Malgorzata Biczysko


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90 Accurate Vibrational−Rotational Parameters and Infrared Intensities of 1‑Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study, A. Pietropolli Charmet, P. Stoppa, S. Giorgianni, J. Bloino, N. Tasinato, I. Carnimeo, M. Biczysko, and C. Puzzarini, Journal of Physical Chemistry A 121, pp 3305–3317 (2017) DOI: 10.1021/acs.jpca.7b02060

89 A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene, M. H. Palmer, S. Vrønning Hoffmann, N. C. Jones, M. Coreno, M. de Simone, C. Grazioli, K. A. Peterson, A. Baiardi, T. Zhang, and M. Biczysko, Journal of Chemical Physics 146, 174301 (2017) doi: DOI: 10.1063/1.4981919

88 A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene, M. H Palmer, M. Coreno, M. De Simone, S. Vrønning Hoffmann, N. C Jones, C. Grazioli, K. A Peterson, A. Baiardi, T. Zhang, M. Biczysko, Jounal of Chemical Physics 146, 084302, 2017 DOI: 10.1063/1.4975672

87 Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview, Bloino, J.; Baiardi, A.; Biczysko, M.; International Journal of Quantum Chemistry 116, 1543–1574, 2016 DOI: 10.1002/qua.25188

86 Challenges facing an understanding of the nature of low-energy excited states in photosynthesis, J. R. Reimers, M. Biczysko, D. Bruce, D. F. Coker, T. J. Frankcombe, H. Hashimoto, J. Hauer, R. Jankowiak, T. Kramer, J. Linnanto, F. Mamedov, F. Müh, M. Rätsep, T. Renger, S. Styring, J. Wan, Z. Wang, Z.-Y. Wang-Otomo, Y.-X. Weng, C. Yang, J.-P. Zhang, A. Freiberg, E. Krausz; Biochimica et Biophysica Acta (BBA)-Bioenergetics 1857, 1627-1640, 2016, DOI: 10.1016/j.bbabio.2016.06.010

85 Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects, Hodecker, M.; Biczysko, M.; Dreuw, A.; Barone, V. ; Journal of Chemical Theory and Computation 12, 2820 2016, DOI: 10.1021/acs.jctc.6b00121

84  Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene, Palmer, M.H., Ridley, T., Hoffmann, Sø.V., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Zhang, T., Biczysko, M., Baiardi, A., Peterson, K.; Journal of Chemical Physics 144, 204305, 2016, DOI:10.1063/1.4949548
83 Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene, Palmer, M.H., Ridley, T., Hoffmann, Sø.V., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Zhang, T., Biczysko, M., Baiardi, A., Peterson, K. ; Journal of Chemical Physics 144, 124302 2016, DOI:10.1063/1.4944078

82 Reliable Vibrational Wavenumbers for C= O and NH Stretchings of Isolated and Hydrogen-bonded Nucleic Acid Bases Fornaro, T., Biczysko, M., Bloino, J., Barone, V. ; Physical Chemistry Chemical Physics 17 , 8479 2016 , DOI:10.1039/c5cp07386c

81 Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity Bloino, J., Biczysko, M., Barone, V. ; Journal of Physical Chemistry A 119 , 11862, 2015 , DOI:10.1021/acs.jpca.5b1006

80 Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes Barone, V., Biczysko, M., Latouche, C., Pasti, A. ; Theoretical Chemistry Accounts 134 , 145 2015 , DOI:10.1007/s00214-015-1753-0

79 Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations Palmer, M.H., Ridley, T., Hoffmann, Sø.V., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Zhang, T., Biczysko, M., Baiardi, A., Peterson, K. ; Journal of Chemical Physics 143 , 164303 2015 , DOI:10.1063/1.4933419

78 Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2′-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States Kvapilová, H., Vlček, A., Barone, V., Biczysko, M., Záliš, S. ; Journal of Physical Chemistry A 119 , 10137 2015 , DOI:10.1021/acs.jpca.5b07585

77 Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate) Barone, V., Bellina, F., Biczysko, M., Bloino, J., Fornaro, T., Latouche, C., Lessi, M., Marianetti, G., Minei, P., Panattoni, A., Pucci, A. ; Physical Chemistry Chemical Physics 17 , 26710 2015 , DOI:10.1039/c5cp03047a

76 CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study Barone, V., Biczysko, M., Bloino, J., Cimino, P., Penocchio, E., Puzzarini, C. ; Journal of Chemical Theory and Computation 11 , 4342 2015 , DOI:10.1021/acs.jctc.5b00580

75 Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations Najbauer, E.E., Bazsó, G., Apóstolo, R., Fausto, R., Biczysko, M., Barone, V., Tarczay, G. ; Journal of Physical Chemistry B 119 , 10496 2015 , DOI:10.1021/acs.jpcb.5b05768

74 Toward 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 the reduced dimensionality/hybrid VPT2 approach Fornaro, T., Carnimeo, I., Biczysko, M. ; Journal of Physical Chemistry A 119 , 5313 2015 , DOI: 10.1021/jp510101y

73 Microsolvation of 2-thiouracil: Molecular structure and spectroscopic parameters of the thiouracil-water complex Puzzarini, C., Biczysko, M. ; Journal of Physical Chemistry A 119 , 5386 2015 , DOI: 10.1021/jp510511d

72 Quantum chemistry meets spectroscopy for astrochemistry: Increasing complexity toward prebiotic molecules Barone, V., Biczysko, M., Puzzarini, C. ; Accounts of Chemical Research 48 , 1413 2015 , DOI:10.1021/ar5003285

71 Hydrogen-bonding effects on infrared spectra from anharmonic computations: Uracil-water complexes and uracil dimers Fornaro, T., Burini, D., Biczysko, M., Barone, V. ; Journal of Physical Chemistry A 119 , 4224 2015 , DOI:10.1021/acs.jpca.5b01561

70 Computational Spectroscopy Tools for Molecular Structure Analysis Puzzarini, C., Biczysko, M. ; Structure Elucidation in Organic Chemistry: The Search for the Right Tools , 27 2015 , DOI: 10.1002/9783527664610.ch2

69 Conformational switching in pyruvic acid isolated in Ar and N2 matrixes: Spectroscopic analysis, anharmonic simulation, and tunneling Reva, I., M. Nunes, C., Biczysko, M., Fausto, R. ; Journal of Physical Chemistry A 119 , 2614 2015 , DOI: 10.1021/jp509578c

68 Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules Piccardo, M., Penocchio, E., Puzzarini, C., Biczysko, M., Barone, V. ; Journal of Physical Chemistry A 119 , 2058 2015 , DOI:10.1021/jp511432m

67 Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-draw tool Licari, D., Baiardi, A., Biczysko, M., Egidi, F., Latouche, C., Barone, V. ; Journal of Computational Chemistry 36 , 321 2015 , DOI:10.1002/jcc.23785

66 The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations Palmer, M.H., Ridley, T., Hoffmann, Sø.V., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Biczysko, M., Baiardi, A. ; Journal of Chemical Physics 142 , 134301 2015 , DOI:10.1063/1.4916120

65 Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations Palmer, M.H., Ridley, T., Hoffmann, Sø.V., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Biczysko, M., Baiardi, A., Limão-Vieira, P. ; Journal of Chemical Physics 142 , 134302 2015 , DOI:10.1063/1.4916121

64 Computational Tools for Structure, Spectroscopy and Thermochemistry Barone, V., Biczysko, M., Carnimeo, I. ; Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools , 249 2014 , DOI: 10.1002/9783527678211.ch10

63 A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a Barone, V., Biczysko, M., Borkowska-Panek, M., Bloino, J. ; ChemPhysChem 15 , 3355 2014 , DOI: 10.1002/cphc.201402300

62 Accurate spectroscopic characterization of protonated oxirane: A potential prebiotic species in titan’s atmosphere Puzzarini, C., Ali, A., Biczysko, M., Barone, V. ; Astrophysical Journal 792 , 118 2014 , DOI: 10.1088/0004-637X/792/2/118

61 A multifrequency virtual spectrometer for complex bio-organic systems: Vibronic and environmental effects on the UV/Vis spectrum of chlorophylla Barone, V., Biczysko, M., Borkowska-Panek, M., Bloino, J. ; ChemPhysChem , 2014 , DOI: 10.1002/cphc.201402300

60 Molecular structure and spectroscopic signatures of acrolein: Theory meets experiment Puzzarini, C., Penocchio, E., Biczysko, M., Barone, V. ; Journal of Physical Chemistry A 118 , 6648 2014 , DOI: 10.1021/jp503672g

59 Accurate molecular structures and infrared spectra of trans-2,3- dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane Barone, V., Biczysko, M., Bloino, J., Puzzarini, C. ; Journal of Chemical Physics 141 , 34107 2014 , DOI: 10.1063/1.4887357

58 Reprint of “Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases” Barone, V., Biczysko, M., Bloino, J., Carta, L., Pedone, A. ; Computational and Theoretical Chemistry 1040-1041 , 144 2014 , DOI: 10.1016/j.comptc.2014.05.004

57 Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore Lapini, A., Fabbrizzi, P., Piccardo, M., Di Donato, M., Lascialfari, L., Foggi, P., Cicchi, S., Biczysko, M., Carnimeo, I., Santoro, F., Cappelli, C., Righini, R. ; Physical Chemistry Chemical Physics 16 , 10059 2014 , DOI: 10.1039/c3cp54609h

56 Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: Nucleobases and their dimers Fornaro, T., Biczysko, M., Monti, S., Barone, V. ; Physical Chemistry Chemical Physics 16 , 10112 2014 , DOI: 10.1039/c3cp54724h

55 Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases Barone, V., Biczysko, M., Bloino, J., Carta, L., Pedone, A. ; Computational and Theoretical Chemistry 1037 , 35 2014 , DOI: 10.1016/j.comptc.2014.03.027

54 Accurate spectroscopic characterization of oxirane: A valuable route to its identification in titan’s atmosphere and the assignment of unidentified infrared bands Puzzarini, C., Biczysko, M., Bloino, J., Barone, V. ; Astrophysical Journal 785 , 107 2014 , DOI: 10.1088/0004-637X/785/2/107

53 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 Carta, L., Biczysko, M., Bloino, J., Licari, D., Barone, V. ; Physical Chemistry Chemical Physics 16 , 2897 2014 , DOI: 10.1039/c3cp50499a

52 Computational investigation on the spectroscopic properties of thiophene based europium β-diketonate complexes Greco, C., Moro, G., Bertini, L., Biczysko, M., Barone, V., Cosentino, U. ; Journal of Chemical Theory and Computation 10 , 767 2014 , DOI: 10.1021/ct400865b

51 Fully anharmonic IR and Raman spectra of medium-size molecular systems: Accuracy and interpretation Barone, V., Biczysko, M., Bloino, J. ; Physical Chemistry Chemical Physics 16 , 1759 2014 , DOI: 10.1039/c3cp53413h

50 Accurate characterization of the peptide linkage in the gas phase: A joint quantum-chemical and rotational spectroscopy study of the glycine dipeptide analogue Puzzarini, C., Biczysko, M., Barone, V., Largo, L., Peña, I., Cabezas, C., Alonso, J.L. ; Journal of Physical Chemistry Letters 5 , 534 2014 , DOI: 10.1021/jz402744a

49 An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane Charmet, A.P., Stoppa, P., Tasinato, N., Giorgianni, S., Barone, V., Biczysko, M., Bloino, J., Cappelli, C., Carnimeo, I., Puzzarini, C. ; Journal of Chemical Physics 139 , 164302 2013 , DOI: 10.1063/1.4825380

48 Accurate molecular structure and spectroscopic properties of nucleobases: A combined computational-microwave investigation of 2-thiouracil as a case study Puzzarini, C., Biczysko, M., Barone, V., Peña, I., Cabezas, C., Alonso, J.L. ; Physical Chemistry Chemical Physics 15 , 16965 2013 , DOI: 10.1039/c3cp52347k

47 Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds Carnimeo, I., Puzzarini, C., Tasinato, N., Stoppa, P., Charmet, A.P., Biczysko, M., Cappelli, C., Barone, V. ; Journal of Chemical Physics 139 , 74310 2013 , DOI: 10.1063/1.4817401

46 Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: The challenge of the conformational equilibrium in glycine Barone, V., Biczysko, M., Bloino, J., Puzzarini, C. ; Physical Chemistry Chemical Physics 15 , 10094 2013 , DOI: 10.1039/c3cp50439e

45 Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical Barone, V., Biczysko, M., Bloino, J., Egidi, F., Puzzarini, C. ; Journal of Chemical Physics 138 , 234303 2013 , DOI: 10.1063/1.4810863

44 Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems Aguirre, N.F., Villarreal, P., Delgado-Barrio, G., Posada, E., Reyes, A., Biczysko, M., Mitrushchenkov, A.O., De Lara-Castells, M.P. ; Journal of Chemical Physics 138 , 184113 2013 , DOI: 10.1063/1.4803546

43 Characterization of the elusive conformers of glycine from state-of-the-art structural, thermodynamic, and spectroscopic computations: Theory complements experiment Barone, V., Biczysko, M., Bloino, J., Puzzarini, C. ; Journal of Chemical Theory and Computation 9 , 1533 2013 , DOI: 10.1021/ct3010672

42 Glycine conformers: A never-ending story? Barone, V., Biczysko, M., Bloino, J., Puzzarini, C. ; Physical Chemistry Chemical Physics 15 , 1358 2013 , DOI: 10.1039/c2cp43884d

41 Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores Prampolini, G., Bellina, F., Biczysko, M., Cappelli, C., Carta, L., Lessi, M., Pucci, A., Ruggeri, G., Barone, V. ; Chemistry – A European Journal 19 , 1996 2013 , DOI: 10.1002/chem.201203672

40 Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments Barone, V., Baiardi, A., Biczysko, M., Bloino, J., Cappelli, C., Lipparini, F. ; Physical Chemistry Chemical Physics 14 , 12404 2012 , DOI: 10.1039/c2cp41006k

39 Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs Dargiewicz, M., Biczysko, M., Improta, R., Barone, V. ; Physical Chemistry Chemical Physics 14 , 8981 2012 , DOI: 10.1039/c2cp23890j

38 Toward anharmonic computations of vibrational spectra for large molecular systems Barone, V., Biczysko, M., Bloino, J., Borkowska-Panek, M., Carnimeo, I., Panek, P. ; International Journal of Quantum Chemistry 112 , 2185 2012 , DOI: 10.1002/qua.23224

37 General perturbative approach for spectroscopy, thermodynamics, and kinetics: Methodological background and benchmark studies Bloino, J., Biczysko, M., Barone, V. ; Journal of Chemical Theory and Computation 8 , 1015 2012 , DOI: 10.1021/ct200814m

36 Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case Biczysko, M., Bloino, J., Carnimeo, I., Panek, P., Barone, V. ; Journal of Molecular Structure 1009 , 74 2012 , DOI: 10.1016/j.molstruc.2011.10.012

35 Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case Biczysko, M., Bloino, J., Brancato, G., Cacelli, I., Cappelli, C., Ferretti, A., Lami, A., Monti, S., Pedone, A., Prampolini, G., Puzzarini, C., Santoro, F., Trani, F., Villani, G. ; Theoretical Chemistry Accounts 131 , 1201 2012 , DOI: 10.1007/s00214-012-1201-3

34 Accurate anharmonic vibrational frequencies for uracil: The performance of composite schemes and hybrid CC/DFT model Puzzarini, C., Biczysko, M., Barone, V. ; Journal of Chemical Theory and Computation 7 , 3702 2011 , DOI: 10.1021/ct200552m

33 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems Biczysko, M., Bloino, J., Santoro, F., Barone, V. ; Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems , 361 2011 , DOI: 10.1002/9781118008720.ch8

32 Time-Independent Approach to Vibrational Spectroscopies Cappelli, C., Biczysko, M. ; Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems , 309 2011 , DOI: 10.1002/9781118008720.ch7

31 Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: The case of glycine@Si(100) Carnimeo, I., Biczysko, M., Bloino, J., Barone, V. ; Physical Chemistry Chemical Physics 13 , 16713 2011 , DOI: 10.1039/c1cp21636h

30 Reinvestigation of spectroscopic properties for ammonia-hydrogen halide complexes from Car-Parrinello Molecular Dynamics Panek, P., Biczysko, M., Latajka, Z. ; Chemical Physics Letters 514 , 44 2011 , DOI: 10.1016/j.cplett.2011.08.060

29 Noncovalent interactions in the gas phase: The anisole-phenol complex Pietraperzia, G., Pasquini, M., Mazzoni, F., Piani, G., Becucci, M., Biczysko, M., Michalski, D., Bloino, J., Barone, V. ; Journal of Physical Chemistry A 115 , 9603 2011 , DOI: 10.1021/jp200444a

28 Integrated experimental and computational spectroscopy study on π-stacking interaction: The anisole dimer Schiccheri, N., Pasquini, M., Piani, G., Pietraperzia, G., Becucci, M., Biczysko, M., Bloino, J., Barone, V. ; Physical Chemistry Chemical Physics 12 , 13547 2010 , DOI: 10.1039/c002992k

27 Magnetic properties of nitroxide spin probes: Reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches Pavone, M., Biczysko, M., Rega, N., Barone, V. ; Journal of Physical Chemistry B 114 , 11509 2010 , DOI: 10.1021/jp102232c

26 Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: Analytic second derivatives and benchmark studies Biczysko, M., Panek, P., Scalmani, G., Bloino, J., Barone, V. ; Journal of Chemical Theory and Computation 6 , 2115 2010 , DOI: 10.1021/ct100212p

25 Environmental effects in computational spectroscopy: Accuracy and interpretation Pedone, A., Biczysko, M., Barone, V. ; ChemPhysChem 11 , 1812 2010 , DOI: 10.1002/cphc.200900976

24 General approach to compute vibrationally resolved one-photon electronic spectra Bloino, J., Biczysko, M., Santoro, F., Barone, V. ; Journal of Chemical Theory and Computation 6 , 1256 2010 , DOI: 10.1021/ct9006772

23 Accurate harmonic/anharmonic vibrational frequencies for open-shell systems: Performances of the B3LYP/N07D model for semirigid free radicals benchmarked by CCSD(T) computations Puzzarini, C., Biczysko, M., Barone, V. ; Journal of Chemical Theory and Computation 6 , 828 2010 , DOI: 10.1021/ct900594h

22 Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical Barone, V., Bloino, J., Biczysko, M. ; Physical Chemistry Chemical Physics 12 , 1092 2010 , DOI: 10.1039/b915246f

21 Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon-Centered Radicals Barone, V., Biczysko, M., Cimino, P. ; Carbon-Centered Free Radicals and Radical Cations: Structure, Reactivity, and Dynamics , 105 2010 , DOI: 10.1002/9780470584118.ch6

20 The gas phase anisole dimer: A combined high-resolution spectroscopy and computational study of a stacked molecular system Pietraperzia, G., Pasquini, M., Schiccheri, N., Piani, G., Becucci, M., Castellucci, E., Biczysko, M., Bloino, J., Barone, V. ; Journal of Physical Chemistry A 113 , 14343 2009 , DOI: 10.1021/jp903236z

19 Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2 H2 Poveda, L.A., Biczysko, M., Varandas, A.J.C. ; Journal of Chemical Physics 131 , 44309 2009 , DOI: 10.1063/1.3176512

18 Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals Biczysko, M., Panek, P., Barone, V. ; Chemical Physics Letters 475 , 105 2009 , DOI: 10.1016/j.cplett.2009.05.030

17 First principle simulation of vibrationally resolved A2 B1 ← over(X, ̃)2 A1 electronic transition of phenyl radical Biczysko, M., Bloino, J., Barone, V. ; Chemical Physics Letters 471 , 143 2009 , DOI: 10.1016/j.cplett.2009.01.082

16 Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems Barone, V., Bloino, J., Biczysko, M., Santoro, F. ; Journal of Chemical Theory and Computation 5 , 540 2009 , DOI: 10.1021/ct8004744

15 Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case Bloino, J., Biczysko, M., Crescenzi, O., Barone, V. ; Journal of Chemical Physics 128 , 244105 2008 , DOI: 10.1063/1.2943140

14 The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states Barone, V., Biczysko, M., Pavone, M. ; Chemical Physics 346 , 247 2008 , DOI: 10.1016/j.chemphys.2008.02.036

13 Isotopomeric conformational changes in the anisole-water complex: New insights from HR-UV spectroscopy and theoretical studies Pasquini, M., Schiccheri, N., Piani, G., Pietraperzia, G., Becucci, M., Biczysko, M., Pavone, M., Barone, V. ; Journal of Physical Chemistry A 111 , 12363 2007 , DOI: 10.1021/jp0757558

12 On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex Biczysko, M., Piani, G., Pasquini, M., Schiccheri, N., Pietraperzia, G., Becucci, M., Pavone, M., Barone, V. ; Journal of Chemical Physics 127 , 144303 2007 , DOI: 10.1063/1.2767265

11 Predicting catalysis: Understanding ammonia synthesis from first-principles calculations Hellman, A., Baerends, E.J., Biczysko, M., Bligaard, T., Christensen, C.H., Clary, D.C., Dahl, S., Van Harrevelt, R., Honkala, K., Jonsson, H., Kroes, G.J., Luppi, M., Manthe, U., Nørskov, J.K., Olsen, R.A., Rossmeisl, J., Skúlason, E., Tautermann, C.S., Varandas, A.J.C., Vincent, J.K. ; Journal of Physical Chemistry B 110 , 17719 2006 , DOI: 10.1021/jp056982h

10 Accurate MRCI study of ground-state N2H2 potential energy surface Biczysko, M., Poveda, L.A., Varandas, A.J.C. ; Chemical Physics Letters 424 , 46 2006 , DOI: 10.1016/j.cplett.2006.04.073

9 Renner-Teller interactions coupled to large spin-orbit splittings: The BrCN+ case Biczysko, M., Tarroni, R. ; Chemical Physics Letters 415 , 223 2005 , DOI: 10.1016/j.cplett.2005.09.004

8 Computational study of the adsorption energetics and vibrational wavenumbers of NH3 adsorbed on the Ni(111) surface Kurten, T., Biczysko, M., Rajamäki, T., Laasonen, K., Halonen, L. ; Journal of Physical Chemistry B 109 , 8954 2005 , DOI: 10.1021/jp044326w

7 Variational calculations of HBN energy levels in the X 2Π and A 2Σ+ states Biczysko, M., Tarroni, R., Carter, S. ; Journal of Chemical Physics 119 , 4197 2003 , DOI: 10.1063/1.1594174

6 Theoretical study of anharmonic resonances in HBS+ Biczysko, M., Tarroni, R. ; Molecular Physics 100 , 3667 2002 , DOI: 10.1080/00268970210161467

5 Proton transfer in strongly hydrogen-bonded molecular complexes: Matrix effects Barnes, A.J., Latajka, Z., Biczysko, M. ; Journal of Molecular Structure 614 , 11 2002 , DOI: 10.1016/S0022-2860(02)00232-6

4 Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X2∏ state of HCP+ and DCP+ Biczysko, M., Tarroni, R. ; Physical Chemistry Chemical Physics 4 , 708 2002 , DOI: 10.1039/b107282j

3 Accuracy of theoretical potential energy profiles along proton-transfer coordinate for XH-NH3 (X = F, Cl, Br) hydrogen-bonded complexes Biczysko, M., Latajka, Z. ; Journal of Physical Chemistry A 106 , 3197 2002 , DOI: 10.1021/jp013891l

2 Solvent effect on hydrogen bonded ammonia-hydrogen halide complexes: Continuum medium versus cluster models Abkowicz-Bieńko, A., Biczysko, M., Latajka, Z. ; Computers and Chemistry 24 , 303 2000 , DOI:

1 The influence of water molecules on the proton position in H3N-HX (X=F, Cl, Br) complexes Biczysko, M., Latajka, Z. ; Chemical Physics Letters 313 , 366 1999 , DOI:

BOOK CHAPTERS
1. J. Bloino, M. Biczysko “IR and Raman Spectroscopies beyond the Harmonic Approximation: The Second-Order Vibrational Perturbation Theory Formulation”, in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2015, http://www.sciencedirect.com/science/article/pii/B978012409547210931X, ISBN: 978-0-12-409547-2
2. C. Puzzarini, M. Biczysko “Computational spectroscopy tools for molecular structure analysis” in Structure Elucidation in Organic Chemistry: The Search for the Right Tools, M. Cid and J. Bravo (Eds.), Willey, 2015. pp 27-64. ISBN: 978-3-527-33336-3
3. V. Barone, M. Biczysko, I. Carnimeo “Computational tools for Structure, Spectroscopy and Thermochemistry”. in Understanding Organometallic Reaction Mechanisms and Catalysis: Computational and Experimental Tools, P. V. Ananikov (Ed.), Wiley-VCH, 2014, pp 249-320. ISBN 978-3-527-33562-6
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