Fakultät für Chemie - Prof. Dr. Wolfgang Eisfeld
 
 
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Universität Bielefeld > Fakultät für Chemie > Theoretische Chemie > Prof. Dr. Wolfgang Eisfeld

Dr. Wolfgang Eisfeld - Publication List


50.)
Julia Pieper, Steffen Schmitt, Christian Hemken, Emma Davies, Julia Wullenkord, Andreas Brockhinke, Julia Krüger, Gustavo A. Garcia, Laurent Nahon, Arnas Lucassen, Wolfgang Eisfeld and Katharina Kohse-Höinghaus
Isomer Identification in Flames with Double-Imaging Photoelectron/Photoion Coincidence Spectroscopy (i2PEPICO) using Measured and Calculated Reference Photoelectron Spectra
Z. Phys. Chem., 2017, doi:10.1515/zpch-2017-1009.
49.)
N. Wittenbrink and W. Eisfeld
An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method
J. Chem. Phys., 2017, 146, 144110.
PDF  Supplemental Material
48.)
W. Eisfeld and A. Viel
Vibronic eigenstates and the geometric phase effect in the 2E'' state of NO3
J. Chem. Phys., 2017, 146, 034303.
PDF  Supplemental Material
47.)
N. Wittenbrink, F. Venghaus, D. Williams and W. Eisfeld
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz
J. Chem. Phys., 2016, 145, 184108.
46.)
F. Venghaus and W. Eisfeld
Block-diagonalization as tool for the robust diabatization of high-dimensional potential energy surfaces
J. Chem. Phys., 2016, 144, 114110.
45.)
T. Weike and W. Eisfeld
Development of multi-mode diabatic spin-orbit models at arbitrary order
J. Chem. Phys., 2016, 144, 104108.
44.)
W. Eisfeld, O. Vieuxmaire, and A. Viel
Full-dimensional diabatic potential energy surfaces including dissociation. The 2E" state of NO3
J. Chem. Phys., 2014, 140, 224109.
43.)
T. Westermann, W. Eisfeld, and U. Manthe
Coupled potential energy surface for the F(2P) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 · F- photodetachment
J. Chem. Phys., 2013, 139, 014309.
42.)
N. Wittenbrink, H. Ndome, and W. Eisfeld
Towards Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation
J. Phys. Chem. A, 2013, 117, 7408-7420.
41.)
H. Ndome and W. Eisfeld
Spin-orbit coupled potential energy surfaces and properties using Effective Relativistic Coupling by Asymptotic Representation
J. Chem. Phys., 2012, 137, 064101.
40.)
H. Ndome, R. Welsch, and W. Eisfeld
A New Method to Generate Spin-Orbit Coupled Potential Energy Surfaces: Effective Relativistic Coupling by Asymptotic Representation (ERCAR)
J. Chem. Phys., 2012, 136, 034103.
39.)
W. Eisfeld
Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-
J. Chem. Phys., 2011, 134, 054303 and J. Chem. Phys., 2011, 134, 129903.
38.)
W. Eisfeld and J. S. Francisco
Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical
J. Chem. Phys., 2009, 131, 134313.
37.)
J. S. Francisco and W. Eisfeld
Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide
J. Phys. Chem. A, 2009, 113, 7593-7600.
36.)
W. Eisfeld and J. S. Francisco
Excited states and photodissociation of hydroxymethyl hydroperoxide
J. Chem. Phys., 2008, 128, 174304.
35.)
S. Faraji, H. Köppel, W. Eisfeld, and S. Mahapatra
Towards a higher order description of Jahn-Teller coupling effects in molecular spectroscopy: the à 2E'' state of NO3
Chem. Phys., 2008, 347, 110-119.
34.)
A. Viel, W. Eisfeld, C. R. Evenhuis, and U. Manthe
Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates
Chem. Phys., 2008, 347, 331-339.
33.)
I. Stoll, J. Eberhard, R. Brodbeck, W. Eisfeld, and J. Mattay
A New Fluorescent Calix Crown Ether. Synthesis and Complex Formation with Alkali Metal Ions
Chem. Eur. J., 2008, 14, 1155-63.
32.)
A. Schmidt, T. Habeck, B. Snovydovych and W. Eisfeld
Addition Reactions and Redox Esterifications of Carbonyl Compounds by N-Heterocyclic Carbenes of Indazole
Org. Lett., 2007, 9, 3515-18.
31.)
J. Zhou, E. Garand, W. Eisfeld, and D. M. Neumark
Slow Electron Velocity-map Imaging Spectroscopy of the 1-Propynyl Radical
J. Chem. Phys., 2007, 127, 034304.
30.)
S. Mahapatra, W. Eisfeld, and H. Köppel
Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of the nitrate anion (NO3-)
Chem. Phys. Lett., 2007, 441, 7-15.
29.) A. Teslja, P. J. Dagdigian, M. Banck, and W. Eisfeld
Experimental and Theoretical Study of the Electronic Spectrum of the Methylene Amidogene Radical (H2CN): Verification of the 2A12B2 Assignment
J. Phys. Chem. A, 2006, 110, 7826-34.
28.) A. Viel, W. Eisfeld, S. Neumann, W. Domcke, and U. Manthe
Photoionization-induced dynamics of the ammonia cation: ab initio potential-energy surfaces and time-dependent wave-packet calculations
J. Chem. Phys., 2006, 124, 214306.
27.) S. Neumann, W. Eisfeld, A. Sobolewski and W. Domcke
Resonance Raman spectrum of the solvated electron in methanol: simulation within a cluster model
J. Phys. Chem. A, 2006, 110, 5613-19.
26.) W. Eisfeld
Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)
J. Phys. Chem. A, 2006, 110, 3903-10.
25.) W. Eisfeld
Ab initio calculation of vertical electronic absorption spectra and ionization potentials of C3H3 radicals
Phys. Chem. Chem. Phys., 2005, 7, 3924-32.
24.) M. Turki and W. Eisfeld
Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF5CF3
Phys. Chem. Chem. Phys., 2005, 7, 1700-07.
23.) W. Eisfeld and A. Viel
Higher order (A+E) ⊗ e pseudo Jahn-Teller coupling
J. Chem. Phys., 2005, 122, 204317.
22.) A. Schmidt, L. Merkel, and W. Eisfeld
Nucleophilic carbenes and pseudo-cross-conjugated mesomeric betains of indazole starting from analogues of the alkaloid-betaine Nigellicine
Eur. J. Org. Chem., 2005, 2124-2130.
21.) W. Eisfeld
Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)
Phys. Chem. Chem. Phys., 2005, 7, 832-839.
20.) S. Neumann, W. Eisfeld, A. Sobolewski, and W. Domcke
Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated hydronium cluster model
Phys. Chem. Chem. Phys., 2004, 6, 5297-5303.
19.) W. Eisfeld
Theoretical investigation of ground and excited states of methylene amidogene (H2CN)
J. Chem. Phys. 2004, 120, 6056-63.
18.) A. Viel and W. Eisfeld
Effect of higher order Jahn-Teller coupling on the non-adiabatic population dynamics
J. Chem. Phys., 2004, 120, 4603-13.
17.) W. Eisfeld and K. Morokuma
Theoretical study of the potential stability of the peroxo nitrate radical (ONOO)
J. Chem. Phys., 2003, 119, 4682-88.
16.) W. Eisfeld and J. S. Francisco
Are helionitronium trications stable?
Proc. Nat. Acad. Sci. USA, 2002, 99, 15303-307.
15.) W. Eisfeld and K. Morokuma
Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. Part I: Electronic spectrum
J. Chem. Phys., 2002, 117, 4361-70.
14.) W. Eisfeld and K. Morokuma
Ab initio investigation of the vertical and adiabatic excitation spectrum of NO3
J. Chem. Phys., 2001, 114, 9430-40.
13.) G. Bertrand, W. Eisfeld, L. Nyulászi, R. Reau, M. Regitz, and D. Szieberth
Diphosphetes - substituent stabilized ring systems
J. Chem. Soc., Perkin Trans. 2, 2000, 2324-27.
12.) W. Eisfeld and K. Morokuma
A detailed study on the symmetry breaking and its effect on the potential surface of NO3
J. Chem. Phys., 2000, 113, 5587-97.
11.) D. J. R. Brook, S. Fornell, J. E. Stevens, B. Noll, T. H. Koch, and W. Eisfeld
Coordination chemistry of verdazyl radicals...
Inorg. Chem. 2000, 39, 562-67.
10.) W. Eisfeld and G. Maurer
A study on the correlation and prediction of octanol/water partition coefficients by quantum chemical calculations
J. Phys. Chem. B, 1999, 103, 5716-29.
9.) E. Vilsmaier, W. Roth, W. Eisfeld, A. Preis, U. Bergstäßer, R. Philipp, S. Schwarzl, K. Schmadel, and M. Magnano
Morpholino-azahomotricyclanimines -- morpholine derivatives with bulky cage-type substituent
J. Mol. Struct., 1999, 513, 117-126.
8.) W. Eisfeld and M. Regitz
Ab initio theoretical investigation of the formation of phosphirenylium ions from halophosphirenes
J. Org. Chem., 1998, 63, 2814-23.
7.) L. Nyulászi, P. Várnai, W. Eisfeld, and M. Regitz
Regioselectivity in the cycloaddition reaction between phosphaacetylene and diazomethane: An ab initio study
J. Comput. Chem., 1997, 18, 609-616.
6.) W. Eisfeld and M. Regitz
Energetic and structural aspects of the solvation of anions in liquid SO2
J. Am. Chem. Soc., 1996, 118, 11918-926.
5.) M. Dotzauer, W. Eisfeld, E. Vilsmaier, K. Fröhlich, U. Bergsträßer, and C. Tetzlaff
A strained aminoazoniatricyclene species: Result of an intramolecular stabilization of a cyclopropaniminium ion by an amino moiety
J. Org. Chem., 1996, 61, 8526-32.
4.) W. Eisfeld, E. Fuchs, and M. Regitz:
(2,3-Di- tert.-butylcyclopropen-1-ylidene)-mesitylphosphane, (2,3-Di- tert.-butylcyclopropen-1-ylidene)-(trimethylsilyl)-phosphane, and (2,3-Di- tert.-butylcyclopropen-1-ylidene)-pivaloylphosphane
Brauer Handbook, 2nd edn., Thieme, Stuttgart, 1996, 3, 44-47.
3.) M. van der Sluis, F. Bickelhaupt, N. Veldman, H. Kooijman, A. L. Spek, W. Eisfeld, and M. Regitz
Synthesis and characterization of β-phosphaenones - An investigation on the conjugative properties of the P=C bond
Chem. Ber., 1995, 128, 465-76.
2.) K. K. Laali, B. Geißler, O. Wagner, J. Hoffmann, R. Armbrust, W. Eisfeld, and M. Regitz
Generation of the first persistent phosphirenylium cation
J. Am. Chem. Soc., 1994, 116, 9407-08.
1.) W. Eisfeld, M. Slany, U. Bergsträßer, and M. Regitz
Ring enlargement of phosphatriafulvenes with azides to 1 H-2-iminophosphetes
Tetrahedron Lett., 1994, 35, 1527-30.