All Stories

  1. Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases

    Article • Computational and Theoretical Chemistry, June 2014, Elsevier

    Malgorzata Biczysko

  2. ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS

    Article • The Astrophysical Journal, April 2014, American Astronomical Society

    Malgorzata Biczysko

  3. Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

    Article • The Journal of Physical Chemistry Letters, January 2014, American Chemical Society (ACS)

    Malgorzata Biczysko

  4. Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes

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

    Malgorzata Biczysko

  5. Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

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

    Malgorzata Biczysko

  6. Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(ii)/Al(iii) complexes

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

    Malgorzata Biczysko

  7. Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore

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

    Malgorzata Biczysko

  8. Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers

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

    Malgorzata Biczysko

  9. An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

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

    Malgorzata Biczysko

  10. Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

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

    Malgorzata Biczysko

  11. Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

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

    Malgorzata Biczysko

  12. Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems

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

    Malgorzata Biczysko

  13. Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment

    Article • Journal of Chemical Theory and Computation, February 2013, American Chemical Society (ACS)

    Malgorzata Biczysko

  14. Glycine conformers: a never-ending story?

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

    Malgorzata Biczysko

  15. Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

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

    Malgorzata Biczysko

  16. Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study

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

    Malgorzata Biczysko

  17. Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

    Article • January 2013, Springer Science + Business Media

    Malgorzata Biczysko

  18. Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene‐Based π‐Conjugated Chromophores

    Article • Chemistry - A European Journal, December 2012, Wiley

    Malgorzata Biczysko, Dr Andrea Pucci

  19. Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

    Article • Theoretical Chemistry Accounts, April 2012, Springer Science + Business Media

    Malgorzata Biczysko

  20. General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

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

    Malgorzata Biczysko

  21. Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case

    Article • Journal of Molecular Structure, February 2012, Elsevier

    Malgorzata Biczysko

  22. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Malgorzata Biczysko

  23. Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Malgorzata Biczysko

  24. Time‐Independent Approach to Vibrational Spectroscopies

    Article • October 2011, Wiley

    Malgorzata Biczysko

  25. Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems

    Article • October 2011, Wiley

    Malgorzata Biczysko

  26. Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model

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

    Malgorzata Biczysko

  27. Reinvestigation of spectroscopic properties for ammonia–hydrogen halide complexes from Car–Parrinello Molecular Dynamics

    Article • Chemical Physics Letters, September 2011, Elsevier

    Malgorzata Biczysko

  28. Toward anharmonic computations of vibrational spectra for large molecular systems

    Article • International Journal of Quantum Chemistry, August 2011, Wiley

    Malgorzata Biczysko

  29. Noncovalent Interactions in the Gas Phase: The Anisole–Phenol Complex

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

    Malgorzata Biczysko

  30. ChemInform Abstract: Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon‐Centered Radicals

    Article • ChemInform, April 2011, Wiley

    Malgorzata Biczysko

  31. Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)

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

    Malgorzata Biczysko

  32. Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches

    Article • The Journal of Physical Chemistry B, August 2010, American Chemical Society (ACS)

    Nadia Rega, Malgorzata Biczysko

  33. Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

    Article • Journal of Chemical Theory and Computation, June 2010, American Chemical Society (ACS)

    Malgorzata Biczysko

  34. Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation

    Article • ChemPhysChem, June 2010, Wiley

    Malgorzata Biczysko

  35. General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

    Article • Journal of Chemical Theory and Computation, March 2010, American Chemical Society (ACS)

    Malgorzata Biczysko

  36. Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations

    Article • Journal of Chemical Theory and Computation, February 2010, American Chemical Society (ACS)

    Malgorzata Biczysko

  37. Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical

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

    Malgorzata Biczysko

  38. Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer

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

    Malgorzata Biczysko

  39. Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes

    Article • January 2010, Elsevier

    Malgorzata Biczysko

  40. The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System

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

    Malgorzata Biczysko

  41. Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2

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

    Malgorzata Biczysko, Professor António Joaquim de Campos Varandas

  42. Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals

    Article • Chemical Physics Letters, June 2009, Elsevier

    Malgorzata Biczysko

  43. First principle simulation of vibrationally resolved A2<...

    Article • Chemical Physics Letters, March 2009, Elsevier

    Malgorzata Biczysko

  44. Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

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

    Malgorzata Biczysko

  45. Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon‐Centered Radicals

    Article • January 2009, Wiley

    Malgorzata Biczysko

  46. Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case

    Article • The Journal of Chemical Physics, June 2008, American Institute of Physics

    Malgorzata Biczysko

  47. The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states

    Article • Chemical Physics, May 2008, Elsevier

    Malgorzata Biczysko

  48. Isotopomeric Conformational Changes in the Anisole−Water Complex:  New Insights from HR-UV Spectroscopy and Theoretical Studies

    Article • The Journal of Physical Chemistry A, November 2007, American Chemical Society (ACS)

    Malgorzata Biczysko

  49. On the properties of microsolvated molecules in the ground (S) and excited (S1) states: The anisole-ammonia 1:1 complex

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

    Malgorzata Biczysko

  50. Accurate MRCI study of ground-state N2H2 potential energy surface

    Article • Chemical Physics Letters, June 2006, Elsevier

    Malgorzata Biczysko, Professor António Joaquim de Campos Varandas

  51. Renner–Teller interactions coupled to large spin–orbit splittings: The BrCN+ case

    Article • Chemical Physics Letters, November 2005, Elsevier

    Malgorzata Biczysko

  52. Computational Study of the Adsorption Energetics and Vibrational Wavenumbers of NH3 Adsorbed on the Ni(111) Surface

    Article • The Journal of Physical Chemistry B, April 2005, American Chemical Society (ACS)

    Malgorzata Biczysko

  53. Variational calculations of HBN energy levels in the X 2Π and A 2Σ+ states

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Malgorzata Biczysko

  54. Theoretical study of anharmonic resonances in HBS+

    Article • Molecular Physics, December 2002, Taylor & Francis

    Malgorzata Biczysko

  55. Proton transfer in strongly hydrogen-bonded molecular complexes: matrix effects

    Article • Journal of Molecular Structure, September 2002, Elsevier

    Malgorzata Biczysko

  56. Accuracy of Theoretical Potential Energy Profiles along Proton-Transfer Coordinate for XH−NH3(X = F, Cl, Br) Hydrogen-Bonded Complexes

    Article • The Journal of Physical Chemistry A, March 2002, American Chemical Society (ACS)

    Malgorzata Biczysko

  57. Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X 2Π state of HCP+ and DCP+Electronic supplementary information (ESI) available: Expansion coefficients of the PESs (Table). See http://www.rsc.org/suppdata/cp/...

    Article • Physical Chemistry Chemical Physics, January 2002, Royal Society of Chemistry

    Malgorzata Biczysko

  58. Solvent effect on hydrogen bonded ammonia–hydrogen halide complexes: continuum medium versus cluster models

    Article • Computers & Chemistry, May 2000, Elsevier

    Malgorzata Biczysko

  59. The influence of water molecules on the proton position in H3N–HX (X=F, Cl, Br) complexes

    Article • Chemical Physics Letters, November 1999, Elsevier

    Malgorzata Biczysko