Wydział Chemii

Sumaryczny impact factor: 157.388

Liczba publikacji: 46

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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
10.1038/s43586-021-00034-1
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12. 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
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13. 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
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14. 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
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15. 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
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16. 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
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17. 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
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18. 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
10.3389/fspas.2020.539289
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19. 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
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20. 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
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21. 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
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22. 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
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23. 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
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24. 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
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25. 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
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26. 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
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27. 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
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28. 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
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29. 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
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30. 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
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31. 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
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32. 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
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33. 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
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34. 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
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35. 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
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36. 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
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37. 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
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38. 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
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39. 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
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40. 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
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41. 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
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42. 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
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43. 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

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44. 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

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45. 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

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46. 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

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