All Stories

  1. Property-optimized Gaussian basis sets for lanthanides

    Article • The Journal of Chemical Physics, September 2021, American Institute of Physics

    Dmitrij Rappoport

  2. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

    Article • Journal of Chemical Theory and Computation, February 2014, American Chemical Society (ACS)

    Dmitrij Rappoport

  3. The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

    Article • Angewandte Chemie International Edition, June 2013, Wiley

    Dmitrij Rappoport

  4. The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

    Article • Angewandte Chemie, June 2013, Wiley

    Dmitrij Rappoport

  5. Temperature-Dependent Conformations of a Membrane Supported Zinc Porphyrin Tweezer by 2D Fluorescence Spectroscopy

    Article • The Journal of Physical Chemistry A, March 2013, American Chemical Society (ACS)

    Dmitrij Rappoport

  6. Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS?

    Article • The Journal of Physical Chemistry C, July 2012, American Chemical Society (ACS)

    Dmitrij Rappoport

  7. Electronic structure calculations in arbitrary electrostatic environments

    Article • The Journal of Chemical Physics, January 2012, American Institute of Physics

    Dmitrij Rappoport, Dmitrij Rappoport

  8. Excited-State Properties and Dynamics

    Article • January 2012, Springer Science + Business Media

    Dmitrij Rappoport

  9. Approximate Density Functionals: Which Should I Choose?

    Article • December 2011, Wiley

    Dmitrij Rappoport

  10. Basis‐Set Quality and Basis‐Set Bias in Molecular Property Calculations

    Article • ChemPhysChem, September 2011, Wiley

    Dmitrij Rappoport

  11. Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement.

    Article • The Journal of Physical Chemistry Letters, July 2011, American Chemical Society (ACS)

    Dmitrij Rappoport

  12. Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases

    Article • The Journal of Physical Chemistry Letters, May 2011, American Chemical Society (ACS)

    Dmitrij Rappoport

  13. Property-optimized Gaussian basis sets for molecular response calculations

    Article • The Journal of Chemical Physics, October 2010, American Institute of Physics

    Dmitrij Rappoport

  14. Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates

    Article • The Journal of Physical Chemistry Letters, September 2010, American Chemical Society (ACS)

    Dmitrij Rappoport

  15. Theoretische Chemie 2008

    Article • Nachrichten aus der Chemie, March 2009, Wiley

    Dmitrij Rappoport

  16. Structure of endohedral fullerene Eu@C74

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dmitrij Rappoport, Dmitrij Rappoport

  17. On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dmitrij Rappoport

  18. Conformationally-locked metallomacrocycles—prototypes for a novel type of axial chirality

    Article • New Journal of Chemistry, January 2009, Royal Society of Chemistry

    Dmitrij Rappoport

  19. Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory

    Article • The Journal of Chemical Physics, May 2007, American Institute of Physics

    Dmitrij Rappoport

  20. Approximate Density Functionals: Which Should I Choose?

    Article • September 2005, Wiley

    Dmitrij Rappoport

  21. Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules

    Article • The Journal of Chemical Physics, February 2005, American Institute of Physics

    Dmitrij Rappoport

  22. Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectra

    Article • January 2005, Elsevier

    Dmitrij Rappoport

  23. Synthesis and Stereochemical Properties of Chiral Square Complexes of Iron(II)

    Article • Chemistry - A European Journal, September 2004, Wiley

    Dmitrij Rappoport

  24. Photoinduced Intramolecular Charge Transfer in 4-(Dimethyl)aminobenzonitrile − A Theoretical Perspective

    Article • Journal of the American Chemical Society, January 2004, American Chemical Society (ACS)

    Dmitrij Rappoport