63 Publikationen
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947Weike, Nicole, and Eisfeld, Wolfgang. 2024. “The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms”. The Journal of Chemical Physics 160 (6).
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2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563Weike, Nicole, Viel, Alexandra, and Eisfeld, Wolfgang. 2023. “Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model”. The Journal of Chemical Physics 159 (24).
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841Williams, David M. G., Eisfeld, Wolfgang, and Viel, Alexandra. 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.
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2022 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2963247Weike, Nicole, Chanut, Emma, Hoppe, Hannes, and Eisfeld, Wolfgang. 2022. “Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide”. The Journal of Chemical Physics.
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2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961209Fritsch, Fabian, Weike, Thomas, and Eisfeld, Wolfgang. 2022. “A general method for the development of diabatic spin-orbit models for multi-electron systems”. Journal of Chemical Physics 156 (5): 054115.
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2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464Viel, Alexandra, Williams, David, and Eisfeld, Wolfgang. 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.
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2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755Williams, David, and Eisfeld, Wolfgang. 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.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038Williams, David, Viel, Alexandra, and Eisfeld, Wolfgang. 2019. “Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.”. The Journal of chemical physics 151 (16): 164118.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244Weike, Thomas, Williams, David, Viel, Alexandra, and Eisfeld, Wolfgang. 2019. “Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry”. The Journal of chemical physics 151 (7): 074302.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491Lenzen, Tim, Eisfeld, Wolfgang, and Manthe, Uwe. 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.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761Williams, David, and Eisfeld, Wolfgang. 2018. “Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 149 (20): 204106.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286Pieper, Julia, Schmitt, Steffen, Hemken, Christian, Davies, Emma, Wullenkord, Julia, Brockhinke, Andreas, Krüger, Julia, 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 (2): 153–187.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057Wittenbrink, Nils, and Eisfeld, Wolfgang. 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.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006Wittenbrink, Nils, and Eisfeld, Wolfgang. 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.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375Eisfeld, Wolfgang, and Viel, Alexandra. 2017. “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”. JOURNAL OF CHEMICAL PHYSICS 146 (3): 34303.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041Venghaus, Florian, and Eisfeld, Wolfgang. 2016. “Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 144 (11): 114110.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043Weike, Thomas, and Eisfeld, Wolfgang. 2016. “Development of multi-mode diabatic spin-orbit models at arbitrary order”. JOURNAL OF CHEMICAL PHYSICS 144 (10): 104108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730Wittenbrink, Nils, Venghaus, Florian, Williams, David, and Eisfeld, Wolfgang. 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.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592Eisfeld, Wolfgang, Vieuxmaire, Olivier, and Viel, Alexandra. 2014. “Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3”. The Journal of Chemical Physics 140 (22): 224109.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286Westermann, Till, Eisfeld, Wolfgang, and Manthe, Uwe. 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.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066Wittenbrink, Nils, Ndome, Hameth, and Eisfeld, Wolfgang. 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.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368Ndome, Hameth, Welsch, Ralph, and Eisfeld, Wolfgang. 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.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261Ndome, Hameth, and Eisfeld, Wolfgang. 2012. “Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation”. The Journal of Chemical Physics 137 (6): 64101.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961265Eisfeld, Wolfgang. 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.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465Eisfeld, Wolfgang. 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.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254Eisfeld, Wolfgang, and Francisco, Joseph S. 2009. “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”. JOURNAL OF CHEMICAL PHYSICS 131 (13): 134313.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575Francisco, Joseph S., and Eisfeld, Wolfgang. 2009. “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”. JOURNAL OF PHYSICAL CHEMISTRY A 113 (26): 7593-7600.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817Stoll, Ion, Eberhard, Jens, Brodbeck, Ralf, Eisfeld, Wolfgang, and Mattay, Jochen. 2008. “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”. Chemistry. A European Journal 14 (4): 1155-1163.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657Eisfeld, Wolfgang, and Francisco, Joseph S. 2008. “Excited states and photodissociation of hydroxymethyl hydroperoxide”. JOURNAL OF CHEMICAL PHYSICS 128 (17): 174304.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414Faraji, Shirin, Koeppel, Horst, Eisfeld, Wolfgang, and Mahapatra, Susanta. 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.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010Viel, Alexandra, Eisfeld, Wolfgang, Evenhuis, Christian R., and Manthe, Uwe. 2008. “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”. Chemical Physics 347 (1-3): 331-339.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757Schmidt, Andreas, Habeck, Tobias, Snovydovych, Bohdan, and Eisfeld, Wolfgang. 2007. “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”. ORGANIC LETTERS 9 (18): 3515-3518.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069Zhou, Jia, Garand, Etienne, Eisfeld, Wolfgang, and Neumark, Daniel M. 2007. “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”. JOURNAL OF CHEMICAL PHYSICS 127 (3): 034304.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999Neumann, S, Eisfeld, Wolfgang, Sobolewski, AL, and 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.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005Eisfeld, Wolfgang. 2006. “Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)”. JOURNAL OF PHYSICAL CHEMISTRY A 110 (11): 3903-3910.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986Teslja, A, Dagdigian, PJ, Banck, M, and Eisfeld, Wolfgang. 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.
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2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061Viel, Alexandra, Eisfeld, Wolfgang, Neumann, Stefanie, Domcke, Wolfgang, and Manthe, Uwe. 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.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012Schmidt, A, Merkel, L, and Eisfeld, Wolfgang. 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.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017Turki, M, and Eisfeld, Wolfgang. 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.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024Eisfeld, Wolfgang. 2005. “Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (5): 832-839.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211Eisfeld, Wolfgang. 2005. “Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7 (23): 3924-3932.
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2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198Eisfeld, Wolfgang, and Viel, A. 2005. “Higher order (A+E)circle times e pseudo-Jahn-Teller coupling”. JOURNAL OF CHEMICAL PHYSICS 122 (20): 204317.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027Eisfeld, Wolfgang. 2004. “Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)”. JOURNAL OF CHEMICAL PHYSICS 120 (13): 6056-6063.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034Neumann, S, Eisfeld, Wolfgang, 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 (23): 5297-5303.
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2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030Viel, A, and Eisfeld, Wolfgang. 2004. “Effects of higher order Jahn-Teller coupling on the nuclear dynamics”. JOURNAL OF CHEMICAL PHYSICS 120 (10): 4603-4613.
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2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044Eisfeld, Wolfgang, and Francisco, JS. 2002. “Are helionitronium trications stable?”. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99 (24): 15303-15307.
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2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261Brook, David J. R., Fornell, Spring, Stevens, Jonathan E., Noll, Bruce, Koch, Tad H., and Eisfeld, Wolfgang. 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.
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1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060Vilsmaier, E, Roth, W, Eisfeld, Wolfgang, 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 (1-3): 117-126.
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1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961260Nyulaszi, Laszlo, Varnai, Peter, Eisfeld, Wolfgang, and Regitz, Manfred. 1997. “Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: Anab initio study”. Journal of Computational Chemistry 18 (5): 609-616.
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259Dotzauer, Matthias, Eisfeld, Wolfgang, Vilsmaier, Elmar, Fröhlich, Karin, Bergsträsser, Uwe, and Tetzlaff, Claus. 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.
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1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961257Laali, Kenneth K., Geissler, Bernhard, Wagner, Oliver, Hoffmann, Juergen, Armbrust, Ralph, Eisfeld, Wolfgang, and Regitz, Manfred. 1994. “Generation of the First Persistent Phosphirenylium Cation”. Journal of the American Chemical Society 116 (20): 9407-9408.