Sigrid D. Peyerimhoff

Research.com Recognitions

• 1998 - German National Academy of Sciences Leopoldina - Deutsche Akademie der Naturforscher Leopoldina – Nationale Akademie der Wissenschaften Chemistry
• 1991 - Fellow of American Physical Society (APS) Citation For outstanding contributions to the development of ab initio methods in theoretical molecular structure and their application to wide variety of molecular species and processes
• 1988 - Member of Academia Europaea

Overview

Best Publications

• Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques

  Robert J. Buenker;Sigrid D. Peyerimhoff;Werner Butscher

  1348
  Citations

• Energy Extrapolation in CI Calculations

  Robert J. Buenker;Sigrid D. Peyerimhoff

  1277
  Citations

• Individualized configuration selection in CI calculations with subsequent energy extrapolation

  Robert J. Buenker;Sigrid D. Peyerimhoff

  776
  Citations

• Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach

  Yirong Mo;Jiali Gao;Sigrid D. Peyerimhoff

  462
  Citations

• The ground state of the CN+ ion: a multi-reference Ci study

  Pablo J. Bruna;Sigrid D. Peyerimhoff;Robert J. Buenker

  435
  Citations

• Theoretical analysis of electronic delocalization

  Yirong Mo;Sigrid D. Peyerimhoff

  375
  Citations

• Electronically excited and ionized states of the chlorine molecule

  Sigrid D. Peyerimhoff;Robert J. Buenker

  354
  Citations

• Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study

  Robert J. Buenker;Sigrid D. Peyerimhoff

  313
  Citations

• Ab initio CI study of the stability and electronic spectrum of the HOCl molecule

  Gerhard Hirsch;Pablo J. Bruna;Sigrid D. Peyerimhoff;Robert J. Buenker

  274
  Citations

• All-valence-electron configuration mixing calculations for the characterization of the 1(π, π*) states of ethylene

  Robert J. Buenker;Sigrid D. Peyerimhoff

  225
  Citations

• Non-adiabatic coupling matrix elements for large CI wavefunctions

  Gerhard Hirsch;Pablo J. Bruna;Robert J. Buenker;Sigrid D. Peyerimhoff

  219
  Citations

• Theoretical prediction of the potential curves for the lowest‐lying states of the isovalent diatomics CN+, Si2, SiC, CP+, and SiN+ using the abinitio MRD‐CI method

  Pablo J. Bruna;Sigrid D. Peyerimhoff;Robert J. Buenker

  204
  Citations

• Calculations on the electronic spectrum of water

  Robert J. Buenker;Sigrid D. Peyerimhoff

  201
  Citations

• Calculation of spin-forbidden radiative transitions using correlated wavefunctions: Lifetimes of b1Σ+, a1Δ states in O2, S2 and SO

  Rainer Klotz;Christel M. Marian;Sigrid D. Peyerimhoff;Bernd A. Hess

  192
  Citations

• Combined SCF and CI Method for the Calculation of Electronically Excited States of Molecules: Potential Curves for the Low‐Lying States of Formaldehyde

  Robert J. Buenker;Sigrid D. Peyerimhoff

  191
  Citations

• Correlation between the molecular structure and the corrosion inhibiting effect of some pyrophthalone compounds

  A. Stoyanova;G. Petkova;S.D. Peyerimhoff

  176
  Citations

• NONADIABATIC TREATMENT OF THE INTENSITY DISTRIBUTION IN THE V-N BANDS OF ETHYLENE

  C. Petrongolo;R. J. Buenker;S. D. Peyerimhoff

  176
  Citations

• Hartree—Fock—Roothaan Wavefunctions, Potential Curves, and Charge‐Density Contours for the HeH+(X1Σ+) and NeH+(X1Σ+) Molecule Ions

  Sigrid Peyerimhoff

  173
  Citations

• Theoretical study of the structures and racemization barriers of [n]helicenes (n = 3–6, 8)

  S. Grimme;S.D. Peyerimhoff

  173
  Citations

• CI method for the study of general molecular potentials

  Robert J. Buenker;Sigrid D. Peyerimhoff

  172
  Citations

• Ab initio MRD-CI study of ethane: The 14–25 eV PES region and Rydberg states of positive ions

  Adolf Richartz;Robert J. Buenker;Sigrid D. Peyerimhoff

  168
  Citations