Total impact factor: 421.655

Number of publications: 117

1. Krzemińska Agnieszka, Biczysko Małgorzata, Pernal Katarzyna, Hapka Michał
Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S₁) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study
Journal of Physical Chemistry A, 2024, 128, 8816-8824
IF: 2.7
10.1021/acs.jpca.4c04928

2. Alessandrini Silvia, Ye Hexu, Biczysko Małgorzata, Puzzarini Cristina
Describing the Disulfide Bond: From the Density Functional Theory and Back through the “Lego Brick” Approach
Journal of Physical Chemistry A, 2024, 128, 9383-9397
IF: 2.7
10.1021/acs.jpca.4c05198

3. Xu Ruiqin, Jiang Zhongming, Yang Qin, Bloino Julien, Biczysko Małgorzata
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers
Journal of Computational Chemistry, 2024, 45, 1846-1869
IF: 3.4
10.1002/jcc.27377

4. Alberini Andrew, Fornaro Teresa, Garcia-Florentino Cristina, Biczysko Małgorzata, Poblacion Iratxe, Aramendia Julene, Madariaga Juan Manuel, Poggiali Giovanni, Vicente-Retortillo Álvaro, Benison Kathleen C., Siljeström Sandra, Biancalani Sole, Lorenz Christian, Cloutis Edward A., Applin Dan M., Gómez Felipe, Steele Andrew, Wiens Roger C., Hand Kevin P., Brucato John R.
Investigating the stability of aromatic carboxylic acids in hydrated magnesium sulfate under UV irradiation to assist detection of organics on Mars
Scientific Reports, 2024, 14, 15945/1-15945/18
IF: 3.8
10.1038/s41598-024-66669-8

5. Xu Yanting, Biczysko Małgorzata
Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case
Frontiers in Chemistry, 2024, 12, 1439194/1-1439194/13
IF: 3.8
10.3389/fchem.2024.1439194

6. McIntosh Ophélie, Garcia-Florentino Cristina, Fornaro Teresa, Marabello Domenica, Alberini Andrew, Siljeström Sandra, Biczysko Małgorzata, Szopa Cyril, Brucato John R.
Undecanoic Acid and L-Phenylalanine in Vermiculite: Detection, Characterization, and UV Degradation Studies for Biosignature Identification on Mars
Astrobiology, 2024, 24, 518-537
IF: 3.4
10.1089/ast.2023.0088

7. Yin Xiuping, Li Xinxing, Li Xuyi, Biczysko Małgorzata, Zhu Shourong, Xu Jiaqiang, Bai Yue-Ling
Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations
Chemical Science, 2023, 14, 7016-7025
IF: 7.6
10.1039/d3sc02051g

8. Wang Yaru, Kruse Holger, Moriarty Nigel W., Waller Mark P., Afonine Pavel V., Biczysko Małgorzata
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Theoretical Chemistry Accounts, 2023, 142, 100/1-100/15
IF: 1.6
10.1007/s00214-023-03046-0

9. Liu Youjia, Biczysko Małgorzata, Moriarty Nigel W.
A radical approach to radicals
Acta Crystallographica Section D: Structural Biology, 2022, 78, 43-51
IF: 2.2
10.1107/s2059798321010809

10. Nie Xing, Yang Yong, Xu Tianlv, Biczysko Małgorzata, Kirk Steven R., Jenkins Samantha
The chirality of isotopomers of glycine compared using next‐generation QTAIM
International Journal of Quantum Chemistry, 2022, 122, e26917/1-e26917/11
IF: 2.2
10.1002/qua.26917

11. Barone Vincenzo, Alessandrini Silvia, Biczysko Małgorzata, Cheeseman James R., Clary David C., McCoy Anne B., DiRisio Ryan J., Neese Frank, Melosso Mattia, Puzzarini Cristina
Computational molecular spectroscopy
Nature Reviews Methods Primers, 2021, 1, 38/1-38/27
IF: 0
10.1038/s43586-021-00034-1

12. Zhao Yage, Hochlaf Majdi, Biczysko Małgorzata
Identification of DNA Bases and Their Cations in Astrochemical Environments: Computational Spectroscopy of Thymine as a Test Case
Frontiers in Astronomy and Space Sciences, 2021, 8, 757007/1-757007/20
IF: 4.055
10.3389/fspas.2021.757007

13. Wang Ping, Shu Chong, Ye Hexu, Biczysko Małgorzata
Structural and Energetic Properties of Amino Acids and Peptides Benchmarked by Accurate Theoretical and Experimental Data
Journal of Physical Chemistry A, 2021, 125, 9826-9837
IF: 2.944
10.1021/acs.jpca.1c06504

14. Sheng Mingzhu, Silvestrini Filippo, Biczysko Małgorzata, Puzzarini Cristina
Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case
Journal of Physical Chemistry A, 2021, 125, 9099-9114
IF: 2.944
10.1021/acs.jpca.1c06993

15. Zheng Min, Biczysko Małgorzata, Xu Yanting, Moriarty Nigel W., Kruse Holger, Urzhumtsev Alexandre, Waller Mark P., Afonine Pavel V.
Including crystallographic symmetry in quantum-based refinement: Q|R#2
Acta Crystallographica Section D: Structural Biology, 2020, 76, 41-50
IF: 7.652
10.1107/s2059798319015122

16. Wang Lum, Kruse Holger, Sobolev Oleg V., Moriarty Nigel W., Waller Mark P., Afonine Pavel V., Biczysko Małgorzata
Real-space quantum-based refinement for cryo-EM: Q|R#3
Acta Crystallographica Section D: Structural Biology, 2020, 76, 1184-1191
IF: 7.652
10.1107/s2059798320013194

17. Ye Hexu, Mendolicchio Marco, Kruse Holger, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism
Journal of Molecular Structure, 2020, 1211, 127933/1-127933/10
IF: 3.196
10.1016/j.molstruc.2020.127933

18. Shu Chong, Jiang Zhongming, Biczysko Małgorzata
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
Journal of Molecular Modeling, 2020, 26, 129/1-129/13
IF: 1.81
10.1007/s00894-020-4342-7

19. Fornaro Teresa, Brucato John R., Poggiali Giovanni, Corazzi Maria Angela, Biczysko Małgorzata, Jaber Maguy, Foustoukos Dionysis, Hazen Robert M., Steele Andrew
UV Irradiation and Near Infrared Characterization of Laboratory Mars Soil Analog Samples
Frontiers in Astronomy and Space Sciences, 2020, 7, 539289/1-539289/20
IF: 0
10.3389/fspas.2020.539289

20. Rätsep Margus, Linnanto Juha Matti, Muru Renata, Biczysko Małgorzata, Reimers Jeffrey R., Freiberg Arvi
Absorption-emission symmetry breaking and the different origins of vibrational structures of the ¹Qy and ¹Qx electronic transitions of pheophytin a
Journal of Chemical Physics, 2019, 151, 165102/1-165102/15
IF: 2.991
10.1063/1.5116265

21. Zhang Jiaqi, Ye Hexu, Jin Yan, Gou Qian, Biczysko Małgorzata, Feng Gang
Conformational Equilibria and Molecular Structures of Model Sulfur–Sulfur Bridge Systems: Diisopropyl Disulfide
Journal of Physical Chemistry A, 2019, 123, 10714-10720
IF: 2.6
10.1021/acs.jpca.9b07198

22. Bil Andrzej, Gregoliński Janusz, Biczysko Małgorzata
Internal hydrogen bond influences the formation of [2+2] Schiff base macrocycle: open-chain vs. hemiaminal and macrocycle forms.
European Journal of Organic Chemistry, 2019, 12, 2243-2252
IF: 2.889
10.1002/ejoc.201801811

23. Bermúdez-Garcia Juan Manuel, Garcia-Fernández Alberto, Andrada-Chacón Adrián, Sánchez-Benítez Javier, Ren Wei, Hu Shunbo, Gu Teng, Xiang Hongjun, Biczysko Małgorzata, Castro-Garcia Socorro, Sánchez-Andújar Manuel, Stroppa Alessandro, Señaris-Rodrigues Maria Antonia
Pressure-induced reversible framework rearrangement and increased polarization in the polar [NH₄][Cd(HCOO)₃] hybrid perovskite
Inorganic Chemistry Frontiers, 2019, 6, 2379-2386
IF: 5.958
10.1039/c9qi00749k

24. Zhang Hongli, Krupa Justyna, Wierzejewska Maria, Biczysko Małgorzata
The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules : the allyl group rotamerization of matrix isolated safrole.
Physical Chemistry Chemical Physics, 2019, 21, 8352-8364
IF: 3.43
10.1039/c9cp00926d

25. Jiang Zhongming, Biczysko Małgorzata, Moriarty Nigel W.
Accurate geometries for “Mountain pass” regions of the Ramachandran plot using quantum chemical calculations
Proteins: Structure, Function, and Bioinformatics, 2018, 86, 273-278
IF: 2.501
10.1002/prot.25451

26. Degli Esposti Claudio, Dore Luca, Puzzarini Cristina, Biczysko Małgorzata, Bloino Julien, Bizzocchi L., Lattanzi V., Grabow J.-U.
Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states
Astronomy and Astrophysics, 2018, 615, A176/1-A176/10
IF: 6.209
10.1051/0004-6361/201832741

27. Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Computational challenges in Astrochemistry
Wiley Interdisciplinary Reviews-Computational Molecular Science, 2018, 8, e1349/1-e1349/38
IF: 8.127
10.1002/wcms.1349

28. Bil Andrzej, Latajka Zdzisław, Biczysko Małgorzata S.
Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole.
Physical Chemistry Chemical Physics, 2018, 20, 5210-5216
IF: 3.567
10.1039/c7cp06744e

29. Biczysko Małgorzata, Krupa Justyna, Wierzejewska Maria
Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light.
Faraday Discussions, 2018, 212, 421-441
IF: 3.712
10.1039/c8fd00094h

30. Palmer Michael H., Coreno Marcello, de Simone Monica, Hoffmann Søren Vrønning, Jones Nykola C., Grazioli Cesare, Peterson Kirk A., Baiardi Alberto, Zhang Teng, Biczysko Małgorzata
A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene
Journal of Chemical Physics, 2017, 146, 084302/1-084302/9
IF: 2.843
10.1063/1.4975672

31. Palmer Michael H., Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Peterson Kirk A., Baiardi Alberto, Zhang Teng, Biczysko Małgorzata
A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene
Journal of Chemical Physics, 2017, 146, 174301/1-174301/12
IF: 2.843
10.1063/1.4981919

32. Puzzarini Cristina, Biczysko Małgorzata, Peterson Kirk A., Francisco Joseph S., Linguerri Roberto
Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification
Journal of Chemical Physics, 2017, 147, 024302/1-024302/10
IF: 2.843
10.1063/1.4990437

33. Pietropolli Charmet Andrea, Stoppa Paolo, Giorgianni Santi, Bloino Julien, Tasinato Nicola, Carnimeo Ivan, Biczysko Małgorzata, Puzzarini Cristina
Accurate Vibrational–Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study
Journal of Physical Chemistry A, 2017, 121, 3305-3317
IF: 2.836
10.1021/acs.jpca.7b02060

34. Palmer Michael H., Biczysko Małgorzata, Peterson Kirk A., Stapleton Christopher S., Wells Simon P.
Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study
Journal of Physical Chemistry A, 2017, 121, 7917-7924
IF: 2.836
10.1021/acs.jpca.7b08399

35. Palmer Michael H., Biczysko Małgorzata, Baiardi Alberto, Coreno Marcello, de Simone Monica, Grazioli Cesare, Hoffmann Søren Vrønning, Jones Nykola C., Peterson Kirk A.
The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations
Journal of Chemical Physics, 2017, 147, 074305/1-074305/13
IF: 2.843
10.1063/1.4998150

36. Bloino Julien, Baiardi Alberto, Biczysko Małgorzata
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
International Journal of Quantum Chemistry, 2016, 116, 1543-1574
IF: 2.92
10.1002/qua.25188

37. Reimers Jeffrey R., Biczysko Małgorzata, Bruce Douglas, Coker David F., Frankcombe Terry J., Hashimoto Hideki, Hauer Jürgen, Jankowiak Ryszard, Kramer Tobias, Linnanto Juha Matti, Mamedov Fikret, Müh Frank, Rätsep Margus, Renger Thomas, Styring Stenbjörn, Wan Jian, Wang Zhuan, Wang-Otomo Zheng-Yu, Weng Yu-Xiang, Yang Chunhong, Zhang Jian-Ping, Freiberg Arvi, Krausz Elmars
Challenges facing an understanding of the nature of low-energy excited states in photosynthesis
Biochimica et Biophysica Acta-Bioenergetics, 2016, 1857, 1627-1640
IF: 4.932
10.1016/j.bbabio.2016.06.010

38. Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Zhang Teng, Biczysko Małgorzata, Baiardi Alberto, Peterson Kirk A.
Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene
Journal of Chemical Physics, 2016, 144, 204305/1-204305/20
IF: 2.965
10.1063/1.4949548

39. Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Zhang Teng, Biczysko Małgorzata, Baiardi Alberto, Peterson Kirk A.
Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene
Journal of Chemical Physics, 2016, 144, 124302/1-124302/21
IF: 2.965
10.1063/1.4944078

40. Fornaro Teresa, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Reliable vibrational wavenumbers for C=O and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases
Physical Chemistry Chemical Physics, 2016, 18, 8479-8490
IF: 4.123
10.1039/c5cp07386c

41. Hodecker Manuel, Biczysko Małgorzata, Dreuw Andreas, Barone Vincenzo
Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects
Journal of Chemical Theory and Computation, 2016, 12, 2820-2833
IF: 5.245
10.1021/acs.jctc.6b00121

42. Bloino Julien, Biczysko Małgorzata, Barone Vincenzo
Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity
Journal of Physical Chemistry A, 2015, 119, 11862-11874
IF: 2.883
10.1021/acs.jpca.5b10067

43. Kvapilová Hana, Vlček, Jr. Antonín, Barone Vincenzo, Biczysko Małgorzata, Záliš Stanislav
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
Journal of Physical Chemistry A, 2015, 119, 10137-10146
IF: 2.883
10.1021/acs.jpca.5b07585

44. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Cimino Paola, Penocchio Emanuele, Puzzarini Cristina
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
Journal of Chemical Theory and Computation, 2015, 11, 4342-4363
IF: 5.301
10.1021/acs.jctc.5b00580

45. Reva Igor, Nunes Cláudio M., Biczysko Małgorzata, Fausto Rui
Conformational Switching in Pyruvic Acid Isolated in Ar and N₂ Matrixes: Spectroscopic Analysis, Anharmonic Simulation, and Tunneling
Journal of Physical Chemistry A, 2015, 119, 2614-2627
IF: 2.883
10.1021/jp509578c

46. Fornaro Teresa, Burini Diletta, Biczysko Małgorzata, Barone Vincenzo
Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil–Water Complexes and Uracil Dimers
Journal of Physical Chemistry A, 2015, 119, 4224-4236
IF: 2.883
10.1021/acs.jpca.5b01561

47. Najbauer Eszter E., Bazsó Gábor, Apóstolo Rui, Fausto Rui, Biczysko Małgorzata, Barone Vincenzo, Tarczay György
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
Journal of Physical Chemistry B, 2015, 119, 10496-10510
IF: 3.187
10.1021/acs.jpcb.5b05768

48. Licari Daniele, Baiardi Alberto, Biczysko Małgorzata, Egidi Franco, Latouche Camille, Barone Vincenzo
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS‐Draw tool
Journal of Computational Chemistry, 2015, 36, 321-334
IF: 3.648
10.1002/jcc.23785

49. Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Zhang Teng, Biczysko Małgorzata, Baiardi Alberto, Peterson Kirk
Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations
Journal of Chemical Physics, 2015, 143, 164303/1-164303/18
IF: 2.894
10.1063/1.4933419

50. Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Biczysko Małgorzata, Baiardi Alberto, Limão-Vieira Paulo
Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations
Journal of Chemical Physics, 2015, 142, 134302/1-134302/13
IF: 2.894
10.1063/1.4916121

51. Puzzarini Cristina, Biczysko Małgorzata
Microsolvation of 2-Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex
Journal of Physical Chemistry A, 2015, 119, 5386-5395
IF: 2.883
10.1021/jp510511d

52. Barone Vincenzo, Biczysko Małgorzata, Puzzarini Cristina
Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules
Accounts of Chemical Research, 2015, 48, 1413-1422
IF: 22.003
10.1021/ar5003285

53. Piccardo Matteo, Penocchio Emanuele, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
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
IF: 2.883
10.1021/jp511432m

54. Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Biczysko Małgorzata, Baiardi Alberto
The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations
Journal of Chemical Physics, 2015, 142, 134301/1-134301/11
IF: 2.894
10.1063/1.4916120

55. Fornaro Teresa, Carnimeo Ivan, Biczysko Małgorzata
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
Journal of Physical Chemistry A, 2015, 119, 5313-5326
IF: 2.883
10.1021/jp510101y

56. Barone Vincenzo, Bellina Fabio, Biczysko Małgorzata, Bloino Julien, Fornaro Teresa, Latouche Camille, Lessi Marco, Marianetti Giulia, Minei Pierpaolo, Panattoni Alessandro, Pucci Andrea
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)
Physical Chemistry Chemical Physics, 2015, 17, 26710-26723
IF: 4.449
10.1039/c5cp03047a

57. Barone Vincenzo, Biczysko Małgorzata, Latouche Camille, Pasti Andrea
Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes
Theoretical Chemistry Accounts, 2015, 134, 145/1-145/14
IF: 1.806
10.1007/s00214-015-1753-0

58. Barone Vincenzo, Biczysko Małgorzata, Borkowska-Panek Monika, Bloino Julien
A Multifrequency Virtual Spectrometer for Complex Bio‐Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a
ChemPhysChem, 2014, 15, 3355-3364
IF: 3.419
10.1002/cphc.201402300

59. Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo, Largo Laura, Peña Isabel, Cabezas Carlos, Alonso José Luis
Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue
Journal of Physical Chemistry Letters, 2014, 5, 534-540
IF: 7.458
10.1021/jz402744a

60. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane
Journal of Chemical Physics, 2014, 141, 034107/1-034107/17
IF: 2.952
10.1063/1.4887357

61. Puzzarini Cristina, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS
Astrophysical Journal, 2014, 785, 107/1-107/8
IF: 5.993
10.1088/0004-637x/785/2/107

62. Puzzarini Cristina, Ali Ashraf, Biczysko Małgorzata, Barone Vincenzo
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE
Astrophysical Journal, 2014, 792, 118/1-118/6
IF: 5.993
10.1088/0004-637x/792/2/118

63. Greco Claudio, Moro Giorgio, Bertini Luca, Biczysko Małgorzata, Barone Vincenzo, Cosentino Ugo
Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes
Journal of Chemical Theory and Computation, 2014, 10, 767-777
IF: 5.498
10.1021/ct400865b

64. Fornaro Teresa, Biczysko Małgorzata, Monti Susanna, Barone Vincenzo
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
Physical Chemistry Chemical Physics, 2014, 16, 10112-10128
IF: 4.493
10.1039/c3cp54724h

65. Carta Luciano, Biczysko Małgorzata, Bloino Julien, Licari Daniele, Barone Vincenzo
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
Physical Chemistry Chemical Physics, 2014, 16, 2897-2911
IF: 4.493
10.1039/c3cp50499a

66. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
Computational and Theoretical Chemistry, 2014, 1037, 35-48
IF: 1.545
10.1016/j.comptc.2014.03.027

67. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Physical Chemistry Chemical Physics, 2014, 16, 1759-1787
IF: 4.493
10.1039/c3cp53413h

68. Puzzarini Cristina, Penocchio Emanuele, Biczysko Małgorzata, Barone Vincenzo
Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment
Journal of Physical Chemistry A, 2014, 118, 6648-6656
IF: 2.693
10.1021/jp503672g

69. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
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”
Computational and Theoretical Chemistry, 2014, 1040-1041, 144-157
IF: 1.545
10.1016/j.comptc.2014.05.004

70. Lapini Andrea, Fabbrizzi Pierangelo, Piccardo Matteo, di Donato Mariangela, Lascialfari Luisa, Foggi Paolo, Cicchi Stefano, Biczysko Małgorzata, Carnimeo Ivan, Santoro Fabrizio, Cappelli Chiara, Righini Roberto
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore
Physical Chemistry Chemical Physics, 2014, 16, 10059-10074
IF: 4.493
10.1039/c3cp54609h

71. Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo, Peña Isabel, Cabezas Carlos, Alonso José Luis
Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study
Physical Chemistry Chemical Physics, 2013, 15, 16965-16975
IF: 4.198
10.1039/c3cp52347k

72. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
Physical Chemistry Chemical Physics, 2013, 15, 10094-10111
IF: 4.198
10.1039/c3cp50439e

73. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Egidi Franco, Puzzarini Cristina
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
Journal of Chemical Physics, 2013, 138, 234303/1-234303/14
IF: 3.122
10.1063/1.4810863

74. Pietropolli Charmet Andrea, Stoppa Paolo, Tasinato Nicola, Giorgianni Santi, Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Cappelli Chiara, Carnimeo Ivan, Puzzarini Cristina
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
Journal of Chemical Physics, 2013, 139, 164302/1-164302/15
IF: 3.122
10.1063/1.4825380

75. Carnimeo Ivan, Puzzarini Cristina, Tasinato Nicola, Stoppa Paolo, Pietropolli Charmet Andrea, Biczysko Małgorzata, Cappelli Chiara, Barone Vincenzo
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
Journal of Chemical Physics, 2013, 139, 074310/1-074310/16
IF: 3.122
10.1063/1.4817401

76. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment
Journal of Chemical Theory and Computation, 2013, 9, 1533-1547
IF: 5.31
10.1021/ct3010672

77. Prampolini Giacomo, Bellina Fabio, Biczysko Małgorzata, Cappelli Chiara, Carta Luciano, Lessi Marco, Pucci Andrea, Ruggeri Giacomo, Barone Vincenzo
Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene‐Based π‐Conjugated Chromophores
Chemistry-A European Journal, 2013, 19, 1996-2004
IF: 5.696
10.1002/chem.201203672

78. Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Glycine conformers: a never-ending story?
Physical Chemistry Chemical Physics, 2013, 15, 1358-1363
IF: 4.198
10.1039/c2cp43884d

79. Aguirre Néstor F., Villarreal Pablo, Delgado-Barrio Gerardo, Posada Edwin, Reyes Andrés, Biczysko Małgorzata, Mitrushchenkov Alexander O., de Lara-Castells María Pilar
Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems
Journal of Chemical Physics, 2013, 138, 184113/1-184113/14
IF: 3.122
10.1063/1.4803546

80. Biczysko Małgorzata, Bloino Julien, Carnimeo Ivan, Panek Paweł, Barone Vincenzo
Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
Journal of Molecular Structure, 2012, 1009, 74-82
IF: 1.404
10.1016/j.molstruc.2011.10.012

81. Bloino Julien, Biczysko Małgorzata, Barone Vincenzo
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
Journal of Chemical Theory and Computation, 2012, 8, 1015-1036
IF: 5.389
10.1021/ct200814m

82. Barone Vincenzo, Baiardi Alberto, Biczysko Małgorzata, Bloino Julien, Cappelli Chiara, Lipparini Filippo
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Physical Chemistry Chemical Physics, 2012, 14, 12404-12422
IF: 3.829
10.1039/c2cp41006k

83. Biczysko Małgorzata, Bloino Julien, Brancato Giuseppe, Cacelli Ivo, Cappelli Chiara, Ferretti Alessandro, Lami Alessandro, Monti Susanna, Pedone Alfonso, Prampolini Giacomo, Puzzarini Cristina, Santoro Fabrizio, Trani Fabio, Villani Giovanni
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
Theoretical Chemistry Accounts, 2012, 131, 1201/1-1201/19
IF: 2.233
10.1007/s00214-012-1201-3

84. Dargiewicz Monika, Biczysko Małgorzata, Improta Roberto, Barone Vincenzo
Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs
Physical Chemistry Chemical Physics, 2012, 14, 8981-8989
IF: 3.829
10.1039/c2cp23890j

85. Barone Vincenzo, Biczysko Małgorzata S., Bloino Julien, Borkowska-Panek Monika, Carnimeo Ivan, Panek Paweł
Toward anharmonic computations of vibrational spectra for large molecular systems.
International Journal of Quantum Chemistry, 2012, 112, 2185-2200
IF: 1.306
10.1002/qua.23224

86. Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
Journal of Chemical Theory and Computation, 2011, 7, 3702-3710
IF: 5.215
10.1021/ct200552m

87. Pietraperzia Giangaetano, Pasquini Massimiliano, Mazzoni Federico, Piani Giovanni, Becucci Maurizio, Biczysko Małgorzata, Michalski Daniel, Bloino Julien, Barone Vincenzo
Noncovalent Interactions in the Gas Phase: The Anisole–Phenol Complex
Journal of Physical Chemistry A, 2011, 115, 9603-9611
IF: 2.946
10.1021/jp200444a

88. Panek Paweł, Biczysko Małgorzata S., Latajka Zdzisław
Reinvestigation of spectroscopic properties for ammonia-hydrogen halide complexes from Car-Parrinello molecular dynamics.
Chemical Physics Letters, 2011, 514, 44-48
IF: 2.337
10.1016/j.cplett.2011.08.060

89. Carnimeo Ivan, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
Physical Chemistry Chemical Physics, 2011, 13, 16713-16727
IF: 3.573
10.1039/c1cp21636h

90. Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
Journal of Chemical Theory and Computation, 2010, 6, 828-838
IF: 5.138
10.1021/ct900594h

91. Pedone Alfonso, Biczysko Małgorzata, Barone Vincenzo
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation
ChemPhysChem, 2010, 11, 1812-1832
IF: 3.34
10.1002/cphc.200900976

92. Barone Vincenzo, Biczysko Małgorzata, Brancato Giuseppe
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes
Advances in Quantum Chemistry, 2010, 59, 17-57
IF: 1.1
10.1016/s0065-3276(10)59002-6

93. Bloino Julien, Biczysko Małgorzata, Santoro Fabrizio, Barone Vincenzo
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
Journal of Chemical Theory and Computation, 2010, 6, 1256-1274
IF: 5.138
10.1021/ct9006772

94. Biczysko Małgorzata S., Panek Paweł, Scalmani G., Bloino Julien, Barone Vincenzo
Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies.
Journal of Chemical Theory and Computation, 2010, 6, 2115-2125
IF: 5.138
10.1021/ct100212p

95. Schiccheri Nicola, Pasquini Massimiliano, Piani Giovanni, Pietraperzia Giangaetano, Becucci Maurizio, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer
Physical Chemistry Chemical Physics, 2010, 12, 13547-13554
IF: 3.454
10.1039/c002992k

96. Pavone Michele, Biczysko Małgorzata, Rega Nadia, Barone Vincenzo
Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches
Journal of Physical Chemistry B, 2010, 114, 11509-11514
IF: 3.603
10.1021/jp102232c

97. Barone Vincenzo, Bloino Julien, Biczysko Małgorzata
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Physical Chemistry Chemical Physics, 2010, 12, 1092-1101
IF: 3.454
10.1039/b915246f

98. Poveda L. A., Biczysko Małgorzata, Varandas A. J. C.
Accurate ab initio based DMBE potential energy surface for the ground electronic state of N₂H₂
Journal of Chemical Physics, 2009, 131, 044309/1-044309/14
IF: 3.093
10.1063/1.3176512

99. Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
First principle simulation of vibrationally resolved A²B₁←X˜²A₁ electronic transition of phenyl radical
Chemical Physics Letters, 2009, 471, 143-147
IF: 2.291
10.1016/j.cplett.2009.01.082

100. Barone Vincenzo, Bloino Julien, Biczysko Małgorzata, Santoro Fabrizio
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
Journal of Chemical Theory and Computation, 2009, 5, 540-554
IF: 4.804
10.1021/ct8004744

101. Pietraperzia Giangaetano, Pasquini Massimiliano, Schiccheri Nicola, Piani Giovanni, Becucci Maurizio, Castellucci E., Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System
Journal of Physical Chemistry A, 2009, 113, 14343-14351
IF: 2.899
10.1021/jp903236z

102. Biczysko Małgorzata, Panek Paweł, Barone Vincenzo
Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals
Chemical Physics Letters, 2009, 475, 105-110
IF: 2.291
10.1016/j.cplett.2009.05.030

103. Bloino Julien, Biczysko Małgorzata, Crescenzi Orlando, Barone Vincenzo
Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
Journal of Chemical Physics, 2008, 128, 244105/1-244105/15
IF: 3.149
10.1063/1.2943140

104. Barone Vincenzo, Biczysko Małgorzata, Pavone Michele
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
Chemical Physics, 2008, 346, 247-256
IF: 1.961
10.1016/j.chemphys.2008.02.036

105. Pasquini Massimiliano, Schiccheri Nicola, Piani Giovanni, Pietraperzia Giangaetano, Becucci Maurizio, Biczysko Małgorzata, Pavone Michele, Barone Vincenzo
Isotopomeric Conformational Changes in the Anisole−Water Complex:  New Insights from HR-UV Spectroscopy and Theoretical Studies
Journal of Physical Chemistry A, 2007, 111, 12363-12371
IF: 2.918
10.1021/jp0757558

106. Biczysko Małgorzata, Piani Giovanni, Pasquini Massimiliano, Schiccheri Nicola, Pietraperzia Giangaetano, Becucci Maurizio, Pavone Michele, Barone Vincenzo
On the properties of microsolvated molecules in the ground (S₀) and excited (S₁) states: The anisole-ammonia 1:1 complex
Journal of Chemical Physics, 2007, 127, 144303/1-144303/11
IF: 3.044
10.1063/1.2767265

107. Biczysko Małgorzata, Poveda L. A., Varandas A. J. C.
Accurate MRCI study of ground-state N₂H₂ potential energy surface
Chemical Physics Letters, 2006, 424, 46-53
IF: 2.462
10.1016/j.cplett.2006.04.073

108. Hellman A., Baerends E. J., Biczysko Małgorzata, Bligaard T., Christensen C. H., Clary David 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
Journal of Physical Chemistry B, 2006, 110, 17719-17735
IF: 4.115
10.1021/jp056982h

109. Kurten Theo, Biczysko Małgorzata, Rajamäki Timo, Laasonen Kari, Halonen Lauri
Computational Study of the Adsorption Energetics and Vibrational Wavenumbers of NH₃ Adsorbed on the Ni(111) Surface
Journal of Physical Chemistry B, 2005, 109, 8954-8960
IF: 4.033
10.1021/jp044326w

110. Biczysko Małgorzata, Tarroni Riccardo
Renner–Teller interactions coupled to large spin–orbit splittings: The BrCN⁺ case
Chemical Physics Letters, 2005, 415, 223-229
IF: 2.438
10.1016/j.cplett.2005.09.004

111. Biczysko Małgorzata, Tarroni Riccardo, Carter Stuart
Variational calculations of HBN energy levels in the X ²Π and A² Σ⁺ states
Journal of Chemical Physics, 2003, 119, 4197-4203
IF: 2.95
10.1063/1.1594174

112. Biczysko Małgorzata S., Latajka Zdzisław
Accuracy of theoretical potential energy profiles along proton-transfer coordinate for XH-NH₃ (X=F, Cl, Br) hydrogen-bonded complexes.
Journal of Physical Chemistry A, 2002, 106, 3197-3201
IF: 2.765
10.1021/jp013891l

113. Barnes Austin J., Latajka Zdzisław, Biczysko Małgorzata S.
Proton transfer in strongly hydrogen-bonded molecular complexes: matrix effects.
Journal of Molecular Structure, 2002, 614, 11-21
IF: 1.122
10.1016/S0022-2860(02)00232-6

114. Biczysko Małgorzata, Tarroni Riccardo
Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X ²Π state of HCP⁺ and DCP⁺
Physical Chemistry Chemical Physics, 2002, 4, 708-715
IF: 1.838
10.1039/b107282j

115. Biczysko Małgorzata, Tarroni Riccardo
Theoretical study of anharmonic resonances in HBS⁺
Molecular Physics, 2002, 100, 3667-3676
IF: 1.617
10.1080/00268970210161467

116. Abkowicz-Bieńko Agnieszka J., Biczysko Małgorzata S., Latajka Zdzisław
Solvent effect on hydrogen bonded ammonia-hydrogen halide complexes: continuum medium versus cluster models.
Computers and Chemistry, 2000, 24, 303-309
IF: 0.926
10.1016/S0097-8485(99)00077-7

117. Biczysko Małgorzata S., Latajka Zdzisław
The influence of water molecules on the proton position in H₃N-HX (X = F, Cl, Br) complexes.
Chemical Physics Letters, 1999, 313, 366-373
IF: 2.269
10.1016/S0009-2614(99)01008-8