65 Publikationen
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2990953Hydrogen–iodine scattering. II. Rovibronic analysis and collisional dynamicsPUB | DOI | WoS | PubMed | Europe PMC
Weike N, Eisfeld W, Dunseath KM, Viel A (2024)
The Journal of Chemical Physics 161(1): 014302. -
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2989777Compensation States Approach in the Hybrid Diabatization Scheme: Extension to Multidimensional Data and PropertiesPUB | DOI | WoS | PubMed | Europe PMC
Weike N, Fritsch F, Eisfeld W (2024)
The Journal of Physical Chemistry A 128(21): 4353–4368. -
2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atomsPUB | DOI | WoS | PubMed | Europe PMC
Weike N, Eisfeld W (2024)
The Journal of Chemical Physics 160(6): 064104. -
2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy modelPUB | DOI | WoS | PubMed | Europe PMC
Weike N, Viel A, Eisfeld W (2023)
The Journal of Chemical Physics 159(24): 244119. -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2963247Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl IodidePUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
Weike N, Chanut E, Hoppe H, Eisfeld W (2022)
The Journal of Chemical Physics 156(22): 224109. -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841
Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NOPUB | PDF | DOI | WoS | PubMed | Europe PMC
Williams DMG, Eisfeld W, Viel A (2022)
Physical Chemistry Chemical Physics. -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961209A general method for the development of diabatic spin-orbit models for multi-electron systemsPUB | DOI | WoS | PubMed | Europe PMC
Fritsch F, Weike T, Eisfeld W (2022)
Journal of Chemical Physics 156(5): 054115. -
2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential modelPUB | DOI | WoS | PubMed | Europe PMC
Viel A, Williams D, Eisfeld W (2021)
The Journal of chemical physics 154(8): 084302. -
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling ProblemsPUB | DOI | WoS | PubMed | Europe PMC
Williams D, Eisfeld W (2020)
Journal of Physical Chemistry A 124(37): 7608-7621. -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.PUB | DOI | WoS | PubMed | Europe PMC
Williams D, Viel A, Eisfeld W (2019)
The Journal of chemical physics 151(16): 164118. -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetryPUB | DOI | WoS | PubMed | Europe PMC
Weike T, Williams D, Viel A, Eisfeld W (2019)
The Journal of chemical physics 151(7): 074302. -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.PUB | DOI | WoS | PubMed | Europe PMC
Lenzen T, Eisfeld W, Manthe U (2019)
The Journal of chemical physics 150(24): 244115. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfacesPUB | DOI | WoS | PubMed | Europe PMC
Williams D, Eisfeld W (2018)
JOURNAL OF CHEMICAL PHYSICS 149(20): 204106. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectraPUB | DOI | WoS
Pieper J, Schmitt S, Hemken C, Davies E, Wullenkord J, Brockhinke A, Krüger J, Garcia GA, Nahon L, Lucassen A, Eisfeld W, et al. (2018)
Zeitschrift für Physikalische Chemie 232(2): 153–187. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3IPUB | DOI | WoS
Wittenbrink N, Eisfeld W (2018)
JOURNAL OF CHEMICAL PHYSICS 148(9): 12. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisitedPUB | DOI | WoS
Viel A, Eisfeld W (2018)
CHEMICAL PHYSICS 509: 81-90. -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) methodPUB | DOI | WoS | PubMed | Europe PMC
Wittenbrink N, Eisfeld W (2017)
JOURNAL OF CHEMICAL PHYSICS 146(14): 144110. -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W, Viel A (2017)
JOURNAL OF CHEMICAL PHYSICS 146(3): 34303. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfacesPUB | DOI | WoS | PubMed | Europe PMC
Venghaus F, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(11): 114110. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043Development of multi-mode diabatic spin-orbit models at arbitrary orderPUB | DOI | WoS | PubMed | Europe PMC
Weike T, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(10): 104108. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatzPUB | DOI | WoS | PubMed | Europe PMC
Wittenbrink N, Venghaus F, Williams D, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 145(18): 184108. -
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W, Vieuxmaire O, Viel A (2014)
The Journal of Chemical Physics 140(22): 224109. -
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachmentPUB | DOI | WoS | PubMed | Europe PMC
Westermann T, Eisfeld W, Manthe U (2013)
The Journal of Chemical Physics 139(1): 14309. -
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic RepresentationPUB | DOI | WoS | PubMed | Europe PMC
Wittenbrink N, Ndome H, Eisfeld W (2013)
The Journal Of Physical Chemistry A 117(32): 7408-7420. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representationPUB | DOI | WoS | PubMed | Europe PMC
Ndome H, Welsch R, Eisfeld W (2012)
The Journal of Chemical Physics 136(3): 34103. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representationPUB | DOI | WoS | PubMed | Europe PMC
Ndome H, Eisfeld W (2012)
The Journal of Chemical Physics 137(6): 64101. -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961265Erratum: “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)]PUB | DOI | WoS
Eisfeld W (2011)
The Journal of Chemical Physics 134(12): 129903. -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W (2011)
The Journal of Chemical Physics 134(5): 54303. -
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radicalPUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W, Francisco JS (2009)
JOURNAL OF CHEMICAL PHYSICS 131(13): 134313. -
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575Atmospheric Oxidation Mechanism of Hydroxymethyl HydroperoxidePUB | DOI | WoS | PubMed | Europe PMC
Francisco JS, Eisfeld W (2009)
JOURNAL OF PHYSICAL CHEMISTRY A 113(26): 7593-7600. -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ionsPUB | DOI | WoS | PubMed | Europe PMC
Stoll I, Eberhard J, Brodbeck R, Eisfeld W, Mattay J (2008)
Chemistry. A European Journal 14(4): 1155-1163. -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657Excited states and photodissociation of hydroxymethyl hydroperoxidePUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W, Francisco JS (2008)
JOURNAL OF CHEMICAL PHYSICS 128(17): 174304. -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3PUB | DOI | WoS
Faraji S, Koeppel H, Eisfeld W, Mahapatra S (2008)
CHEMICAL PHYSICS 347(1-3): 110-119. -
2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3PUB | WoS
Eisfeld W (2008)
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235: 74-PHYS. -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinatesPUB | DOI | WoS
Viel A, Eisfeld W, Evenhuis CR, Manthe U (2008)
Chemical Physics 347(1-3): 331-339. -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazolePUB | DOI | WoS | PubMed | Europe PMC
Schmidt A, Habeck T, Snovydovych B, Eisfeld W (2007)
ORGANIC LETTERS 9(18): 3515-3518. -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069Slow electron velocity-map imaging spectroscopy of the 1-propynyl radicalPUB | DOI | WoS | PubMed | Europe PMC
Zhou J, Garand E, Eisfeld W, Neumark DM (2007)
JOURNAL OF CHEMICAL PHYSICS 127(3): 034304. -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)PUB | DOI | WoS
Mahapatra S, Eisfeld W, Koeppel H (2007)
CHEMICAL PHYSICS LETTERS 441(1-3): 7-15. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338999Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster modelPUB | DOI | WoS | PubMed | Europe PMC
Neumann S, Eisfeld W, Sobolewski AL, Domcke W (2006)
JOURNAL OF PHYSICAL CHEMISTRY A 110(17): 5613-5619. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W (2006)
JOURNAL OF PHYSICAL CHEMISTRY A 110(11): 3903-3910. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): Verification of the (2)A(1) <- B-2(2) assignmentPUB | DOI | WoS | PubMed | Europe PMC
Teslja A, Dagdigian PJ, Banck M, Eisfeld W (2006)
JOURNAL OF PHYSICAL CHEMISTRY A 110(25): 7826-7834. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cationPUB | DOI | WoS | PubMed | Europe PMC
Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)
Journal of Chemical Physics 124(21): 214306. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betaines of indazole starting from analogues of the alkaloid-betaine nigellicinePUB | DOI | WoS
Schmidt A, Merkel L, Eisfeld W (2005)
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2005(10): 2124-2130. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF(5)CF(3)PUB | DOI | WoS | PubMed | Europe PMC
Turki M, Eisfeld W (2005)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(8): 1700-1707. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W (2005)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(5): 832-839. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicalsPUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W (2005)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(23): 3924-3932. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198Higher order (A+E)circle times e pseudo-Jahn-Teller couplingPUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W, Viel A (2005)
JOURNAL OF CHEMICAL PHYSICS 122(20): 204317. -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W (2004)
JOURNAL OF CHEMICAL PHYSICS 120(13): 6056-6063. -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339034Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster modelPUB | DOI | WoS
Neumann S, Eisfeld W, Sobolewski A, Domcke W (2004)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 6(23): 5297-5303. -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339030Effects of higher order Jahn-Teller coupling on the nuclear dynamicsPUB | DOI | WoS | PubMed | Europe PMC
Viel A, Eisfeld W (2004)
JOURNAL OF CHEMICAL PHYSICS 120(10): 4603-4613. -
2003 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339040Theoretical study of the potential stability of the peroxo nitrate radicalPUB | DOI | WoS
Eisfeld W, Morokuma K (2003)
JOURNAL OF CHEMICAL PHYSICS 119(9): 4682-4688. -
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339048Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. I. Electronic spectrumPUB | DOI | WoS
Eisfeld W, Morokuma K (2002)
Journal of Chemical Physics 117(9): 4361-4370. -
2002 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339044Are helionitronium trications stable?PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld W, Francisco JS (2002)
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 99(24): 15303-15307. -
2001 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961263Investigation of the vertical and adiabatic excitation spectrum of NO3PUB | DOI | WoS
Eisfeld W, Morokuma K (2001)
The Journal of Chemical Physics 114(21): 9430-9440. -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961261Coordination 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)PUB | DOI | WoS | PubMed | Europe PMC
Brook DJR, Fornell S, Stevens JE, Noll B, Koch TH, Eisfeld W (2000)
Inorganic Chemistry 39(3): 562-567. -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961262A detailed study on the symmetry breaking and its effect on the potential surface of NO3PUB | DOI | WoS
Eisfeld W, Morokuma K (2000)
The Journal of Chemical Physics 113(14): 5587-5597. -
2000 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339052Diphosphetes-substituent stabilized ring systemsPUB | DOI | WoS
Bertrand G, Eisfeld W, Nyulaszi L, Reau R, Regitz M, Szieberth D (2000)
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 (11): 2324-2327. -
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339060Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituentPUB | DOI | WoS
Vilsmaier E, Roth W, Eisfeld W, Preis A, Bergstrasser U, Philipp R, Schwarzl S, Schmadel K, Magnano M (1999)
JOURNAL OF MOLECULAR STRUCTURE 513(1-3): 117-126. -
1999 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339071Study on the correlation and prediction of octanol water partition coefficients by quantum chemical calculationsPUB | DOI | WoS
Eisfeld W, Maurer G (1999)
JOURNAL OF PHYSICAL CHEMISTRY B 103(27): 5716-5729. -
1998 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339075Ab initio theoretical investigation of the formation of phosphirenylium ions from 1-halo-1H-phosphirenesPUB | DOI | WoS
Eisfeld W, Regitz M (1998)
JOURNAL OF ORGANIC CHEMISTRY 63(9): 2814-2823. -
1997 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961260Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: Anab initio studyPUB | DOI | WoS
Nyulaszi L, Varnai P, Eisfeld W, Regitz M (1997)
Journal of Computational Chemistry 18(5): 609-616. -
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961258Energetic and Structural Aspects of the Solvation of Anions in Liquid SOPUB | DOI | WoS
Eisfeld W, Regitz M (1996)
Journal of the American Chemical Society 118(47): 11918-11926. -
1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259A Strained Aminoazoniatricyclene Species: Result of an Intramolecular Stabilization of a Cyclopropaniminium Ion by an Amino MoietyPUB | DOI | WoS
Dotzauer M, Eisfeld W, Vilsmaier E, Fröhlich K, Bergsträsser U, Tetzlaff C (1996)
The Journal of Organic Chemistry 61(24): 8526-8532. -
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961256Ring enlargement of phosphatriafulvenes with azides to 1H-2-iminophosphetesPUB | DOI | WoS
Eisfeld W, Slany M, Bergsträßer U, Regitz M (1994)
Tetrahedron Letters 35(10): 1527-1530. -
1994 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961257Generation of the First Persistent Phosphirenylium CationPUB | DOI | WoS
Laali KK, Geissler B, Wagner O, Hoffmann J, Armbrust R, Eisfeld W, Regitz M (1994)
Journal of the American Chemical Society 116(20): 9407-9408.