publications

Paper Highlights

Publications and Links

2024

1. On the physical processes of mechanochemically induced transformations in molecular solids

AAL Michalchuk, 2024 Chem. Commun. 60, 14750-14761 

2. Fundamental basis of mechanochemical reactivity (Editorial)

AAL Michalchuk and F Delogu 2024 PhysChemChemPhys. DOI: 10.1039/D4CP90153C

3. Kinetics of the mechanically induced ibuprofen-nicotinamide co-crystal formation by in-situ X-ray diffraction

L Casali, M Carta, AAL Michalchuk, F Delogu, and F Emmerling 2024 PhysChemChemPhys. DOI: 10.1039/D4CP01457J

4. Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.

I Christopher, X Liu, HJ Lloyd, CL Bull, NP Funnell, P Portius, AAL Michalchuk, SR Kennedy, CR Pulham and CA Morrison 2024 PhysChemChemPhys. DOI: 10.1039/D4CP01595A

5. In situ investigation of controlled polymorphism in mechanochemistry at elevated temperature

K Linberg, PC Sander, F Emmerling* and AAL Michalchuk* 2024 RSC Mechanochem. DOI: 10.1039/D3MR00019B

2023

6. High-pressure Structural Studies and Pressure-induced Sensitisation of 3,4,5-trinitro-1H-pyrazole

N Atceken, J Hemingway, CL Bull, X Liu, AAL Michalchuk, S Konar, CA Morrison*, and CR Pulham* 2023 Phys. Chem. Chem. Phys. DOI:10.1039/DcCP04526A 

7. Shared metadata for data-centric materials science

LM Ghiringhelli, C Baldauf, T Berau, S Brockhauser, C Carbogno, J Chamanara, S Curtarolo, C Draxl, S Dwaraknath, Adam Fekete, J Kermode, CT Koch, M Kuhbach, A Noe Ladines, P Lambrix, M-O Himmer, S Levchenko, M Oliveira, AAL Michalchuk, R Miller, B Onat, P Pavone, G Pizzi, B Regler, G Rignanese, J Schaarshmidt, M Scheidgen, A Schneidwind, T Sheveleva, C Su, D Usvyat, O Valsson, C Woll, M Scheffler, 2023 Sci. Data. 10, 626, DOI:10.1038/s41597-023-02501-8

8. The origin of delayed polymorphism in molecular crystals under mechanochemical conditions

K Linberg, P Szymoniak, A Schoenhals, F Emmerling,* and AAL Michalchuk*, 2023 Chem. Eur. J. DOI:10.1002/chem.202302150

9. Under Pressure: Offering Fundamental Insight into Structural Changes on Ball Milling Battery Materials

LL Driscoll, EH Driscoll,* B Dong, FN Sayed, JN Wilson, CA O'Keefe, CP Grey, PK Allan, AAL Michalchuk, and PR Slater* 2023 Energy Environ. Sci. DOI:10.1039/D3EE00249G

10. Mechanistic Investigation of an Elastically Flexible Organic Crystal

T Feiler, N Yasuda, AAL Michalchuk*, F Emmerling,* and B Bhattacharya*, 2023 Cryst. Growth Des. DOI:10.1021/acs.cgd.3c00473

11. Is the Impact Sensitivity of RDX Polymorph Dependent?

IL Christopher, CR Pulham, AAL Michalchuk* and CA Morrison*, 2023 J. Chem. Phys.  DOI: 10.1063/5.0145259

12. An atomistic mechanism for elasto-plastic bending in molecular crystals

B Bhattacharya,* AAL Michalchuk,* D Silbernagl,* N Yasuda, T Feiler, H Sturm, and F Emmerling, 2023, Chem. Sci. DOI: 10.1039/D2SC06470G 

2022

13. Dispersive X-ray Absorption Spectroscopy for Time-Resolved In Situ Monitoring of Mechanochemical Reactions

A Guilherme Buzanich,* CT Cakir, M Radtke, MB Haider, F Emmerling, PFM de Oliveira, and AAL Michalchuk*, 2022, J. Chem. Phys. DOI: 10.1063/5.0130673

14. Unintended Rate Enhancement in Mechanochemical Kinetics by Using Poly(methyl methacrylate) Jars

K Linberg, F Emmerling* and AAL Michalchuk*, 2022, Cryst. Growth Des., 23, 1, 19-23

15. Designing Dual Mechanical Response in Molecular Crystals through Cocrystallization

M Lakshmipathi, S Dey, F Emmerling, B Bhattacharya,*, AAL Michalchuk,* and S Ghosh*, 2022, Cryst. Growth Des., DOI: 10.1021/acs.cgd.2c00913

16. Plastically Bendable Organic Crystals for Monolithic and Hybrid Micro‐Optical Circuits

J Ravi, T Feiler, A Mondal, AAL Michalchuk, CM Reddy, B Bhattacharya,* F Emmerling,* and R Chandrasekar*, 2022, Adv. Opt. Mater., 2201518

17. The Mechanochemical Excitation of Crystalline LiN3

AAL Michalchuk*, 2022, Faraday Discuss. DOI: 10.1039/D2FD00112H

18.  Controlling polymorphism in molecular cocrystals by variable temperature ball milling

K Linberg, B Roder, D Al-Sabbagh, F Emmerling,* and AAL Michalchuk*, 2022, Faraday Discuss. DOI: 10.1039/D2FD00115B

19.  Accurate extrinsic and intrinsic peak broadening modeling for time-resolved in situ ball milling reactions via synchrotron powder X-ray diffraction

PP Mazzeo,* GI Lampronti,* AAL Michalchuk, AM Belenguer, A Bacchi, and F Emmerling, 2022, Faraday Discuss. DOI: 10.1039/D2FD00104G

20. FOX-7 high-energy-density material: thermal expansion and phase transitions revisited

CJ McMonagle,* AAL Michalchuk, and D Chernyshov, 2022, Acta. Cryst. B, 78, 91-95 

21. Quantitative reversible one pot interconversion of three crystalline polymorphs by ball mill grinding

AM Belenguer, GI Lampronti,* AAL Michalchuk, F Emmerling, JKM Sanders.* 2022, CrystEngComm, 24, 4256-4261 

22. Time-resolved In Situ Monitoring of Mechanochemical Reactions

AAL Michalchuk* and F Emmerling*, 2022, Angew. Chem. Int. Ed., 61(21), e202117270

23. Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material

T Aree, CJ MnMonagle, AAL Michalchuk, D Chernyshov*, 2022, Acta. Cryst. B, 76, 376-384

24.  Using solid catalysts in disulfide-based dynamic combinatorial solution- and mechanochemistry

AM Belenguer*, AAL Michalchuk, GI Lampronti, and JKM Sanders*, 2022, Chem. Sus. Chem., 15(3), 3202102416

25. Mechanical stimulation of energetic materials at the nanoscale

EK Kosareva, RV Gainutdinov, AAL Michalchuk, IV Ananyev, and NV Muravyev.* 2022, Phys. Chem. Chem. Phys., 24, 8890-8900

2021

26. Changing the game of time resolved X-ray diffraction on the mechanochemistry playground by downsizing.

GI Lampronti,* AAL Michalchuk,* PP Mazzeo,* AM Belenguer, JKM Sanders, A Bacchi, and F Emmerling. 2021, Nature Commun., 12, 6134

27. Predicting the impact sensitivity of a polymorphic high explosive: the curious case of FOX-7

AAL Michalchuk,* S Rudic, CR Pulham, and CA Morrison.* 2021, Chem. Commun., 57, 11213-11216

28. High-pressure reversibility in a plastically flexible coordination polymer crystal 

X Liu,*+ AAL Michalchuk,*+ B Bhattacharya,* F Emmerling, and CR Pulham. 2021, Nature Commun., 12, 3871

29. Elastic Flexibility in an Optically Active Naphthalidenimine-Based Single Crystal

T Feiler, AAL Michalchuk, V Schroder, E List-Kratochvil, F Emmerling,* and B Bhattacharya.* 2021, Crystals, 11, 1397

30. Tribochemistry, mechanical alloying, mechanochemistry: what is in a name?

AAL Michalchuk,* EV Boldyreva,* AM Belenguer, F Emmerling, and VV Boldyrev. 2021, Front. Chem., 9, 685789

31. Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping

AAL Michalchuk,* J Hemingway, and CA Morrison.* 2021, J. Chem. Phys., 154, 064105

32. Tuning the mechanical flexibility of organic molecular crystals by polymorphism for flexible optical waveguides

T Feiler, B Bhattacharya,* AAL Michalchuk, S-Y Rim, V Schroder, E List-Kratochvil,* and F Emmerling.* 2021, CrystEngComm, 23, 5815-5825

33. Towards Computational Screening for New Energetic Molecules: Calculation of Heat of Formation and Determination of Bond Strengths by Local Mode Analysis

IL Christopher, AAL Michalchuk, CR Pulham, and CA Morrison.* 2021, Front. Chem., 9, 726357

2020

34. Mechanochemical Syntheses of Isostructural Luminescent Cocrystals of 9-Anthracenecarboxylic Acid with two Dipyridines Coformers

T Feiler, B Bhattacharya,* AAL Michalchuk, V Schroder, E List-Kratochvil,* and F Emmerling.* 2020, Crystals, 10, 889

35. A HF Loaded Lewis‐Acidic Aluminium Chlorofluoride for Hydrofluorination Reactions

M-C. Karvarec, E Kemnitz, G Scholz, S Rudic, T Braun,* C Jager, AAL Michalchuk, and F Emmerling. 2020, Chem. Eur. J., 26, 7314- 7322

36. The Volumetric Source function: Looking inside van der Waals interactions

C Tantardini,* AAL Michalchuk, A Samtsevich, C Rota, and AG Kvashnin. 2020, Sci. Reps., 10, 7816

37. A mechanistic perspective on plastically flexible coordination polymers

B Bhattacharya,+ AAL Michalchuk,+ D Silbernagl, M Rautenberg, T Schmid,  Feiler, K Reimann, A Ghalgaoui, H Sturm, B Paulus, and F Emmerling.* 2020, Angew. Chem. Int. Ed., 59, 5557-5561

38. Tandem X-ray absorption spectroscopy and scattering for in situ time-resolved monitoring of gold nanoparticle mechanosynthesis

PFM de Oliveira,* AAL Michalchuk, AG Buzanich, R Bienert, RM Torresi, PHC Camargo, and F Emmerling.* 2020, Chem. Commun., 56, 10329-10332

39. Investigating the role of reducing agents on mechanosynthesis of Au nanoparticles

PFM de Oliveira, *AAL Michalchuk, J Marquardt, T Feiler, C Prinz, RM Torresi, PHC Camargo, and F Emmerling.* 2020, CrystEngComm, 22, 6261-6267

2019

40. Tuning the apparent stability of polymorphic cocrystals through mechanochemistry 

H Kulla, C Becker, AAL Michalchuk, B Paulus, and F Emmerling.* 2019, Cryst. Growth Des., 19, 7271-7279

41. Enhancing the pharmaceutical properties of pirfenidone by mechanochemical cocrystallization

N Kumari, B Bhattacharya, P Roy, AAL Michalchuk, F Emmerling, and A Ghosh.* 2019, Cryst. Growth Des., 19, 6482-6492

42. High-pressure study of two polymorphs of 2, 4, 6-trinitrotoluene using neutron powder diffraction and density functional theory methods 

S Konar,* AAL Michalchuk, N Sen, CL Bull, CA Morrison, and CR Pulham.* 2019, J. Phys. Chem. C, 123, 26095-26105

43. A Comparative Study of the Ionic Cocrystals NaX (α-d-Glucose)2 (X = Cl, Br, I)

K Linberg, NZ Ali, M Etter, AAL Michalchuk, K Rademann, and F Emmerling.* 2019, Cryst. Growth Des., 19, 4293-4299

44. Understanding the unexpected effect of frequency on the kinetics of a covalent reaction under ball-milling conditions

A Belenguer,* AAL Michalchuk,* G Lampronti,* and JKM Sanders*. 2019, Beilstein J. Org. Chem., 15, 1126-1235

45. Unexpected polymorphism during a catalyzed mechanochemical Knoevenagel condensation

S Haferkamp, A Paul, AAL Michalchuk, and F Emmerling. *  2019, Beilstein J. Org. Chem., 15, 1141-1148

46. Dess‐martin periodinane: The reactivity of a λ5‐iodane catalyst explained by topological analysis 

C Tantardini* and AAL Michalchuk. 2019, Int. J. Quant. Chem., 119, e25838

47. Predicting the reactivity of energetic materials: an ab initio multi-phonon approach

AAL Michalchuk,* M Trestman, S Rudic, P Portius, PT Fincham, CR Pulham,* and CA Morrison. * 2019, J. Mater. Chem. A, 7, 19539-19553

48. Manipulating the dynamics of mechanochemical ternary cocrystal formation

H Kulla,  AAL Michalchuk, F Emmerling. * 2019, Chem. Commun., 55, 9793-9796

49. Ball size or ball mass–what matters in organic mechanochemical synthesis? 

AAL Michalchuk,* IA Tumanov, and EV Boldyreva.*  2019, CrystEngComm, 21, 2174-2179

50. An acetonitrile-solvated cocrystal of piroxicam and succinic acid with co-existing zwitterionic and non-ionized piroxicam molecules

X Liu,* AAL Michalchuk, CR Pulham, and EV Boldyreva.*  2019, Acta. Cryst. C, 75, 29-37

2018

51. The effect of ball mass on the mechanochemical transformation of a single-component organic system: anhydrous caffeine

AAL Michalchuk,* IA Tumanov, and EV Boldyreva.*  2018 J. Mater. Sci., 53, 13380-13389

52. A pathway to the athermal impact initiation of energetic azides

AAL Michalchuk, PT Fincham, P Portius, CR Pulham,* and CA Morrison.*  2018 J. Phys. Chem. C, 122, 19395-19408

53. Vibrationally induced metallisation of the energetic azide α-NaN3

AAL Michalchuk, S Rudic, CR Pulham, and CA Morrison.*  2018 Phys. Chem. Chem. Phys., 20, 29061-29069

54. Ball-free mechanochemistry: in situ real-time monitoring of pharmaceutical co-crystal formation by resonant acoustic mixing

AAL Michalchuk,* KS Hope, SR Kennedy, MV Blanco, EV Boldyreva,* and CR Pulham.* 2018 Chem. Commun., 54, 4033-4036

55. Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1, 2, 4, 5-tetrabromobenzene

BA Zakharov,* AAL Michalchuk, CA Morrison, and EV Boldyreva.*  2018 Phys. Chem. Chem. Phys., 20, 8523-8532

56. Polymorphism of chlorpropamide on liquid-assisted mechanical treatment: choice of liquid and type of mechanical treatment matter

N Bouvart, R-M Palix, SG Arkhipov, IA Tumanov, AAL Michalchuk,* and EV Boldyreva. * 2018 CrystEngComm, 20, 1797-1803

2017

57. Challenges of Mechanochemistry: Is In Situ Real‐Time Quantitative Phase Analysis Always Reliable? A Case Study of Organic Salt Formation

AAL Michalchuk,* IA Tumanov, S Konar, SAJ Kimber, CR Pulham,* and EV Boldyreva. * 2017 Adv. Sci., 4(9), 1700132

58. Inadvertent liquid assisted grinding: a key to “dry” organic mechano-co-crystallisation?

IA Tumanov,* AAL Michalchuk,* AA Politov, EV Boldyreva,* and VV Boldyrev.  2017 CrystEngComm, 19, 2830-2835

59. Inhibition of organic mechanochemical synthesis by water vapor

IA Tumanov,* AAL Michalchuk, AA Politov, EV Boldyreva, and VV Boldyrev.*  2017 Doklady Chem., 472(1), 17-19

2013-2016

60. Isotope‐Filtered 4D NMR Spectroscopy for Structure Determination of Humic Substances

NGA Bell, AAL Michalchuk, JWT Blackburn, MC Graham, and D Uhrin.*  2015 Angew. Chem. Int. Ed., 54(29), 8382-8385

61. Advances in elucidating mechanochemical complexities via implementation of a simple organic system

AAL Michalchuk,* IA Tumanov, VA Drebushchak and EV Boldyreva.*  2014 Faraday Discuss., 170, 311-335

62. Complexities of mechanochemistry: elucidation of processes occurring in mechanical activators via implementation of a simple organic system

AAL Michalchuk,* IA Tumanov, and EV Boldyreva.*  2013 CrystEngComm, 15(32), 6403-6412

Book Chapters

1. Resonant acoustic mixing: Applications to organic and materials synthesis in Reference Moduls in Chemistry, Molecular Sciences and Chemical Engineering

AAL Michalchuk and EV Boldyreva, 2024

2. The Thermodynamics and Kinetics of Mechanochemical Reactions  in Mechanochemistry and Emerging Technologies for Sustainable Chemical Manufacturing

AAL Michalchuk, 2023 

3. From lattice vibrations to molecular dissociation in Molecular Modeling of the Sensitivities of Energetic Materials (Theoretical and Computational Chemistry)

AAL Michalchuk and CA Morrison, 2022 

4. Monitoring mechanochemical processes in situ and in real time in Nontraditional Activation Methods in Green and Sustainable Applications 

AAL Michalchuk, A Kabelitz, and F Emmerling.  2021 

5. In situ methods for monitoring solid-state processes in molecular materials  in Solid State Development and Processing of Pharmaceutical Molecules: Salts, Cocrystals, and Polymorphism 

AAL Michalchuk, A Kabelitz, and F Emmerling. 2021