Dzmitry S. Firaha

Chemical Engineering · Physical Sciences

17h-index1.1kcitations31works25.02yr avg
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Research Topics

Ionic liquids properties and applications(13), Advanced Chemical Physics Studies(4), Phase Equilibria and Thermodynamics(4), Crystallography and molecular interactions(4), Carbon dioxide utilization in catalysis(4)

Publications31 total

BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs
Crystal Growth & Design·2025Open Access
A Conceptual Framework for the Crystallizability of Organic Compounds
Journal of the American Chemical Society·2025· 1 citedOpen Access
The seventh blind test of crystal structure prediction: structure ranking methods
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2024· 59 citedOpen Access
The seventh blind test of crystal structure prediction: structure generation methods
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2024· 65 citedOpen Access
From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor<sup>®</sup>)
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2024
Predicting crystal form stability under real-world conditions
Nature·2023· 83 citedOpen Access
Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields
Journal of Chemical Theory and Computation·2022· 26 citedOpen Access
Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields
2022· 4 citedOpen Access
Experimental and theoretical investigation of the combustion characteristics of di-tert-butyl peroxide
Proceedings of the Combustion Institute·2020· 5 cited
The first microsolvation step for furans: New experiments and benchmarking strategies
The Journal of Chemical Physics·2020· 54 citedOpen Access
Monitoring an ionic liquid synthesis with in-situ IR-spectroscopy – The intricacy of solvent effects
Chemical Engineering Journal·2019· 3 cited
Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform: A Victim of Deficient Input Data
ACS Omega·2018· 8 citedOpen Access
Ab initio kinetics predictions for H-atom abstraction from diethoxymethane by hydrogen, methyl, and ethyl radicals and the subsequent unimolecular reactions
Proceedings of the Combustion Institute·2018· 29 citedOpen Access
The furan microsolvation blind challenge for quantum chemical methods: First steps
The Journal of Chemical Physics·2018· 63 citedOpen Access
Basic Phosphonium Ionic Liquids as Wittig Reagents
ACS Omega·2017· 20 citedOpen Access
Ab initio molecular dynamics simulations of SO 2 solvation in choline chloride/glycerol deep eutectic solvent
Fluid Phase Equilibria·2017· 68 cited
Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An <i>ab initio</i> molecular dynamics study of ionic liquid systems
The Journal of Chemical Physics·2016· 14 cited
Inside Cover: Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids (ChemSusChem 13/2016)
ChemSusChem·2016Open Access
Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids
ChemSusChem·2016· 65 cited
11th German Conference on Chemoinformatics (GCC 2015)
Journal of Cheminformatics·2016· 1 citedOpen Access
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Frequent Co-authors

Barbara Kirchner(12), Oldamur Hollóczki(8), H. Dietrich(6), Marcus A. Neumann(6), Kai Leonhard(6), Yifei Michelle Liu(5), Julian Helfferich(5), Alessandra Mattei(5), Kiran Sasikumar(4), Doris E. Braun(4), Antonio G. DiPasquale(4), Nathan S. Abraham(4), Rajni M. Bhardwaj(4), Richard S. Hong(4), Jacco van de Streek(3), Ahmad Y. Sheikh(3), Jonas Nyman(3), A. Daniel Boese(3), Johannes Hoja(3), Alexander List(3)