Małgorzata Biczysko

Wrocław University of Science and Technology — Poland

Physics and Astronomy · Physical Sciences

44h-index7.4kcitations164works3.92yr avg
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Research Topics

Advanced Chemical Physics Studies(85), Spectroscopy and Quantum Chemical Studies(50), Photochemistry and Electron Transfer Studies(37), Molecular Spectroscopy and Structure(33), Atmospheric Ozone and Climate(21)

Publications164 total

Cluster–support and anharmonic effects in the infrared spectra of Cu <sub>5</sub> –coronene
Molecular Physics·2025
AQuaRef: machine learning accelerated quantum refinement of protein structures
Nature Communications·2025· 7 citedOpen Access
Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case
The Journal of Physical Chemistry A·2025· 3 citedOpen Access
Quantum-based atomic model refinement becomes reality
Structural Dynamics·2025Open Access
Describing the Disulfide Bond: From the Density Functional Theory and Back through the “Lego Brick” Approach
The Journal of Physical Chemistry A·2024· 4 citedOpen Access
Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S<sub>1</sub>) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study
The Journal of Physical Chemistry A·2024· 2 citedOpen Access
Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case
Frontiers in Chemistry·2024· 10 citedOpen Access
Quantum-based atomic model refinement becomes reality in <i>Phenix</i>
Acta Crystallographica Section A Foundations and Advances·2024
Editorial: Hot topic: excited state processes in biomolecules
Frontiers in Chemistry·2024Open Access
AQuaRef: Machine learning accelerated quantum refinement of protein structures
2024· 2 citedOpen Access
Investigating the stability of aromatic carboxylic acids in hydrated magnesium sulfate under UV irradiation to assist detection of organics on Mars
Scientific Reports·2024· 7 citedOpen Access
Investigating the stability of aromatic carboxylic acids in hydrated magnesium sulfate under UV irradiation to assist detection of organics on Mars
2024Open Access
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· 17 cited
Undecanoic Acid and L-Phenylalanine in Vermiculite: Detection, Characterization, and UV Degradation Studies for Biosignature Identification on Mars
Astrobiology·2024· 2 cited
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Theoretical Chemistry Accounts·2023· 3 cited
Interpretation and prediction of optical properties: novel fluorescent dyes as a test case
Frontiers in Physics·2023Open Access
CCDC 2218984: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
CCDC 2218985: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations
Chemical Science·2023· 10 citedOpen Access
A Tribute to Vincenzo Barone
The Journal of Physical Chemistry A·2022Open Access
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Frequent Co-authors

Vincenzo Barone(41), Julien Bloino(24), Cristina Puzzarini(19), Chiara Cappelli(5), Ivan Carnimeo(5), Fabrizio Santoro(4), Paweł T. Panek(4), Teresa Fornaro(4), Alberto Baiardi(4), Emanuele Penocchio(4), David C. Clary(2), Matteo Piccardo(2), Susanna Monti(2), Isabel Peña(2), C. Cabezas(2), José L. Alonso(2), Nicola Tasinato(2), Paolo Stoppa(2), Andrea Pietropolli Charmet(2), Alfonso Pedone(2)