publications

Paper Highlights

Publications and Links

2024

1. 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

2. 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 

3. 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

4. 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

5. 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

6. 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

7. 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

8. 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

9. 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

10. 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

11. 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

12. 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

13. The Mechanochemical Excitation of Crystalline LiN3

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

14.  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

15.  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

16. 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 

17. 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 

18. Time-resolved In Situ Monitoring of Mechanochemical Reactions

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

19. 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

20.  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

21. 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

22. 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

23. 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

24. 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

25. 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

26. 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

27. 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

28. 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

29. 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

30. 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

31. 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

32. 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

33. 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

34. 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

35. 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

36. 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

37. 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

38. 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

39. 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

40. 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

41. 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

42. 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

43. 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

44. Manipulating the dynamics of mechanochemical ternary cocrystal formation

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

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

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

46. 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

47. 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

48. 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

49. 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

50. 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

51. 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

52. 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

53. 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

54. 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

55. 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

56. 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

57. 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

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

AAL Michalchuk, 2023 

2. 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 

3. 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 

4. 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