Publications
Selected papers
- 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
- 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
- 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, https://doi.org/10.1107/S2059798319015122 , 2020
- 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
- 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
- M. Biczysko, J. Bloino, C. Puzzarini “Computational challenges for astrochemistry” WIREs Comput Mol Sci e1349. doi: 10.1002/wcms.1349, 2018
- 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
- 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
- V. Barone, M. Biczysko, C. Puzzarini “Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules” Acc. Chem. Res. 48, 1413–1422, 2015
- 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
- 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
- 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
- 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
- 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
- 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