All Stories

  1. Review of Proteinochromism Modeling in Computational Chemistry

    Article • Current Organic Chemistry, March 2017, Bentham Science Publishers

    Tobias Schwabe

  2. Assessing Molecular Dynamics Simulations with Solvatochromism Modeling

    Article • The Journal of Physical Chemistry, August 2015, American Chemical Society (ACS)

    Tobias Schwabe

  3. Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher than C 6 Dispersion Coefficients

    Article • Journal of Chemical Theory and Computation, July 2015, American Chemical Society (ACS)

    Tobias Schwabe

  4. Benchmark of electronic structure methods for protein–ligand interactions based on high-level reference data

    Article • Journal of Theoretical and Computational Chemistry, February 2015, World Scientific Pub Co Pte Lt

    Professor Martin Korth, Tobias Schwabe

  5. Analysis of computational models for an accurate study of electronic excitations in GFP

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Tobias Schwabe, Jógvan Magnus Haugaard Olsen

  6. Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of “miniSOG”, a protein-encased flavin

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Tobias Schwabe

  7. An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Tobias Schwabe

  8. Comment on “Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation” [J. Chem. Phys. 137, 214504 (2012)]

    Article • The Journal of Chemical Physics, June 2013, American Institute of Physics

    Tobias Schwabe

  9. Systematic Study of the Basis Set Superposition Error in Core–Electron Correlation Effects

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

    Tobias Schwabe

  10. Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Tobias Schwabe, Jógvan Magnus Haugaard Olsen

  11. PERI–CC2: A Polarizable Embedded RI-CC2 Method

    Article • Journal of Chemical Theory and Computation, August 2012, American Chemical Society (ACS)

    Tobias Schwabe, Jógvan Magnus Haugaard Olsen

  12. Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation

    Article • Journal of Computational Chemistry, June 2012, Wiley

    Tobias Schwabe

  13. Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

    Article • Journal of Chemical Theory and Computation, July 2011, American Chemical Society (ACS)

    Tobias Schwabe, Jógvan Magnus Haugaard Olsen

  14. The polarizable embedding coupled cluster method

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Tobias Schwabe

  15. Scrutinizing the effects of polarization in QM/MM excited state calculations

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

    Tobias Schwabe

  16. Large Molecules - Small Energies: Challenges for Contemporary Quantum Chemistry

    Article • Synlett, May 2010, Thieme Publishing Group

    Tobias Schwabe

  17. Calculation of Magnetic Couplings with Double-Hybrid Density Functionals

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

    Tobias Schwabe

  18. Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

    Article • Journal of Chemical Theory and Computation, November 2009, American Chemical Society (ACS)

    Tobias Schwabe

  19. Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase

    Article • Journal of the American Society for Mass Spectrometry, November 2009, Springer Science + Business Media

    Tobias Schwabe

  20. Noncovalent Metal−Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System

    Article • Journal of the American Chemical Society, October 2009, American Chemical Society (ACS)

    Tobias Schwabe

  21. Benzenium−Ethene Complex: A Fundamental Problem for Standard Second-Order Møller−Plesset Theory

    Article • The Journal of Physical Chemistry A, April 2009, American Chemical Society (ACS)

    Tobias Schwabe

  22. Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions

    Article • European Journal of Organic Chemistry, December 2008, Wiley

    Tobias Schwabe

  23. Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

    Article • Accounts of Chemical Research, April 2008, American Chemical Society (ACS)

    Tobias Schwabe

  24. Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)organic Molecules

    Article • ChemInform, June 2007, Wiley

    Tobias Schwabe

  25. Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications

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

    Tobias Schwabe

  26. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Tobias Schwabe

  27. Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

    Article • Organic & Biomolecular Chemistry, January 2007, Royal Society of Chemistry

    Tobias Schwabe

  28. Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Tobias Schwabe