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Selected References
from the Theoretical Chemistry Group at the University of Heidelberg
This documents contains all references with the following properties:
Author: "schirmer",
Title: (any),
Journal: (any),
Year: "2000|2001|2002|2003|2004|2005|2006|2007|2008|2009|2010".
- J. Schirmer
Phys. Rev. A 82 (2010), 052510
Modifying the variational principle in the action−integral−functional derivation of time−dependent density−functional theory
- V. Feyer, O. Plekan, R. Richter, M. Coreno, M. de Simone, K. C. Prince, A. B. Trofimov, I. L. Zaytseva and J. Schirmer
J. Phys. Chem. A 114 (2010), 10270
Tautomerism in cytosine and uracil: A theoretical and experimental X−ray absorption and resonant Auger study
- I. L. Zaytseva, A. B. Trofimov, J. Schirmer, O. Plekan, V. Feyer, R. Richter, M. Coreno and K. C. Prince
J. Phys. Chem. A 113 (2009), 15142
Theoretical and experimental study of valence−shell ionization spectra of guanine
- J. Schirmer and F. Mertins
Theor. Chem. Acc. 125 (2009), 145
Review of biorthogonal coupled cluster representations for electronic excitation
- O. Plekan, V. Feyer, R. Richter, M. Coreno, G. Vall−Illosera, K. C. Prince, A. B. Trofimov nd I. L. Zaytseva, T. E. Moskovskaya, E. V. Gromov and J. Schirmer
J. Phys. Chem. A 113 (2009), 9376
An experimental and theoretical core−level study of tautomerism in guanine
- V. Feyer, O. Plekan, R. Richter, M. Coreno, G. Vall−Illosera, K. C. Prince, A. B. Trofimov, I. L. Zaytseva, T. E. Moskovskaya, E. V. Gromov and J. Schirmer
J. Phys. Chem. A 113 (2009), 5736
Tautomerism in Cytosin and Uracil: An experimental and theoretical core level spectroscopic study
- I. Baldea, L. S. Cederbaum and J. Schirmer
Eur. Phys. J. B 69 (2009), 251
Intriguing electron correlation effects in the photoionization of metallic quantum−dot nanorings
- J. Schirmer and A. Dreuw
Phys. Rev. A 78 (2008), 056502 1−4
Reply to "Comment on 'Critique of the foundations of time−dependent density−functional theory'"
- O. Plekan, V. Feyer, R. Richter, M. Coreno, M. de Simone, K. C. Prince, A. B. Trofimov, E. V. Gromov, I. L. Zaytseva and J. Schirmer
Chem. Phys. 347 (2008), 360−375
A theoretical and experimental study of the near edge X−ray absorption fine structure (NEXAFS) and X−ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine
- D. M. P. Holland, A. W. Potts, L. Karlsson, I. L. Zaytseva, A. B. Trofimov and J. Schirmer
Chem. Phys. 353 (2008), 47−58
A study of the valence shell electronic structure of uracil and the methyluracils
- D. M. P. Holland, A. W. Potts, L. Karlsson, I. L. Zaytseva, A. B. Trofimov and J. Schirmer
Chem. Phys. 352 (2008), 205−216
A study of the valence shell electronic structure of the 5−halouracils
- J. Schirmer and A. Dreuw
Phys. Rev. A 75 (2007), 022513
Critique of the foundations of time−dependent density−functional theory
- I. Powis, I. L. Zaytseva, A. B. Trofimov, J. Schirmer, D. M. P. Holland, A. W. Potts and L. Karlsson
J. Phys. B 40 (2007), 2019
A study of the valence shell electronic structure and photoionization dynamics of selenophene
- I. Baldea, B. Schimmelpfennig, M. Plaschke, J. Rothe, J. Schirmer, A. B. Trofimov and T. Fanghänel
J. Electron Spectrosc. Relat. Phenom. 154 (2007), 109−118
C1s near edge X−ray absorption fine structure (NEXAFS) of substituted benzoic acids − A theoretical and experimental study
- A. B. Trofimov, J. Schirmer, V. B. Kobychev, A. W. Potts, D. M. P. Holland and L. Karlsson
J. Phys. B 39 (2006), 305
Photoelectron spectra of the nucleobases cytosine, thymine and adenine
- A. B. Trofimov, I. L. Krivdina, J. Weller and J. Schirmer
Chem. Phys. 329 (2006), 1
Algebraic−diagrammatic propagator approach to molecular response properties
- J. H. Starcke, M. Wormit, J. Schirmer and A. Dreuw
Chem. Phys. 329 (2006), 39
How much double excitation character do the lowest excited states of linear polyenes have?
- A. B. Trofimov and J. Schirmer
J. Chem. Phys. 123 (2005), 144115\1−15
Molecular ionization energies and ground− and ionicstate properties using a non−Dyson electron propagator approach
- I. Powis, J. D. Thrower, A. B. Trofimov, T. E. Moskovskaya, J. Schirmer, A. W. Potts, M. P. Holland, F. Bruhn and L. Karlsson
Chem. Phys. 315 (2005), 121−132
An experimental and theoretical study of the photoelectron spectrum of hydrogen selenide
- M. P. Holland, A. W. Potts, A. B. Trofimov, J. Breidbach, J. Schirmer, R. Feifel, T. Richter, K. Godehusen, M. Martins, A. Tutay, M. Yalcinkaya, M. Al−Hada, S. Eriksson and L. Karlsson
Chem. Phys. 308 (2005), 543−57
An experimental and theoretical study of the valence shell photoelectron spectrum tetrafluoromethane
- P. Schmelcher and J. Schirmer
in: Encyclopedia of Nonlinear Science, ed. A. Scott, Fitzroy Dearborn, London (2004)
Hartree Approximation
- J. Schirmer and A. B. Trofimov
J. Chem. Phys. 120 (2004), 11449−11464
Intermediate state representation approach to physical properties of electronically excited molecules
- M. P. Holland, I. Powis, L. Karlsson, A. B. Trofimov, J. Schirmer and W. von Niessen
Chem. Phys. 297 (2004), 55
A study of the photoinization dynamics of the cyanogen halides
- E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Köppel, J. Schirmer, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 121 (2004), 4585
Theoretical study of excitations in furan: Spectra and molecular dynamics
- A. B. Trofimov, E. V. Gromov, H. Köppel, J. Schirmer, K. C. Prince, R. Richter, M. De Simone and M. Coreno
J. Phys. B 36 (2003), 3805−3816
A theoretical study of the 1B1(O1s→π*) and 1A1(O1s→3s) excited states of formaldehyde
- A. Thiel, J. Schirmer and H. Köppel
J. Chem. Phys. 119 (2003), 2088−2101
An intermediate state representation approach to K−shell ionization in molecules. II. Computational tests
- A. W. Potts, D. M. P. Holland, A. B. Trofimov, J. Schirmer, L. Karlsson and K. Siegbahn
J. Phys. B 36 (2003), 3129
An experimental and theoretical study of the valence shell photoelectron spectra of purine and pyrimidine molecules
- E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, J. Schirmer and H. Köppel
J. Chem. Phys. 119 (2003), 737−753
Theoretical study of the low−lying excited singlet states of furan
- A. B. Trofimov, G. Stelter and J. Schirmer
J. Chem. Phys. 117 (2002), 6402
Electron excitation energies using a consistent third−order propagator approach: Comparison with full configuration interaction and coupled cluster results
- A. B. Trofimov, J. Schirmer, D. M. P. Holland, A. W. Potts, L. Karlsson, R. Maripuu and K. Siegbahn
J. Phys. B 35 (2002), 5051
The influence of electron correlation and relativistic effects on the valence shell photoelectron spectrum of iodothiophene
- D. M. P. Holland, A. W. Potts, L. Karlsson, A. B. Trofimov and J. Schirmer
J. Phys. B 35 (2002), 1741
The influence of shape resonance phenomena on the valence shell photoionization dynamics of silicon tetrafluoride
- A. B. Trofimov, J. Schirmer, D. M. P. Holland, L. Karlsson, R. Maripuu, K. Siegbahn and A. W. Potts
Chem. Phys. 263 (2001), 167
An experimental and theoretical study of the valence shell photoelectron spectra of thiophene, 2−chlorothiophene and 3−chlorothiophene
- A. B. Trofimov, T. E. Moskovskaya, E. V. Gromov, H. Köppel and J. Schirmer
Phys. Rev. A 64 (2001), 022504
Theoretical study of K−shell excitations in formaldehyde
- J. Schirmer and A. Thiel
J. Chem. Phys. 115 (2001), 10621
An intermediate state representation approach to K−shell ionization in molecules. I. Theory
- A. W. Potts, A. B. Trofimov, J. Schirmer, D. M. P. Holland and L. Karlsson
Chem. Phys. 271 (2001), 337
An experimental and theoretical study of the valence shell photoelectron spectra of 2−bromothiophene and 3−bromothiophene
- A. B. Trofimov, E. V. Gromov, T. E. Moskovskaya and J. Schirmer
J. Chem. Phys. 113 (2000), 6716
Theoretical evidence for a bound doubly−excited 1B2(C1s,n→π*2) state in H2CO below the C1s ionization threshold
- D. M. P. Holland, D. A. Shaw, L. Karlsson, L. G. Shpinkova, L. Cooper, A. B. Trofimov and J. Schirmer
Molecular Phys. 98 (2000), 1939
An experimental and theoretical investigation of the valence shell photoelectron spectrum of cyanogen chloride