BICZYSKO MALGORZATA AGNIESZKA
Department College of Science
Title professor
Email biczysko@shu.edu.cn
Visitor Count 1404
Publications
 

Rätsep, M., Linnanto, J.M., Muru, R., Biczysko, M., Reimers, J.R., Freiberg, A.


Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1Qy and 1Qx electronic transitions of pheophytin a(2019) 151 (16), art. no. 165102, . DOI: 10.1063/1.5116265


 


Bermúdez-García, J.M., García-Fernández, A., Andrada-Chacón, A., Sánchez-Benítez, J., Ren, W., Hu, S., Gu, T., Xiang, H., Biczysko, M., Castro-García, S., Sánchez-Andújar, M., Stroppa, A., Señarís-Rodríguez, M.A.


Pressure-induced reversible framework rearrangement and increased polarization in the polar [NH4][Cd(HCOO)3] hybrid perovskite(2019) 6 (9), pp. 2379-2386. DOI: 10.1039/c9qi00749k


 


Bil, A., Gregoliński, J., Biczysko, M.


Internal Hydrogen Bond Influences the Formation of [2+2] Schiff Base Macrocycle: Open-Chain Vs. Hemiaminal and Macrocycle Forms(2019) 2019 (12), pp. 2243-2252. DOI: 10.1002/ejoc.201801811


 


Zhang, H., Krupa, J., Wierzejewska, M., Biczysko, M.


The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules: The allyl group rotamerization of matrix isolated safrole(2019) 21 (16), pp. 8352-8364. DOI: 10.1039/c9cp00926d


 


Bacic, Z., Benoit, D., Biczysko, M., Bowman, J., Bradforth, S., Burd, T., Chambaud, G., Clary, D., Crépin, C., Dracinsky, M., Felker, P., Fischer, I., Gianturco, F., Hochlaf, M., Kouril, K., Kratochvilova, I., Liu, C., McCoy, A., Miyazaki, J., Mouhib, H., Richardson, J., Slaviček, P., Stoecklin, T., Szalewicz, K., van der Avoird, A., Zehnacker-Rentien, A.


Molecules in confinement in clusters, quantum solvents and matrices: general discussion(2018) 212, pp. 569-601. DOI: 10.1039/c8fd90053a


 


Degli Esposti, C., Dore, L., Puzzarini, C., Biczysko, M., Bloino, J., Bizzocchi, L., Lattanzi, V., Grabow, J.-U.


Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states(2018) 615, art. no. A176, . DOI: 10.1051/0004-6361/201832741


 


Biczysko, M., Bloino, J., Puzzarini, C.


Computational challenges in Astrochemistry(2018) 8 (3), art. no. e1349, . DOI: 10.1002/wcms.1349


 


Jiang, Z., Biczysko, M., Moriarty, N.W.


Accurate geometries for “Mountain pass” regions of the Ramachandran plot using quantum chemical calculations(2018) 86 (3), pp. 273-278. DOI: 10.1002/prot.25451


 


Biczysko, M., Krupa, J., Wierzejewska, M.


Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light(2018) 212, pp. 421-441. DOI: 10.1039/c8fd00094h


 


Bil, A., Latajka, Z., Biczysko, M.


Hydrogen detachment driven by a repulsive 1πσ state-an electron localization function study of 3-amino-1,2,4-triazole(2018) 20 (7), pp. 5210-5216. DOI: 10.1039/c7cp06744e


 


Palmer, M.H., Biczysko, M., Peterson, K.A., Stapleton, C.S., Wells, S.P.


Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study(2017) 121 (41), pp. 7917-7924. DOI: 10.1021/acs.jpca.7b08399


 


Palmer, M.H., Biczysko, M., Baiardi, A., Coreno, M., De Simone, M., Grazioli, C., Hoffmann, Sø.V., Jones, N.C., Peterson, K.A.


The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations(2017) 147 (7), art. no. 074305, . DOI: 10.1063/1.4998150


 


Puzzarini, C., Biczysko, M., Peterson, K.A., Francisco, J.S., Linguerri, R.


Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification(2017) 147 (2), art. no. 024302, . DOI: 10.1063/1.4990437


 


Palmer, M.H., Hoffmann, S.V., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Peterson, K.A., Baiardi, A., Zhang, T., Biczysko, M.


A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene(2017) 146 (17), art. no. 174301, . DOI: 10.1063/1.4981919


 


Pietropolli Charmet, A., Stoppa, P., Giorgianni, S., Bloino, J., Tasinato, N., Carnimeo, I., Biczysko, M., Puzzarini, C.


Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study(2017) 121 (17), pp. 3305-3317. DOI: 10.1021/acs.jpca.7b02060


 


Palmer, M.H., Coreno, M., De Simone, M., Hoffmann, S.V., Jones, N.C., Grazioli, C., Peterson, K.A., Baiardi, A., Zhang, T., Biczysko, M.


A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene(2017) 146 (8), art. no. 084302, . DOI: 10.1063/1.4975672


 


Bloino, J., Baiardi, A., Biczysko, M.


Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview(2016) 116 (21), pp. 1543-1574. DOI: 10.1002/qua.25188


 


Reimers, J.R., Biczysko, M., Bruce, D., Coker, D.F., Frankcombe, T.J., Hashimoto, H., Hauer, J., Jankowiak, R., Kramer, T., Linnanto, J., Mamedov, F., Müh, F., Rätsep, M., Renger, T., Styring, S., Wan, J., Wang, Z., Wang-Otomo, Z.-Y., Weng, Y.-X., Yang, C., Zhang, J.-P., Freiberg, A., Krausz, E.


Challenges facing an understanding of the nature of low-energy excited states in photosynthesis(2016) 1857 (9), pp. 1627-1640. DOI: 10.1016/j.bbabio.2016.06.010


 


Hodecker, M., Biczysko, M., Dreuw, A., Barone, V.


Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects(2016) 12 (6), pp. 2820-2833. DOI: 10.1021/acs.jctc.6b00121


 


Palmer, M.H., Ridley, T., Vrønning Hoffmann, Sø., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Zhang, T., Biczysko, M., Baiardi, A., Peterson, K.A.


Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene(2016) 144 (20), art. no. 204305, . DOI: 10.1063/1.4949548


 


Piccardo, M., Penocchio, E., Puzzarini, C., Biczysko, M., Barone, V.


Erratum: Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules(Journal of Physical Chemistry A (2015) 119 (2058-2082) 10.1021/jp511432m)(2016) 120 (20), p. 3754. DOI: 10.1021/acs.jpca.6b04648


 


Palmer, M.H., Ridley, T., Vrønning Hoffmann, Sø., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Zhang, T., Biczysko, M., Baiardi, A., Peterson, K.A.


Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene(2016) 144 (12), art. no. 124302, . DOI: 10.1063/1.4944078


 


Fornaro, T., Biczysko, M., Bloino, J., Barone, V.


Reliable vibrational wavenumbers for CO and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases(2016) 18 (12), pp. 8479-8490. DOI: 10.1039/c5cp07386c


 


Bloino, J., Biczysko, M., Barone, V.


Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity(2015) 119 (49), pp. 11862-11874. DOI: 10.1021/acs.jpca.5b10067


 


Barone, V., Biczysko, M., Latouche, C., Pasti, A.


Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes(2015) 134 (12), art. no. 145, pp. 1-14. DOI: 10.1007/s00214-015-1753-0


 


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.


Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations(2015) 143 (16), art. no. 164303, . DOI: 10.1063/1.4933419


 


Kvapilová, H., Vlček, A., Barone, V., Biczysko, M., Záliš, S.


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(2015) 119 (40), pp. 10137-10146. DOI: 10.1021/acs.jpca.5b07585


 


Barone, V., Bellina, F., Biczysko, M., Bloino, J., Fornaro, T., Latouche, C., Lessi, M., Marianetti, G., Minei, P., Panattoni, A., Pucci, A.


Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)(2015) 17 (40), pp. 26710-26723. DOI: 10.1039/c5cp03047a


 


Barone, V., Biczysko, M., Bloino, J., Cimino, P., Penocchio, E., Puzzarini, C.


CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study(2015) 11 (9), pp. 4342-4363. DOI: 10.1021/acs.jctc.5b00580


 


Najbauer, E.E., Bazsó, G., Apóstolo, R., Fausto, R., Biczysko, M., Barone, V., Tarczay, G.


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(2015) 119 (33), pp. 10496-10510. DOI: 10.1021/acs.jpcb.5b05768


 


Puzzarini, C., Biczysko, M.


Microsolvation of 2-thiouracil: Molecular structure and spectroscopic parameters of the thiouracil-water complex(2015) 119 (21), pp. 5386-5395. DOI: 10.1021/jp510511d


 


Fornaro, T., Carnimeo, I., Biczysko, M.


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(2015) 119 (21), pp. 5313-5326. DOI: 10.1021/jp510101y


 


Barone, V., Biczysko, M., Puzzarini, C.


Quantum chemistry meets spectroscopy for astrochemistry: Increasing complexity toward prebiotic molecules(2015) 48 (5), pp. 1413-1422. DOI: 10.1021/ar5003285


 


Fornaro, T., Burini, D., Biczysko, M., Barone, V.


Hydrogen-bonding effects on infrared spectra from anharmonic computations: Uracil-water complexes and uracil dimers(2015) 119 (18), pp. 4224-4236. DOI: 10.1021/acs.jpca.5b01561


 


Puzzarini, C., Biczysko, M.


Computational Spectroscopy Tools for Molecular Structure Analysis(2015) 9783527333363, pp. 27-64. DOI: 10.1002/9783527664610.ch2


 


Palmer, M.H., Ridley, T., Hoffmann, Sø.V., Jones, N.C., Coreno, M., De Simone, M., Grazioli, C., Biczysko, M., Baiardi, A.


The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations(2015) 142 (13), art. no. 134301, . DOI: 10.1063/1.4916120


 


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.


Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations(2015) 142 (13), art. no. 134302, . DOI: 10.1063/1.4916121


 


Reva, I., M. Nunes, C., Biczysko, M., Fausto, R.


Conformational switching in pyruvic acid isolated in Ar and N2 matrixes: Spectroscopic analysis, anharmonic simulation, and tunneling(2015) 119 (11), pp. 2614-2627. DOI: 10.1021/jp509578c


 


Piccardo, M., Penocchio, E., Puzzarini, C., Biczysko, M., Barone, V.


Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules(2015) 119 (10), pp. 2058-2082. DOI: 10.1021/jp511432m


 


Licari, D., Baiardi, A., Biczysko, M., Egidi, F., Latouche, C., Barone, V.


Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-draw tool(2015) 36 (5), pp. 321-334. DOI: 10.1002/jcc.23785


 


Barone, V., Biczysko, M., Carnimeo, I.


Computational Tools for Structure, Spectroscopy and Thermochemistry(2014) 9783527335626, pp. 249-320.DOI: 10.1002/9783527678211.ch10


 


Barone, V., Biczysko, M., Borkowska-Panek, M., Bloino, J.


A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a(2014) 15 (15), pp. 3355-3364. DOI: 10.1002/cphc.201402300


 


Puzzarini, C., Ali, A., Biczysko, M., Barone, V.


Accurate spectroscopic characterization of protonated oxirane: A potential prebiotic species in titan's atmosphere(2014) 792 (2), art. no. 118, . DOI: 10.1088/0004-637X/792/2/118


 


Puzzarini, C., Penocchio, E., Biczysko, M., Barone, V.


Molecular structure and spectroscopic signatures of acrolein: Theory meets experiment(2014) 118 (33), pp. 6648-6656. DOI: 10.1021/jp503672g


 


Barone, V., Biczysko, M., Bloino, J., Puzzarini, C.


Accurate molecular structures and infrared spectra of trans-2,3- dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane(2014) 141 (3), art. no. 034107, . DOI: 10.1063/1.4887357


 


Barone, V., Biczysko, M., Bloino, J., Carta, L., Pedone, A.


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"(2014) 1040-1041, pp. 144-157. DOI: 10.1016/j.comptc.2014.05.004


 


Fornaro, T., Biczysko, M., Monti, S., Barone, V.


Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: Nucleobases and their dimers(2014) 16 (21), pp. 10112-10128. DOI: 10.1039/c3cp54724h


 


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.


Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore(2014) 16 (21), pp. 10059-10074. DOI: 10.1039/c3cp54609h


 


Barone, V., Biczysko, M., Bloino, J., Carta, L., Pedone, A.


Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases(2014) 1037, pp. 35-48. DOI: 10.1016/j.comptc.2014.03.027


 


Puzzarini, C., Biczysko, M., Bloino, J., Barone, V.


Accurate spectroscopic characterization of oxirane: A valuable route to its identification in titan's atmosphere and the assignment of unidentified infrared bands(2014) 785 (2), art. no. 107, . DOI: 10.1088/0004-637X/785/2/107


 


Carta, L., Biczysko, M., Bloino, J., Licari, D., Barone, V.


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(2014) 16 (7), pp. 2897-2911. DOI: 10.1039/c3cp50499a


 


Greco, C., Moro, G., Bertini, L., Biczysko, M., Barone, V., Cosentino, U.


Computational investigation on the spectroscopic properties of thiophene based europium β-diketonate complexes(2014) 10 (2), pp. 767-777. DOI: 10.1021/ct400865b


 


Barone, V., Biczysko, M., Bloino, J.


Fully anharmonic IR and Raman spectra of medium-size molecular systems: Accuracy and interpretation(2014) 16 (5), pp. 1759-1787. DOI: 10.1039/c3cp53413h


 


Puzzarini, C., Biczysko, M., Barone, V., Largo, L., Peña, I., Cabezas, C., Alonso, J.L.


Accurate characterization of the peptide linkage in the gas phase: A joint quantum-chemical and rotational spectroscopy study of the glycine dipeptide analogue(2014) 5 (3), pp. 534-540. DOI: 10.1021/jz402744a


 


Charmet, A.P., Stoppa, P., Tasinato, N., Giorgianni, S., Barone, V., Biczysko, M., Bloino, J., Cappelli, C., Carnimeo, I., Puzzarini, C.


An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane(2013) 139 (16), art. no. 164302, . DOI: 10.1063/1.4825380


 


Puzzarini, C., Biczysko, M., Barone, V., Peña, I., Cabezas, C., Alonso, J.L.


Accurate molecular structure and spectroscopic properties of nucleobases: A combined computational-microwave investigation of 2-thiouracil as a case study(2013) 15 (39), pp. 16965-16975. DOI: 10.1039/c3cp52347k


 


Carnimeo, I., Puzzarini, C., Tasinato, N., Stoppa, P., Charmet, A.P., Biczysko, M., Cappelli, C., Barone, V.


Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds(2013) 139 (7), art. no. 074310, . DOI: 10.1063/1.4817401


 


Barone, V., Biczysko, M., Bloino, J., Puzzarini, C.


Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: The challenge of the conformational equilibrium in glycine(2013) 15 (25), pp. 10094-10111. DOI: 10.1039/c3cp50439e


 


Barone, V., Biczysko, M., Bloino, J., Egidi, F., Puzzarini, C.


Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical(2013) 138 (23), art. no. 234303, . DOI: 10.1063/1.4810863


 


Aguirre, N.F., Villarreal, P., Delgado-Barrio, G., Posada, E., Reyes, A., Biczysko, M., Mitrushchenkov, A.O., De Lara-Castells, M.P.


Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems(2013) 138 (18), art. no. 184113, . DOI: 10.1063/1.4803546


 


Barone, V., Biczysko, M., Bloino, J., Puzzarini, C.


Characterization of the elusive conformers of glycine from state-of-the-art structural, thermodynamic, and spectroscopic computations: Theory complements experiment(2013) 9 (3), pp. 1533-1547. DOI: 10.1021/ct3010672


 


Barone, V., Biczysko, M., Bloino, J., Puzzarini, C.


Glycine conformers: A never-ending story?(2013) 15 (5), pp. 1358-1363. DOI: 10.1039/c2cp43884d


 


Prampolini, G., Bellina, F., Biczysko, M., Cappelli, C., Carta, L., Lessi, M., Pucci, A., Ruggeri, G., Barone, V.


Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores(2013) 19 (6), pp. 1996-2004. DOI: 10.1002/chem.201203672


 


Barone, V., Baiardi, A., Biczysko, M., Bloino, J., Cappelli, C., Lipparini, F.


Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments(2012) 14 (36), pp. 12404-12422. DOI: 10.1039/c2cp41006k


 


Dargiewicz, M., Biczysko, M., Improta, R., Barone, V.


Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs(2012) 14 (25), pp. 8981-8989. DOI: 10.1039/c2cp23890j


 


Barone, V., Biczysko, M., Bloino, J., Borkowska-Panek, M., Carnimeo, I., Panek, P.


Toward anharmonic computations of vibrational spectra for large molecular systems(2012) 112 (9), pp. 2185-2200. DOI: 10.1002/qua.23224


 


Bloino, J., Biczysko, M., Barone, V.


General perturbative approach for spectroscopy, thermodynamics, and kinetics: Methodological background and benchmark studies(2012) 8 (3), pp. 1015-1036. DOI: 10.1021/ct200814m


 


Biczysko, M., Bloino, J., Carnimeo, I., Panek, P., Barone, V.


Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case(2012) 1009, pp. 74-82. DOI: 10.1016/j.molstruc.2011.10.012


 


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.


Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case(2012) 131 (4), art. no. 1201, pp. 1-19. DOI: 10.1007/s00214-012-1201-3


 


Puzzarini, C., Biczysko, M., Barone, V.


Accurate anharmonic vibrational frequencies for uracil: The performance of composite schemes and hybrid CC/DFT model(2011) 7 (11), pp. 3702-3710. DOI: 10.1021/ct200552m


 


Cappelli, C., Biczysko, M.


Time-Independent Approach to Vibrational Spectroscopies


(2011) pp. 309-360. DOI: 10.1002/9781118008720.ch7


 


Biczysko, M., Bloino, J., Santoro, F., Barone, V.


Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems(2011) pp. 361-443. DOI: 10.1002/9781118008720.ch8


 


Carnimeo, I., Biczysko, M., Bloino, J., Barone, V.


Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: The case of glycine@Si(100)(2011) 13 (37), pp. 16713-16727. DOI: 10.1039/c1cp21636h


 


Panek, P., Biczysko, M., Latajka, Z.


Reinvestigation of spectroscopic properties for ammonia-hydrogen halide complexes from Car-Parrinello Molecular Dynamics(2011) 514 (1-3), pp. 44-48. DOI: 10.1016/j.cplett.2011.08.060


 


Pietraperzia, G., Pasquini, M., Mazzoni, F., Piani, G., Becucci, M., Biczysko, M., Michalski, D., Bloino, J., Barone, V.


Noncovalent interactions in the gas phase: The anisole-phenol complex(2011) 115 (34), pp. 9603-9611. DOI: 10.1021/jp200444a


 


Pavone, M., Biczysko, M., Rega, N., Barone, V.


Magnetic properties of nitroxide spin probes: Reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches(2010) 114 (35), pp. 11509-11514. DOI: 10.1021/jp102232c


 


Biczysko, M., Panek, P., Scalmani, G., Bloino, J., Barone, V.


Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: Analytic second derivatives and benchmark studies(2010) 6 (7), pp. 2115-2125. DOI: 10.1021/ct100212p


 


Pedone, A., Biczysko, M., Barone, V.


Environmental effects in computational spectroscopy: Accuracy and interpretation(2010) 11 (9), pp. 1812-1832. DOI: 10.1002/cphc.200900976


 


Bloino, J., Biczysko, M., Santoro, F., Barone, V.


General approach to compute vibrationally resolved one-photon electronic spectra(2010) 6 (4), pp. 1256-1274. DOI: 10.1021/ct9006772


 


Puzzarini, C., Biczysko, M., Barone, V.


Accurate harmonic/anharmonic vibrational frequencies for open-shell systems: Performances of the B3LYP/N07D model for semirigid free radicals benchmarked by CCSD(T) computations(2010) 6 (3), pp. 828-838. DOI: 10.1021/ct900594h


 


Barone, V., Bloino, J., Biczysko, M.


Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical(2010) 12 (5), pp. 1092-1101. DOI: 10.1039/b915246f


 


Barone, V., Biczysko, M., Cimino, P.


Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon-Centered Radicals(2010) pp. 105-139. DOI: 10.1002/9780470584118.ch6


 


Barone, V., Biczysko, M., Brancato, G.


Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes (2010) 59 (C), pp. 17-57. DOI: 10.1016/S0065-3276(10)59002-6


 


Schiccheri, N., Pasquini, M., Piani, G., Pietraperzia, G., Becucci, M., Biczysko, M., Bloino, J., Barone, V.


Integrated experimental and computational spectroscopy study on π-stacking interaction: The anisole dimer(2010) 12 (41), pp. 13547-13554. DOI: 10.1039/c002992k


 


Pietraperzia, G., Pasquini, M., Schiccheri, N., Piani, G., Becucci, M., Castellucci, E., Biczysko, M., Bloino, J., Barone, V.


The gas phase anisole dimer: A combined high-resolution spectroscopy and computational study of a stacked molecular system(2009) 113 (52), pp. 14343-14351. DOI: 10.1021/jp903236z


 


Poveda, L.A., Biczysko, M., Varandas, A.J.C.


Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2 H2(2009) 131 (4), art. no. 044309, .DOI: 10.1063/1.3176512


 


Biczysko, M., Panek, P., Barone, V.


Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals(2009) 475 (1-3), pp. 105-110. DOI: 10.1016/j.cplett.2009.05.030


 


Biczysko, M., Bloino, J., Barone, V.


First principle simulation of vibrationally resolved A2 B1 ← over(X, ̃)2 A1 electronic transition of phenyl radical(2009) 471 (1-3), pp. 143-147. DOI: 10.1016/j.cplett.2009.01.082


 


Barone, V., Bloino, J., Biczysko, M., Santoro, F.


Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems(2009) 5 (3), pp. 540-554. DOI: 10.1021/ct8004744


 


Bloino, J., Biczysko, M., Crescenzi, O., Barone, V.


Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case(2008) 128 (24), art. no. 244105, . DOI: 10.1063/1.2943140


 


Barone, V., Biczysko, M., Pavone, M.


The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states(2008) 346 (1-3), pp. 247-256. DOI: 10.1016/j.chemphys.2008.02.036


 


Pasquini, M., Schiccheri, N., Piani, G., Pietraperzia, G., Becucci, M., Biczysko, M., Pavone, M., Barone, V.


Isotopomeric conformational changes in the anisole-water complex: New insights from HR-UV spectroscopy and theoretical studies(2007) 111 (49), pp. 12363-12371. DOI: 10.1021/jp0757558


 


Biczysko, M., Piani, G., Pasquini, M., Schiccheri, N., Pietraperzia, G., Becucci, M., Pavone, M., Barone, V.


On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex(2007) 127 (14), art. no. 144303, . DOI: 10.1063/1.2767265


 


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.


Predicting catalysis: Understanding ammonia synthesis from first-principles calculations(2006) 110 (36), pp. 17719-17735. DOI: 10.1021/jp056982h


 


Biczysko, M., Poveda, L.A., Varandas, A.J.C.


Accurate MRCI study of ground-state N2H2 potential energy surface (2006) 424 (1-3), pp. 46-53. DOI: 10.1016/j.cplett.2006.04.073


 


Biczysko, M., Tarroni, R.


Renner-Teller interactions coupled to large spin-orbit splittings: The BrCN+ case(2005) 415 (4-6), pp. 223-229. DOI: 10.1016/j.cplett.2005.09.004


 


Kurten, T., Biczysko, M., Rajamäki, T., Laasonen, K., Halonen, L.


Computational study of the adsorption energetics and vibrational wavenumbers of NH3 adsorbed on the Ni(111) surface(2005) 109 (18), pp. 8954-8960. DOI: 10.1021/jp044326w


 


Biczysko, M., Tarroni, R., Carter, S.


Variational calculations of HBN energy levels in the X 2Π and A 2Σ+ states (2003) 119 (8), pp. 4197-4203. DOI: 10.1063/1.1594174


 


Biczysko, M., Tarroni, R.


Theoretical study of anharmonic resonances in HBS+(2002) 100 (23), pp. 3667-3676. DOI: 10.1080/00268970210161467


 


Barnes, A.J., Latajka, Z., Biczysko, M.


Proton transfer in strongly hydrogen-bonded molecular complexes: Matrix effects(2002) 614 (1-3), pp. 11-21. DOI: 10.1016/S0022-2860(02)00232-6


 


Biczysko, M., Tarroni, R.


Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X2∏ state of HCP+ and DCP+


(2002) 4 (5), pp. 708-715. DOI: 10.1039/b107282j


 


Biczysko, M., Latajka, Z.


Accuracy of theoretical potential energy profiles along proton-transfer coordinate for XH-NH3 (X = F, Cl, Br) hydrogen-bonded complexes


(2002) 106 (13), pp. 3197-3201. DOI: 10.1021/jp013891l


 


Abkowicz-Bieńko, A., Biczysko, M., Latajka, Z.


Solvent effect on hydrogen bonded ammonia-hydrogen halide complexes: Continuum medium versus cluster models


(2000) 24 (3-4), pp. 303-309.DOI: 10.1016/S0097-8485(99)00077-7


 


Biczysko, M., Latajka, Z.


The influence of water molecules on the proton position in H3N-HX (X=F, Cl, Br) complexes(1999) 313 (1-2), pp. 366-373. DOI: 10.1016/S0009-2614(99)01008-8