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Selected papers

  1. L. Wang, H. Kruse, O. V. Sobolev, N. W. Moriarty, M. P. Waller, P. V. Afonine, M. Biczysko “Real-space quantum-based refinement for cryo-EM: Q|R#3” Acta Cryst. D, DOI: 10.1107/S2059798320013194, 2020
  2. Shu, Z. Jiang, M. Biczysko, “Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions” Journal of Molecular Modeling, 26(6), 129, 2020
  3. Zheng, M. Biczysko, Y. Xu, N. W. Moriarty, H. Kruse, A. Urzhumtsev, M. P. Waller and P. V. Afonine, “Including crystallographic symmetry in quantum-based refinement: Q|R#2” Acta Cryst. D76, 41-50, , 2020
  4. H. Zhang, J. Krupa, M. Wierzejewska, M. Biczysko, “The Role of Dispersion and Anharmonic Corrections in Conformational Analysis of Flexible Molecules: the Allyl Group Rotamerization of Matrix Isolated Safrole” Phys. Chem. Chem. Phys. DOI: 10.1039/C9CP00926D, 2019
  5. Z. Jiang, M. Biczysko, N. W. Moriarty “Accurate geometries for “mountain pass” regions of the Ramachandran plot using quantum chemical calculations” Proteins: Structure, Function, and Bioinformatics, 86, 273-278, 2018
  6. M. Biczysko, J. Bloino, C. Puzzarini “Computational challenges for astrochemistry” WIREs Comput Mol Sci e1349. doi: 10.1002/wcms.1349, 2018
  7. J Bloino, A Baiardi, M Biczysko “Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview” International Journal of Quantum Chemistry, 116, 1543–1574, 2016
  8. J. Bloino, M. Biczysko, V. Barone “Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism and Raman Optical Activity” J. Phys. Chem. A 119, 11862−11874, 2015
  9. V. Barone, M. Biczysko, C. Puzzarini “Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules” Acc. Chem. Res. 48, 1413–1422, 2015
  10. T Fornaro, I Carnimeo, M Biczysko “Towards Feasible and Comprehensive Computational Protocol for Simulation of the Spectroscopic Properties of Large Molecular Systems: The Anharmonic Infrared Spectrum of Uracil in the Solid State by Reduced Dimensionality/Hybrid VPT2 Approach” J. Phys. Chem. A 119, 5313–5326, 2015
  11. V. Barone, M. Biczysko, J. Bloino, C. Puzzarini “Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine” Phys. Chem. Chem. Phys 15, 10094-10111, 2013
  12. J. Bloino, M. Biczysko, V. Barone “General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies”, J. Chem. Theory Comput. 8, 1015–1036, 2012
  13. V. Barone, M. Biczysko, J. Bloino, M. Borkowska-Panek, I. Carnimeo, P. Panek “Toward anharmonic computations of vibrational spectra for large molecular systems”, Int. J. Quantum Chem., 112, 2185-2200, 2012
  14. M. Biczysko, P. Panek, G. Scalmani, J. Bloino, V. Barone, “Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies” J. Chem. Theory Comput. 6, 2115-2125, 2010
  15. J. Bloino, M. Biczysko, F. Santoro, V. Barone “General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra”, J. Chem. Theory Comput. 6, 1256-1274, 2010


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