.1063/1.5115396.
-
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491Lenzen, 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. American Institute of Physics (AIP). doi:10.1063/1.5109877.
-
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761Williams, 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. American Institute of Physics. doi:10.1063/1.5053664.
-
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., Eisfeld, W. & Kohse-Höinghaus, K. (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), 153–187. Walter de Gruyter GmbH. doi:10.1515/zpch-2017-1009.
-
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057Wittenbrink, 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. Amer Inst Physics. doi:10.1063/1.5011757.
-
-
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006Wittenbrink, 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. Amer Inst Physics. doi:10.1063/1.4979949.
-
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375Eisfeld, 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. Amer Inst Physics. doi:10.1063/1.4973983.
-
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041Venghaus, 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. Amer Inst Physics. doi:10.1063/1.4943869.
-
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043Weike, T. & Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS, 144(10): 104108. Amer Inst Physics. doi:10.1063/1.4943116.
-
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730Wittenbrink, N., Venghaus, F., Williams, D. & 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(18): 184108. Amer Inst Physics. doi:10.1063/1.4967258.
-
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592Eisfeld, 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. AIP Publishing. doi:10.1063/1.4879655.
-
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286Westermann, 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. AIP Publishing. doi:10.1063/1.4812251.
-
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066Wittenbrink, 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), 7408-7420. American Chemical Society (ACS). doi:10.1021/jp401438x.
-
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368Ndome, 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. AIP Publishing. doi:10.1063/1.3675846.
-
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261Ndome, 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. AIP Publishing. doi:10.1063/1.4740248.
-
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(12): 129903. AIP Publishing. doi:10.1063/1.3575400.
-
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(5): 54303. AIP Publishing. doi:10.1063/1.3544213.
-
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254Eisfeld, W. & Francisco, J.S. (2009). Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS, 131(13), 134313. AIP Publishing. doi:10.1063/1.3231145.
-
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575Francisco, J.S. & Eisfeld, W. (2009). Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide. JOURNAL OF PHYSICAL CHEMISTRY A, 113(26), 7593-7600. American Chemical Society (ACS). doi:10.1021/jp901735z.
-
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817Stoll, I., Eberhard, J., Brodbeck, R., Eisfeld, W. & Mattay, J. (2008). A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions. Chemistry. A European Journal, 14(4), 1155-1163. WILEY-V C H VERLAG. doi:10.1002/chem.200701018.
-
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657Eisfeld, W. & Francisco, J.S. (2008). Excited states and photodissociation of hydroxymethyl hydroperoxide. JOURNAL OF CHEMICAL PHYSICS, 128(17), 174304. AMER INST PHYSICS. doi:10.1063/1.2909547.
-
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414Faraji, S., Koeppel, H., Eisfeld, W. & 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(1-3), 110-119. ELSEVIER SCIENCE BV. doi:10.1016/j.chemphys.2007.10.006.
-
-
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010Viel, A., Eisfeld, W., Evenhuis, C.R. & Manthe, U. (2008). Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics, 347(1-3), 331-339. Elsevier BV. doi:10.1016/j.chemphys.2007.10.001.
-
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757Schmidt, A., Habeck, T., Snovydovych, B. & Eisfeld, W. (2007). Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole. ORGANIC LETTERS, 9(18), 3515-3518. AMER CHEMICAL SOC. doi:10.1021/ol0713739.
-
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069Zhou, J., Garand, E., Eisfeld, W. & Neumark, D.M. (2007). Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS, 127(3), 034304. AMER INST PHYSICS. doi:10.1063/1.2748399.
-
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765Mahapatra, 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), 7-15. ELSEVIER SCIENCE BV. doi:10.1016/j.cplett.2007.04.076.
-
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999Neumann, S., Eisfeld, W., Sobolewski, A.L. & Domcke, W. (2006). Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model. JOURNAL OF PHYSICAL CHEMISTRY A, 110(17), 5613-5619. American Chemical Society (ACS). doi:10.1021/jp0574549.
-
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(11), 3903-3910. American Chemical Society (ACS). doi:10.1021/jp056683s.
-
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986Teslja, A., Dagdigian, P.J., Banck, M. & 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(25), 7826-7834. American Chemical Society (ACS). doi:10.1021/jp061578j.
-
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061Viel, A., Eisfeld, W., Neumann, S., Domcke, W. & 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(21): 214306. AIP Publishing. doi:10.1063/1.2202316.
-
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012Schmidt, 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), 2124-2130. Wiley. doi:10.1002/ejoc.200500032.
-
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017Turki, 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), 1700-1707. Royal Society of Chemistry (RSC). doi:10.1039/b500700c.
-
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(5), 832-839. Royal Society of Chemistry (RSC). doi:10.1039/b415098h.
-
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(23), 3924-3932. Royal Society of Chemistry (RSC). doi:10.1039/b511343a.
-
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198Eisfeld, W. & Viel, A. (2005). Higher order (A+E)circle times e pseudo-Jahn-Teller coupling. JOURNAL OF CHEMICAL PHYSICS, 122(20): 204317. AIP Publishing. doi:10.1063/1.1904594.
-
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(13), 6056-6063. AIP Publishing. doi:10.1063/1.1650308.
-
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034Neumann, S., Eisfeld, W., Sobolewski, A. & Domcke, W. (2004). Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6(23), 5297-5303. Royal Society of Chemistry (RSC). doi:10.1039/b407231f.
-
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030Viel, A. & Eisfeld, W. (2004). Effects of higher order Jahn-Teller coupling on the nuclear dynamics. JOURNAL OF CHEMICAL PHYSICS, 120(10), 4603-4613. AIP Publishing. doi:10.1063/1.1646371.
-
-
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048Eisfeld, 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), 4361-4370. AIP Publishing. doi:10.1063/1.1493768.
-
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044Eisfeld, W. & Francisco, J.S. (2002). Are helionitronium trications stable? PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 99(24), 15303-15307. Proceedings of the National Academy of Sciences. doi:10.1073/pnas.242490299.
-
-
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261Brook, D.J.R., Fornell, S., Stevens, J.E., Noll, B., Koch, T.H. & 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(3), 562-567. American Chemical Society (ACS). doi:10.1021/ic9903883.
-
-
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052Bertrand, G., Eisfeld, W., Nyulaszi, L., Reau, R., Regitz, M. & Szieberth, D. (2000). Diphosphetes-substituent stabilized ring systems. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (11), 2324-2327. Royal Society of Chemistry (RSC). doi:10.1039/b002003f.
-
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060Vilsmaier, E., Roth, W., Eisfeld, W., Preis, A., Bergstrasser, U., Philipp, R., Schwarzl, S., Schmadel, K. & Magnano, M. (1999). Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent. JOURNAL OF MOLECULAR STRUCTURE, 513(1-3), 117-126. Elsevier BV. doi:10.1016/S0022-2860(99)00108-8.
-
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071Eisfeld, 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), 5716-5729. American Chemical Society (ACS). doi:10.1021/jp983709p.
-
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075Eisfeld, 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), 2814-2823. American Chemical Society (ACS). doi:10.1021/jo971441c.
-
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961260Nyulaszi, L., Varnai, P., Eisfeld, W. & Regitz, M. (1997). Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: Anab initio study. Journal of Computational Chemistry, 18(5), 609-616. Wiley. doi:10.1002/(SICI)1096-987X(19970415)18:5<609::AID-JCC2>3.0.CO;2-R.
-
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961258Eisfeld, W. & Regitz, M. (1996). Energetic and Structural Aspects of the Solvation of Anions in Liquid SO . Journal of the American Chemical Society, 118(47), 11918-11926. American Chemical Society (ACS). doi:10.1021/ja961398v.
-
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259Dotzauer, M., Eisfeld, W., Vilsmaier, E., Fröhlich, K., Bergsträsser, U. & 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(24), 8526-8532. American Chemical Society (ACS). doi:10.1021/jo9602985.
-
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961256Eisfeld, W., Slany, M., Bergsträßer, U. & Regitz, M. (1994). Ring enlargement of phosphatriafulvenes with azides to 1H-2-iminophosphetes. Tetrahedron Letters, 35(10), 1527-1530. Elsevier BV. doi:10.1016/S0040-4039(00)76749-9.
-
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961257Laali, K.K., Geissler, B., Wagner, O., Hoffmann, J., Armbrust, R., Eisfeld, W. & Regitz, M. (1994). Generation of the First Persistent Phosphirenylium Cation. Journal of the American Chemical Society, 116(20), 9407-9408. American Chemical Society (ACS). doi:10.1021/ja00099a099.