@article{KochStarkeKleinpeter1995,
  author    = {Koch, Andreas and Starke, Ines and Kleinpeter, Erich},
  title     = {Conformational study of Dibenzo crown ethers and their complexation with Li+ and Na+},
  year      = {1995},
  language  = {en}
}
@article{KochKleinpeter1995,
  author    = {Koch, Andreas and Kleinpeter, Erich},
  title     = {Ab-initio study and semiempirical calculations of keto-enol tautomerism of triazolopyrimidines},
  year      = {1995},
  language  = {en}
}
@article{KleinpeterKochHeydenreichetal.1995,
  author    = {Kleinpeter, Erich and Koch, Andreas and Heydenreich, Matthias and Chatterjee, S. K. and Rudorf, Wolf-Dieter},
  title     = {Study of the pi-electron distribution in push-pull alkenes by 1H and 13C NMR spectroscopy, IV : the conformation and dynamic behaviour of substituted N-Phenyl-2,3-dihydro-4(1H)-pyridones},
  year      = {1995},
  language  = {en}
}
@article{StarkeKochHoldtetal.1995,
  author    = {Starke, Ines and Koch, Andreas and Holdt, Hans-J{\"u}rgen and Kleinpeter, Erich},
  title     = {1H, 13C, and 15N NMR study of the solution structure of metabridged bis(benzo-15-crown-5-ether)s},
  year      = {1995},
  language  = {en}
}
@article{StarkeKochUhlemannetal.1995,
  author    = {Starke, Ines and Koch, Andreas and Uhlemann, Erhard and Kleinpeter, Erich},
  title     = {Nuclear-magnetic-resonance studies and molecular modelling of the solution structure of some dibenzo crown- ethers and their complexes},
  year      = {1995},
  language  = {en}
}
@article{KalliesKochMitzner1997,
  author    = {Kallies, Bernd and Koch, Andreas and Mitzner, Rolf},
  title     = {Competitive resonance at the carbonyl group as visualized by the natural bond orbital analysis},
  year      = {1997},
  language  = {en}
}
@article{KochThomasKleinpeter1997,
  author    = {Koch, Andreas and Thomas, Steffen and Kleinpeter, Erich},
  title     = {Ab-initio study, semi-empirical calculation and NMR spectroscopy of keto-enol tautomerism of triazolopyrimidines},
  year      = {1997},
  language  = {en}
}
@article{KleinpeterHeydenreichKalderetal.1997,
  author    = {Kleinpeter, Erich and Heydenreich, Matthias and Kalder, L. and Koch, Andreas and Henning, Dietrich and Kempter, Gerhard},
  title     = {NMR spectroscopic and theoretical structural analysis of 5,5-disubstituted hydantoins in solution},
  year      = {1997},
  language  = {en}
}
@article{HeydenreichKochKleinpeteretal.1997,
  author    = {Heydenreich, Matthias and Koch, Andreas and Kleinpeter, Erich and Zimmermann, Thomas},
  title     = {Dynamic NMR study of the flexibility of 2-amino-3-aroyl-4,6-diaryl-pyrylium salts},
  issn      = {0937-0633},
  doi       = {10.1007/s002160050205},
  year      = {1997},
  language  = {en}
}
@article{KleinpeterKochFischeretal.1997,
  author    = {Kleinpeter, Erich and Koch, Andreas and Fischer, G. and Askolin, C.-P.},
  title     = {13 C NMR, 15 N NMR and quantum-chemical study of the tautomerism of 2-substituted 5-ME-7-OH-1,2,4-triazolo[1,5- a]pyrimidines},
  year      = {1997},
  language  = {en}
}
@article{KochKleinpeter1997,
  author    = {Koch, Andreas and Kleinpeter, Erich},
  title     = {Study of the tautomerism by experimentally and theoretically estimated 13C and 15N chemical shifts},
  year      = {1997},
  language  = {en}
}
@article{KochKleinpeter1997,
  author    = {Koch, Andreas and Kleinpeter, Erich},
  title     = {Restricted rotation about particial C, N Double Bond},
  year      = {1997},
  language  = {en}
}
@article{KleinpeterHeydenreichKalderetal.1997,
  author    = {Kleinpeter, Erich and Heydenreich, Matthias and Kalder, L. and Koch, Andreas and Henning, Dietrich and Kempter, Gerhard and Benassi, Rois and Taddei, F.},
  title     = {NMR spectroscopic and theoretical structural analysis of 5,5-disubstituted hydantoins in solution},
  year      = {1997},
  language  = {en}
}
@article{KleinpeterHeydenreichWolleretal.1998,
  author    = {Kleinpeter, Erich and Heydenreich, Matthias and Woller, Jochen and Wolf, Gunter and Koch, Andreas and Kempter, Gerhard and Pihlaja, Kalevi},
  title     = {Configuration and stereodynamics of exo/endoisomeric push-pull alkenes of pentadiene structure},
  year      = {1998},
  language  = {en}
}
@article{HeydenreichKochRistauetal.1998,
  author    = {Heydenreich, Matthias and Koch, Andreas and Ristau, Thomas and Knoll, Susanne and Heinicke, Jochen and Sieler, Joachim and Niemitz, Matthias and M{\"u}hlst{\"a}dt, Manfred and Kleinpeter, Erich},
  title     = {Conformational analysis of sulfur-containing heterocycles ; part I: synthesis and structural determination of diastereomerically pure 4,6-bis(phenoxymethyl)-1,2,5-trithiepanes},
  year      = {1998},
  language  = {en}
}
@article{SchollKochHenningetal.1999,
  author    = {Scholl, S. and Koch, Andreas and Henning, Dietrich and Kempter, Gerhard and Kleinpeter, Erich},
  title     = {The influence of structure and lipophilicity of hydantoin derivatives on anticonvulsant activity},
  year      = {1999},
  language  = {en}
}
@article{KleinpeterHilfertKoch1999,
  author    = {Kleinpeter, Erich and Hilfert, Liane and Koch, Andreas},
  title     = {NMR spectroscopic and ab-initio MO study of sterically hindered 2,3-disubstituted quinoxalines},
  year      = {1999},
  language  = {en}
}
@article{KleinpeterHilfertKoch2000,
  author    = {Kleinpeter, Erich and Hilfert, Liane and Koch, Andreas},
  title     = {GIAO-HF/DFT calculation of C-13 and N-15 chemical shifts for studying tautomerism and intramolecular hydrogen bonding in 2,3-disubstituted quinoxalines},
  year      = {2000},
  language  = {en}
}
@article{TahtinenBagnoKochetal.2004,
  author    = {Tahtinen, Petri and Bagno, Alessandro and Koch, Andreas and Pihlaja, Kalevi},
  title     = {Conformational analysis of saturated trans-fused 1,3,2-benzoxazaphosphinine 2-oxides - DFT calculation of NMR J(PH) coupling constants},
  issn      = {1434-193X},
  year      = {2004},
  abstract  = {The (3)J(P,H) and (4)J(P,H) spin-spin coupling constants of a selected test set of organophosphorus compounds, calculated by density functional theory (DFT) methods, were found to correlate well with the experimentally measured coupling constants. The contribution of the spin-dipole (SD) term to the coupling constants was found to be negligible, and the diamagnetic and paramagnetic spin-orbit (DSO and PSO) terms cancelled each other, as in the case of J(H,H). Calculation solely of the Fermi contact (FC) term was found to be sufficient to provide good estimates of the coupling constants. In the second part of the work, the conformational equilibria and coupling constants in 2-bis(2- chloroethyl)amino-trans-octahydro-2H-1,3,2-benzoxazaphosphinine 2-oxide and its 3-methyl derivative were studied. DFT methods failed in predicting the relative stabilities of the conformations but yielded good geometries and coupling constants. Optimization of the conformations at the Moller-Plesset second-order perturbation theory (MP2) level resulted in energy differences compatible with previous experimental observations. ((C) Wiley-VCH Verlag GmbH \& Co. KGaA, 69451 Weinheim, Germany, 2004)},
  language  = {en}
}
@article{HeydenreichKochKovacsetal.2004,
  author    = {Heydenreich, Matthias and Koch, Andreas and Kovacs, J. and Toth, G. and Kleinpeter, Erich},
  title     = {Electronic influences on (3)J(C,H) coupling constants via -S-, -S(O)- and -SO2--: their determination, calculation and comparison of detection methods},
  issn      = {0749-1581},
  year      = {2004},
  abstract  = {(3)J(C,H) coupling constants via a sulfur atom in two series of compounds, both including a sulfide, a sulfoxide and a sulfone, were detected experimentally and calculated by quantum mechanical methods. In the first series (1-3) the coupling between a hydrogen, bonded to an Sp(3) carbon, and an Sp(2) carbon is treated; the second series (4- 6) deals with the coupling between a hydrogen, bonded to an Sp3 carbon, and an Sp3 carbon. Different pulse sequences (broadband HMBC, SelJres, 1D HSQMBC, J-HMBC-2, selective J-resolved long-range experiment and IMPEACH-MBC) proved to be useful in determining the long-range (3)J(C,H) coupling constants. However, the dynamic behaviour of two of the compounds (4 and 6) led to weighted averages of the two coupling constants expected (concerning equatorial and axial positions of the corresponding hydrogens). DFT calculations proved to be useful to calculate not only the (3)J(C,H) coupling constants but also the different contributions of FC, PSO, DSO and SD terms; the calculation of the Fermi contact term (FC) was found to be sufficient for the correct estimation of (3)J(C,H) coupling constants. Copyright (C) 2004 John Wiley Sons, Ltd},
  language  = {en}
}