Malgorzata Biczysko

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 17

Top Topics

Molecular Dynamics Simulations

Energy Transfer

Top Venues

Acta crystallographica. Section D, Structural biology

Chemical science

The Journal of chemical physics

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Ruiqin Xu, Zhongming Jiang, Qin Yang, Julien Bloino, Malgorzata Biczysko
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 45 (21) (2024)
Ruiqin Xu, Zhongming Jiang, Qin Yang, Julien Bloino, Malgorzata Biczysko
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 45 (21) (2024)
Ruiqin Xu, Zhongming Jiang, Qin Yang, Julien Bloino, Malgorzata Biczysko
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)
Xiuping Yin, Xinxing Li, Xuyi Li, Malgorzata Biczysko, Shourong Zhu, Jiaqiang Xu, Yue-Ling Bai
Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations. Chemical science 14 (25) (2023)
Xiuping Yin, Xinxing Li, Xuyi Li, Malgorzata Biczysko, Shourong Zhu, Jiaqiang Xu, Yue-Ling Bai
Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations. Chemical science 14 (25) (2023)
Xiuping Yin, Xinxing Li, Xuyi Li, Malgorzata Biczysko, Shourong Zhu, Jiaqiang Xu, Yue-Ling Bai
Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations. Chemical science 14 (25) (2023)
Youjia Liu, Malgorzata Biczysko, Nigel W Moriarty
A radical approach to radicals. Acta crystallographica. Section D, Structural biology 78 (Pt 1) (2022)
Cristina Puzzarini, Malgorzata Biczysko, Soumen Ghosh
A Tribute to Vincenzo Barone. The journal of physical chemistry. A 126 (49) (2022)
Mingzhu Sheng, Filippo Silvestrini, Malgorzata Biczysko, Cristina Puzzarini
Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case. The journal of physical chemistry. A 125 (41) (2021)
Ping Wang, Chong Shu, Hexu Ye, Malgorzata Biczysko
Structural and Energetic Properties of Amino Acids and Peptides Benchmarked by Accurate Theoretical and Experimental Data. The journal of physical chemistry. A 125 (45) (2021)
Chong Shu, Zhongming Jiang, Malgorzata Biczysko
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions. Journal of molecular modeling 26 (6) (2020)
Lum Wang, Holger Kruse, Oleg V Sobolev, Nigel W Moriarty, Mark P Waller, Pavel V Afonine, Malgorzata Biczysko
Real-space quantum-based refinement for cryo-EM: Q|R#3. Acta crystallographica. Section D, Structural biology 76 (Pt 12) (2020)
Min Zheng, Malgorzata Biczysko, Yanting Xu, Nigel W Moriarty, Holger Kruse, Alexandre Urzhumtsev, Mark P Waller, Pavel V Afonine
Including crystallographic symmetry in quantum-based refinement: Q|R#2. Acta crystallographica. Section D, Structural biology 76 (Pt 1) (2020)
Margus Rätsep, Juha Matti Linnanto, Renata Muru, Malgorzata Biczysko, Jeffrey R Reimers, Arvi Freiberg
Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1Qy and 1Qx electronic transitions of pheophytin a. The Journal of chemical physics 151 (16) (2019)
Cristina Puzzarini, Malgorzata Biczysko, Kirk A Peterson, Joseph S Francisco, Roberto Linguerri
Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification. The Journal of chemical physics 147 (2) (2018)
Zhongming Jiang, Malgorzata Biczysko, Nigel W Moriarty
Accurate geometries for "Mountain pass" regions of the Ramachandran plot using quantum chemical calculations. Proteins 86 (3) (2018)
Michael H Palmer, Malgorzata Biczysko, Alberto Baiardi, Marcello Coreno, Monica de Simone, Cesare Grazioli, Søren Vrønning Hoffmann, Nykola C Jones, Kirk A Peterson
The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations. The Journal of chemical physics 147 (7) (2018)