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Chemistry

D-Index
71
Citations
17913
World Ranking
5553
National Ranking
1714

Overview

Elfi Kraka is affiliated with Southern Methodist University in the United States and has an extensive research profile primarily in the fields of chemistry and materials science. Their work spans subfields such as materials chemistry, atomic and molecular physics and optics, physical and theoretical chemistry, spectroscopy, and molecular biology.

Their main research topics include crystallography and molecular interactions, advanced chemical physics studies, computational drug discovery methods, spectroscopy and quantum chemical studies, protein structure and dynamics, molecular spectroscopy and structure, and molecular spectroscopy and chirality.

Kraka has contributed significantly to scientific literature, with numerous publications in frequent venues such as the Journal of Computational Chemistry, Chemical Physics Letters, The Journal of Physical Chemistry A, Inorganic Chemistry, and the International Journal of Molecular Sciences.

Significant recent papers authored or coauthored by Kraka include:

  • Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory (2020), published in Wiley Interdisciplinary Reviews Computational Molecular Science
  • The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena (2022), published in The Journal of Physical Chemistry A

Other notable recent contributions where Kraka is involved include research on advanced reactive machine learning potentials in condensed-phase chemistry (2024, Nature Chemistry), assessments of protein-ligand hydrogen bond strength patterns (2023, International Journal of Molecular Sciences), and investigations related to uranium and the nuclear fuel cycle (2022, International Journal of Molecular Sciences).

Kraka frequently collaborates with several researchers, including Marek Freindorf, Renaldo T. Moura, Wenli Zou, Peng Tao, and Yunwen Tao, with collaboration frequencies ranging from 13 to 41 joint publications.

Best Publications

  • Chemical Bonds without Bonding Electron Density — Does the Difference Electron‐Density Analysis Suffice for a Description of the Chemical Bond?

    Dieter Cremer;Elfi Kraka

  • A Description of the Chemical Bond in Terms of Local Properties of Electron Density and Energy

    Dieter Cremer;Elfi Kraka

  • DESCRIPTION OF CONJUGATION AND HYPERCONJUGATION IN TERMS OF ELECTRON DISTRIBUTIONS

    R. F. W. Bader;T. S. Slee;D. Cremer;E. Kraka

  • Theoretical determination of molecular structure and conformation. 15. Three-membered rings: bent bonds, ring strain, and surface delocalization

    Dieter Cremer;Elfi Kraka

  • An Accurate Description of the Bergman Reaction Using Restricted and Unrestricted DFT: Stability Test, Spin Density, and On-Top Pair Density†

    Jürgen Gräfenstein;Angelica M. Hjerpe;Elfi Kraka;Dieter Cremer

  • Energetics, Kinetics, and Product Distributions of the Reactions of Ozone with Ethene and 2,3-Dimethyl-2-butene

    M. Olzmann;E. Kraka;D. Cremer;R. Gutbrod

  • Electron correlation and the self-interaction error of density functional theory

    Victor Polo;Elfi Kraka;Dieter Cremer

  • Chemische Bindungen ohne Bindungselektronendichte ‐reicht die Differenzdichteanalyse zur Bindungsbeschreibung aus?

    Dieter Cremer;Elfi Kraka

  • Kinetic and Theoretical Investigation of the Gas-Phase Ozonolysis of Isoprene: Carbonyl Oxides as an Important Source for OH Radicals in the Atmosphere

    Roland Gutbrod;Elfi Kraka;Ralph N. Schindler;Dieter Cremer

  • Formation of OH radicals in the gas phase ozonolysis of alkenes: the unexpected role of carbonyl oxides

    Roland Gutbrod;Ralph N. Schindler;Elfi Kraka;Dieter Cremer

  • Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?

    Jürgen Gräfenstein;Elfi Kraka;Michael Filatov;Dieter Cremer

  • Computational analysis of the mechanism of chemical reactions in terms of reaction phases: hidden intermediates and hidden transition States.

    Elfi Kraka;Dieter Cremer

  • CCSD(T) Investigation of the Bergman Cyclization of Enediyne. Relative Stability of o-, m-, and p-Didehydrobenzene

    Elfi Kraka;Dieter Cremer

  • Description of homoaromaticity in terms of electron distributions

    D. Cremer;E. Kraka;T. S. Slee;R. F. W. Bader

  • Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry

    T. Daniel Crawford;Elfi Kraka;John F. Stanton;Dieter Cremer

  • The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits

    Jürgen Gräfenstein;Elfi Kraka;Dieter Cremer

  • A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies

    Dieter Cremer;Jürgen Gauss;Elfi Kraka;John F. Stanton

  • Identification of the strongest bonds in chemistry.

    Robert Kalescky;Elfi Kraka;Dieter Cremer

  • Decomposition modes of dioxirane, methyldioxirane and / dimethyldioxirane — a CCSD T , MR-AQCC and DFT investigation

    Dieter Cremer;Elfi Kraka;Peter G Szalay

  • The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory

    Vytor Oliveira;Elfi Kraka;Dieter Cremer

  • Theoretical determination of molecular structure and conformation. 16. Substituted cyclopropanes - an electron density model of substituent-ring interactions

    Dieter Cremer;Elfi Kraka

Frequent Co-Authors

Dieter Cremer
Dieter Cremer Southern Methodist University
Wolfram Sander
Wolfram Sander Ruhr University Bochum
Tell Tuttle
Tell Tuttle University of Strathclyde
Emanuel Vogel
Emanuel Vogel University of Cologne
Craig M. Brown
Craig M. Brown National Institute of Standards and Technology
Richard F. W. Bader
Richard F. W. Bader McMaster University
Paul v. R. Schleyer
Paul v. R. Schleyer University of Georgia
Kálmán J. Szabó
Kálmán J. Szabó Stockholm University
Jürgen Gauss
Jürgen Gauss Johannes Gutenberg University of Mainz
John F. Stanton
John F. Stanton University of Florida

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