63 Publikationen
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2024 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2986947Weike N, Eisfeld W (2024)PUB | DOI | WoS | PubMed | Europe PMC
The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms.
The Journal of Chemical Physics 160(6). -
2023 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2985563Weike N, Viel A, Eisfeld W (2023)PUB | DOI | WoS | PubMed | Europe PMC
Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model.
The Journal of Chemical Physics 159(24). -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2964841Williams DMG, Eisfeld W, Viel A (2022)PUB | PDF | DOI | WoS | PubMed | Europe PMC
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. -
2022 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2963247Weike N, Chanut E, Hoppe H, Eisfeld W (2022)PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
Development of a Fully Coupled Diabatic Spin-Orbit Model for the Photodissociation of Phenyl Iodide.
The Journal of Chemical Physics. -
2022 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961209Fritsch F, Weike T, Eisfeld W (2022)PUB | DOI | WoS | PubMed | Europe PMC
A general method for the development of diabatic spin-orbit models for multi-electron systems.
Journal of Chemical Physics 156(5): 054115. -
2021 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2952464Viel A, Williams D, Eisfeld W (2021)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755Williams D, Eisfeld W (2020)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2939038Williams D, Viel A, Eisfeld W (2019)PUB | DOI | WoS | PubMed | Europe PMC
Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.
The Journal of chemical physics 151(16): 164118. -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2937244Weike T, Williams D, Viel A, Eisfeld W (2019)PUB | DOI | WoS | PubMed | Europe PMC
Quantum dynamics and geometric phase in Ee Jahn-Teller systems with general Cnv symmetry.
The Journal of chemical physics 151(7): 074302. -
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491Lenzen T, Eisfeld W, Manthe U (2019)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2932761Williams D, Eisfeld W (2018)PUB | DOI | WoS | PubMed | Europe PMC
Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces.
JOURNAL OF CHEMICAL PHYSICS 149(20): 204106. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286Pieper J, Schmitt S, Hemken C, Davies E, Wullenkord J, Brockhinke A, Krüger J, Garcia GA, Nahon L, Lucassen A, Eisfeld W, Kohse-Höinghaus K (2018)PUB | DOI | WoS
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. -
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057Wittenbrink N, Eisfeld W (2018)PUB | DOI | WoS
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 N, Eisfeld W (2017)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375Eisfeld W, Viel A (2017)PUB | DOI | WoS | PubMed | Europe PMC
Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3.
JOURNAL OF CHEMICAL PHYSICS 146(3): 34303. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041Venghaus F, Eisfeld W (2016)PUB | DOI | WoS | PubMed | Europe PMC
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces.
JOURNAL OF CHEMICAL PHYSICS 144(11): 114110. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043Weike T, Eisfeld W (2016)PUB | DOI | WoS | PubMed | Europe PMC
Development of multi-mode diabatic spin-orbit models at arbitrary order.
JOURNAL OF CHEMICAL PHYSICS 144(10): 104108. -
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730Wittenbrink N, Venghaus F, Williams D, Eisfeld W (2016)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592Eisfeld W, Vieuxmaire O, Viel A (2014)PUB | DOI | WoS | PubMed | Europe PMC
Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3.
The Journal of Chemical Physics 140(22): 224109. -
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286Westermann T, Eisfeld W, Manthe U (2013)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066Wittenbrink N, Ndome H, Eisfeld W (2013)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2474368Ndome H, Welsch R, Eisfeld W (2012)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261Ndome H, Eisfeld W (2012)PUB | DOI | WoS | PubMed | Europe PMC
Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation.
The Journal of Chemical Physics 137(6): 64101. -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961265Eisfeld W (2011)PUB | DOI | WoS
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. -
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465Eisfeld W (2011)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254Eisfeld W, Francisco JS (2009)PUB | DOI | WoS | PubMed | Europe PMC
Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical.
JOURNAL OF CHEMICAL PHYSICS 131(13): 134313. -
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575Francisco JS, Eisfeld W (2009)PUB | DOI | WoS | PubMed | Europe PMC
Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide.
JOURNAL OF PHYSICAL CHEMISTRY A 113(26): 7593-7600. -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817Stoll I, Eberhard J, Brodbeck R, Eisfeld W, Mattay J (2008)PUB | DOI | WoS | PubMed | Europe PMC
A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions.
Chemistry. A European Journal 14(4): 1155-1163. -
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657Eisfeld W, Francisco JS (2008)PUB | DOI | WoS | PubMed | Europe PMC
Excited states and photodissociation of hydroxymethyl hydroperoxide.
JOURNAL OF CHEMICAL PHYSICS 128(17): 174304. -
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757Schmidt A, Habeck T, Snovydovych B, Eisfeld W (2007)PUB | DOI | WoS | PubMed | Europe PMC
Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole.
ORGANIC LETTERS 9(18): 3515-3518. -
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069Zhou J, Garand E, Eisfeld W, Neumark DM (2007)PUB | DOI | WoS | PubMed | Europe PMC
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 W, Sobolewski AL, Domcke W (2006)PUB | DOI | WoS | PubMed | Europe PMC
Resonance Raman spectrum of the solvated electron in methanol: Simulation within a cluster model.
JOURNAL OF PHYSICAL CHEMISTRY A 110(17): 5613-5619. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339005Eisfeld W (2006)PUB | DOI | WoS | PubMed | Europe PMC
Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH).
JOURNAL OF PHYSICAL CHEMISTRY A 110(11): 3903-3910. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2338986Teslja A, Dagdigian PJ, Banck M, Eisfeld W (2006)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2006 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897061Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339012Schmidt A, Merkel L, Eisfeld W (2005)PUB | DOI | WoS
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. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339017Turki M, Eisfeld W (2005)PUB | DOI | WoS | PubMed | Europe PMC
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. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339024Eisfeld W (2005)PUB | DOI | WoS | PubMed | Europe PMC
Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(5): 832-839. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339211Eisfeld W (2005)PUB | DOI | WoS | PubMed | Europe PMC
Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 7(23): 3924-3932. -
2005 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339198Eisfeld W, Viel A (2005)PUB | DOI | WoS | PubMed | Europe PMC
Higher order (A+E)circle times e pseudo-Jahn-Teller coupling.
JOURNAL OF CHEMICAL PHYSICS 122(20): 204317. -
2004 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2339027Eisfeld W (2004)PUB | DOI | WoS | PubMed | Europe PMC
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: 2339030Viel A, Eisfeld W (2004)PUB | DOI | WoS | PubMed | Europe PMC
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 W, Francisco JS (2002)PUB | DOI | WoS | PubMed | Europe PMC
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 DJR, Fornell S, Stevens JE, Noll B, Koch TH, Eisfeld W (2000)PUB | DOI | WoS | PubMed | Europe PMC
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 W, Preis A, Bergstrasser U, Philipp R, Schwarzl S, Schmadel K, Magnano M (1999)PUB | DOI | WoS
Morpholino-azahomotricyclanimines-morpholine derivatives with a bulky cage-type substituent.
JOURNAL OF MOLECULAR STRUCTURE 513(1-3): 117-126. -
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1996 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2961259Dotzauer M, Eisfeld W, Vilsmaier E, Fröhlich K, Bergsträsser U, Tetzlaff C (1996)PUB | DOI | WoS
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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