Alfred Karpfen

Overview

Best Publications

• Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of ab Initio and Density Functional Results

  Alfred Karpfen;Cheol Ho Choi;Miklos Kertesz

  322
  Citations

• Molecular Geometries and Vibrational Spectra of Phenol, Benzaldehyde, and Salicylaldehyde: Experimental versus Quantum Chemical Data

  Heike Lampert;Werner Mikenda;Alfred Karpfen

  206
  Citations

• The effects of electron correlation on the degree of bond alternation and electronic structure of oligomers of polyacetylene

  Cheol Ho Choi;Miklos Kertesz;Alfred Karpfen

  171
  Citations

• Cooperative Effects in Hydrogen Bonding

  Alfred Karpfen

  142
  Citations

• Coupled pair functional study on the hydrogen fluoride dimer. I. Energy surface and characterization of stationary points

  Manfred Kofranek;Hans Lischka;Alfred Karpfen

  128
  Citations

• Ab initio studies on polymers. V. All‐trans‐polyethylene

  Alfred Karpfen

  128
  Citations

• Ab initio studies on polymers. I. The linear infinite polyyne

  A Karpfen

  124
  Citations

• Intramolecular Hydrogen Bonding in 2-Hydroxybenzoyl Compounds: Infrared Spectra and Quantum Chemical Calculations

  Heike Lampert;Werner Mikenda, ,† and;Alfred Karpfen

  113
  Citations

• Ab initio studies on heterocyclic conjugated polymers: structure and vibrational spectra of thiophene, oligothiophenes and polythiophene

  Manfred Kofranek;Tomáš Kovář;Hans Lischka;Alfred Karpfen

  111
  Citations

• Ab initio Studies on polymers

  Alfred Karpfen;Jordan Petkov

  111
  Citations

• Ab initio studies on polymers. IV. Polydiacetylenes

  A Karpfen

  108
  Citations

• Charge-Transfer Complexes between NH3 and the Halogens F2, ClF, and Cl2: An ab Initio Study on the Intermolecular Interaction

  Alfred Karpfen

  105
  Citations

• Ab initio studies on hydrogen-bonded clusters. I. Linear and cyclic oligomers of hydrogen cyanide

  Manfred Kofranek;Alfred Karpfen;Hans Lischka

  103
  Citations

• Spatial Extension of a Bipolaronic Defect in Oligothiophenes and in Polythiophene: A Combined Semiempirical and ab Initio Study

  C. Ehrendorfer;A. Karpfen

  102
  Citations

• An analytical six‐dimensional potential energy surface for (HF)2 from ab initio calculations

  P. R. Bunker;Manfred Kofranek;Hans Lischka;Alfred Karpfen

  100
  Citations

• Cis-trans isomerism in infinite polyacetylenes: an Ab initio study☆

  A. Karpfen;R. Höller

  100
  Citations

• An ab initio calculation of the intramolecular stretching spectra for the HF dimer and its D‐substituted isotopic species

  Per Jensen;P. R. Bunker;Alfred Karpfen;Manfred Kofranek

  96
  Citations

• An approach to estimate the energy of the intramolecular hydrogen bond

  P Lipkowski;A Koll;A Karpfen;P Wolschann

  94
  Citations

• The intermolecular interaction in the charge-transfer complexes between amines and halogens: A theoretical characterization of the trends in halogen bonding

  Alfred Karpfen

  93
  Citations

• Ab initio calculations on the excited states of π-systems. II. Valence excitations in diacetylene

  Alfred Karpfen;Hans Lischka

  90
  Citations