All Stories

  1. Quantum Effects Explain the Twist Angle in the Helical Structure of DNA

    Article • ChemPhysChem, September 2024, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  2. Rationalizing Aggregate Structures with Orbital Contributions to the Exchange-Repulsion Energy

    Article • ChemPhysChem, March 2023, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  3. Pnictide-Capped Butterfly Cluster in the Crystal Structure of Nb4PnX11 (Pn = N, P; X = Cl, Br, I)

    Article • Inorganic Chemistry, October 2022, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  4. Accurate property prediction by second order perturbation theory: The REMP and OO-REMP hybrids

    Article • The Journal of Chemical Physics, September 2022, American Institute of Physics

    Prof. Dr. Reinhold F Fink, Prof. Dr. Reinhold Friedrich Fink

  5. UREMP, RO-REMP, and OO-REMP: Hybrid perturbation theories for open-shell electronic structure calculations

    Article • The Journal of Chemical Physics, March 2022, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  6. Coincidence study of core-ionized adamantane: site-sensitivity within a carbon cage?

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Sylvain Maclot, Prof. Dr. Reinhold Friedrich Fink

  7. Auger electron spectroscopy of fulminic acid, HCNO: an experimental and theoretical study

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Prof. Dr. Reinhold Friedrich Fink

  8. OO-REMP: Approaching Chemical Accuracy with Second-Order Perturbation Theory

    Article • Journal of Chemical Theory and Computation, May 2021, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  9. An improved perturbation theory describing the correlation energy of atomic and molecular systems

    Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

    Prof. Dr. Reinhold F Fink, Prof. Dr. Reinhold Friedrich Fink

  10. Heptacene: Characterization in Solution, in the Solid State, and in Films

    Article • Journal of the American Chemical Society, March 2017, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  11. Why does MP2 work?

    Article • The Journal of Chemical Physics, November 2016, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  12. Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap

    Article • Journal of Computational Chemistry, July 2016, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  13. Comparison of different rate constant expressions for the prediction of charge and energy transport in oligoacenes

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, July 2016, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  14. Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors

    Article • Advanced Functional Materials, June 2016, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  15. Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials

    Article • Journal of Computational Chemistry, March 2016, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  16. A Facile Method for the Synthesis of Binary Tungsten Iodides

    Article • Angewandte Chemie, March 2016, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  17. Energie‐ und Ladungstransport in molekularen Materialien

    Article • Nachrichten aus der Chemie, March 2016, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  18. Analyzing Interaction Energy of Polycyclic Aromatic Hydrocarbons (PAH) Dimers

    Article • January 2016, Springer Science + Business Media

    Sahar Abdalla, Prof. Dr. Reinhold Friedrich Fink

  19. ChemInform Abstract: From WCl6 to WCl2: Properties of Intermediate Fe—W—Cl Phases.

    Article • ChemInform, December 2015, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  20. Isomerization and fragmentation pathways of 1,2‐azaborine

    Article • Journal of Computational Chemistry, September 2015, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  21. A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems

    Article • The Journal of Chemical Physics, August 2015, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  22. Structural and Spectroscopic Characterization of Tin–Tin Double Bonds in Cyclic Distannenes

    Article • Organometallics, July 2014, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  23. Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors

    Article • Journal of the American Chemical Society, June 2014, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  24. Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates

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

    Prof. Dr. Reinhold Friedrich Fink

  25. Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approaches

    Article • The Journal of Chemical Physics, January 2014, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  26. Can Experimental Electron‐Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low‐Molecular Weight Enzyme Ligands?

    Article • Zeitschrift für anorganische und allgemeine Chemie, August 2013, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  27. Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates

    Article • The Journal of Physical Chemistry Letters, February 2013, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  28. A comprehensive study of the vibrationally resolved S 2p−1 Auger electron spectrum of carbonyl sulfide

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

    Prof. Dr. Reinhold Friedrich Fink

  29. Spin-component-scaled electron correlation methods

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, June 2012, Wiley

    Dr Lars Goerigk, Prof. Dr. Reinhold Friedrich Fink

  30. Comparison of the electronic structure of different perylene‐based dye‐aggregates

    Article • Journal of Computational Chemistry, April 2012, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  31. First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals

    Article • Physical Review B, April 2011, American Physical Society (APS)

    Prof. Dr. Reinhold Friedrich Fink

  32. Assessment of TD‐DFT‐ and TD‐HF‐based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates

    Article • Journal of Computational Chemistry, April 2011, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  33. Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 3: Influence of the Substitution Pattern on Photoabsorption Properties

    Article • The Journal of Physical Chemistry A, March 2011, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  34. Single and multiple photoionisation of H2S by 40–250 eV photons

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Prof. Dr. Reinhold Friedrich Fink

  35. Paracyclophanes as model compounds for strongly interacting π-systems. Part 2: mono-hydroxy[2.2]paracyclophane

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Prof. Dr. Reinhold Friedrich Fink

  36. Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment

    Article • January 2011, Springer Science + Business Media

    Dr Carlo Gatti, Prof. Dr. Reinhold Friedrich Fink

  37. Spin-component-scaled Møller–Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties

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

    Prof. Dr. Reinhold Friedrich Fink

  38. Density‐functional study on the migration of Cd and Te adsorbates on the (001) surface of CdTe

    Article • physica status solidi (b), March 2010, Wiley

    Prof. Dr. Reinhold Friedrich Fink

  39. Paracyclophanes as model compounds for strongly interacting π-systems. Part 1. Pseudo-ortho-dihydroxy[2.2]paracyclophane

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Ingo Fischer, Prof. Dr. Reinhold Friedrich Fink

  40. Origin of the Reactivity Differences of Substituted Aziridines: CN vs CC Bond Breakages

    Article • The Journal of Organic Chemistry, June 2009, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  41. Environmental Effects on Charge Densities of Biologically Active Molecules: Do Molecule Crystal Environments Indeed Approximate Protein Surroundings?

    Article • The Journal of Physical Chemistry B, March 2009, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  42. Angular distribution of Auger electrons from fixed-in-space and rotating C 1s→2π photoexcited CO: Theory

    Article • The Journal of Chemical Physics, January 2009, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  43. Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors

    Article • The Journal of Physical Chemistry B, August 2008, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  44. On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study

    Article • Journal of the American Chemical Society, June 2008, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  45. Detailed theoretical and experimental description of normal Auger decay in O2

    Article • Journal of Physics B Atomic Molecular and Optical Physics, June 2008, Institute of Physics Publishing

    Prof. Dr. Reinhold Friedrich Fink

  46. Assessment of quantum chemical methods and basis sets for excitation energy transfer

    Article • Chemical Physics, May 2008, Elsevier

    Prof. Dr. Reinhold Friedrich Fink

  47. Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy

    Article • Chemical Physics Letters, September 2006, Elsevier

    Prof. Dr. Reinhold Friedrich Fink

  48. Disentangling the complex line profiles in the Cl 2p photoelectron spectra of Cl2

    Article • Chemical Physics Letters, August 2006, Elsevier

    Prof. Dr. Reinhold Friedrich Fink

  49. Specific production of very long-lived core-excited sulfur atoms by 2p−1σ* excitation of the OCS molecule followed by ultrafast dissociation

    Article • Journal of Physics B Atomic Molecular and Optical Physics, June 2006, Institute of Physics Publishing

    Associate Prof. Martin Magnuson, Prof. Dr. Reinhold Friedrich Fink

  50. The gas phase L2,3VV Auger electron spectra of chlorine in XCl (X=H, D, Li, Na, K) molecules

    Article • The Journal of Chemical Physics, July 2000, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  51. The resonant Auger electron spectrum of C 1s−1π* excited ethene: A combined theoretical and experimental investigation

    Article • The Journal of Chemical Physics, April 2000, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  52. The Cl(2p) photoelectron spectra of the HCl and DCl molecules: the effects of the molecular field

    Article • Journal of Physics B Atomic Molecular and Optical Physics, February 2000, Institute of Physics Publishing

    Prof. Dr. Reinhold Friedrich Fink

  53. Theory and ab initio calculations of 2p photoabsorption spectra: The lowest Rydberg resonances in HCl

    Article • The Journal of Chemical Physics, December 1999, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  54. Adsorption of Nitrogen on Rutile(110). 2. Construction of a Full Five-Dimensional Potential Energy Surface

    Article • Langmuir, December 1998, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  55. Spin-orbit interaction and molecular-field effects in theL2,3

    Article • Physical Review A, September 1998, American Physical Society (APS)

    Prof. Dr. Reinhold Friedrich Fink

  56. Adsorption of nitrogen on rutile (110):Ab initiocluster calculations

    Article • February 1998, American Physical Society (APS)

    Prof. Dr. Reinhold Friedrich Fink

  57. A theoretical simulation of the 1s→2π excitation and deexcitation spectra of the NO molecule

    Article • The Journal of Chemical Physics, March 1997, American Institute of Physics

    Prof. Dr. Reinhold Friedrich Fink

  58. Autoionization spectroscopy of CO on metal oxide surfaces

    Article • Journal of Electron Spectroscopy and Related Phenomena, March 1996, Elsevier

    Prof. Dr. Reinhold Friedrich Fink

  59. Theoretical autoionization spectra of excited N2 and N2O

    Article • Journal of Electron Spectroscopy and Related Phenomena, December 1995, Elsevier

    Prof. Dr. Reinhold Friedrich Fink

  60. Ab Initio Calculation of the Magnetic Exchange Coupling in Linear Oxo-Bridged Binuclear Complexes of Titanium(III), Vanadium(III), and Chromium(III)

    Article • Inorganic Chemistry, December 1994, American Chemical Society (ACS)

    Prof. Dr. Reinhold Friedrich Fink

  61. A multi-configuration reference CEPA method based on pair natural orbitals

    Article • Theoretica Chimica Acta, November 1993, Springer Science + Business Media

    Prof. Dr. Reinhold Friedrich Fink

  62. Quantum chemical ab initio calculations for excited states of F IV

    Article • Zeitschrift für Physik D, September 1993, Springer Science + Business Media

    Prof. Dr. Reinhold Friedrich Fink