63 Publikationen
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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)PUB | DOI | WoS | PubMed | Europe PMC
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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)PUB | DOI | WoS | PubMed | Europe PMC
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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 PhysicsPUB | 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. (2022): Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide The Journal of Chemical PhysicsPUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
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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):054115PUB | DOI | WoS | PubMed | Europe PMC
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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):084302PUB | DOI | WoS | PubMed | Europe PMC
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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.PUB | DOI | WoS | PubMed | Europe PMC
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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):164118PUB | DOI | WoS | PubMed | Europe PMC
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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):074302PUB | DOI | WoS | PubMed | Europe PMC
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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):244115PUB | DOI | WoS | PubMed | Europe PMC
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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):204106PUB | 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.; 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.PUB | DOI | WoS
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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):12PUB | DOI | WoS
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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):144110PUB | DOI | WoS | PubMed | Europe PMC
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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):34303PUB | DOI | WoS | PubMed | Europe PMC
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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):114110PUB | DOI | WoS | PubMed | Europe PMC
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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):104108PUB | DOI | WoS | PubMed | Europe PMC
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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):184108PUB | DOI | WoS | PubMed | Europe PMC
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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):224109PUB | DOI | WoS | PubMed | Europe PMC
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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):14309PUB | DOI | WoS | PubMed | Europe PMC
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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.PUB | DOI | WoS | PubMed | Europe PMC
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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):34103PUB | DOI | WoS | PubMed | Europe PMC
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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):64101PUB | 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:(12):129903PUB | 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:(5):54303PUB | DOI | WoS | PubMed | Europe PMC
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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.PUB | DOI | WoS | PubMed | Europe PMC
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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.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. (2008): A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions Chemistry. A European Journal,14:(4): 1155-1163.PUB | DOI | WoS | PubMed | Europe PMC
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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.PUB | DOI | WoS | PubMed | Europe PMC
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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.PUB | DOI | WoS
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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.PUB | DOI | WoS | PubMed | Europe PMC
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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.PUB | DOI | WoS | PubMed | Europe PMC
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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.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:(11): 3903-3910.PUB | DOI | WoS | PubMed | Europe PMC
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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.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. (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):214306PUB | DOI | WoS | PubMed | Europe PMC
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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.PUB | DOI | WoS
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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.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:(5): 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:(23): 3924-3932.PUB | DOI | WoS | PubMed | Europe PMC
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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):204317PUB | 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:(13): 6056-6063.PUB | DOI | WoS | PubMed | Europe PMC
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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.PUB | DOI | WoS
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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.PUB | DOI | WoS | PubMed | Europe PMC
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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.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.; 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.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.; Magnano, M. (1999): Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent JOURNAL OF MOLECULAR STRUCTURE,513:(1-3): 117-126.PUB | DOI | WoS
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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.PUB | DOI | WoS
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