1

Determination of the crystallographic orientation of organic crystal facets with angle-resolved polarised Raman spectroscopy

Collins, D. F.; Skelton, J. M.; Schroeder, S. L. M.; Blade, H.; Jackman, M.; Pallipurath, A. R.

CrystEngComm, 2026, 28(4), 836–848

2

Empowering the pharmaceutical workforce for the digital future

Maclean, N.; Abrahmsén-Alami, S.; Clark, C.; Dörr, F.; Florence, A.; Ketolainen, J.; Lindow, M.; Mantanus, J.; Rantanen, J.; Reynolds, G.; et al.

European Journal of Pharmaceutical Sciences, 2026, 107449

3

Eyring–Polanyi rate theory for the homogeneous nucleation of organic crystals from solution

Schroeder, S. L. M.

Crystal Growth & Design, 2026, 26(1), 19–31

4

Process optimization in pharmaceutical hot-melt extrusion: real-time volatile detection via SIFT-MS combined with multivariate analysis

Smith, A. D.; Bordos, E.; Devlin, M.; Hastie, C.; Perkins, M. J.; Langford, V. S.; Florence, A. J.; Robertson, J.

International Journal of Pharmaceutics, 2026, 691, 126623

5

A case study on hybrid machine learning and quantum-informed modelling for solubility prediction of drug compounds in organic solvents

Wang, W.; Cooley, I.; Alexander, M. R.; Wildman, R. D.; Croft, A. K.; Johnston, B. F.

Digital Discovery, 2026

6

Modifiers regulate crystal morphology by generating lattice defects

Warzecha, M.; Yerragunta, M.; Florence, A. J.; Vekilov, P. G.

Crystal Growth & Design, 2026, 26(2), 934–943

7

Accelerated medicines development using a digital formulator and a self-driving tableting DataFactory (pre-print)

Abbas, F. S.; Hou, M. P.; Morres, J.; Goldie, J.; Tsioutsios, A.; Portela, V.; Boulay, Q.; Thiolliere, R.; Stark, A.; Schwartz, J.; et al.

arXiv, 2025. arXiv:2503.17411

8

Challenges and opportunities for computer-aided molecular and process design approaches in advancing sustainable pharmaceutical manufacturing

Adjiman, C. S.; Galindo, A.

Current Opinion in Chemical Engineering, 2025, 47, 101073

9

Particle engineering of a needle-like active pharmaceutical ingredient into size controlled agglomerates: Part I. Process scalability and development

Ahmed, B.; Raval, V.; McGowan, M.; Yang, Y.; Langston, M.; Papageorgiou, C. D.; Smith, K.

International Journal of Pharmaceutics, 2025, 686, 126363

10

Probing the interplay between drug saturation, processing temperature and microstructure of amorphous solid dispersions with synchrotron X-ray phase-contrast tomography

Bordos, E.; Das, G.; Schroeder, S. L. M.; Florence, A.; Halbert, G. W.; Robertson, J.

International Journal of Pharmaceutics, 2025, 669, 125018

11

Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy

Chong, M. W. S.; Ward, M. R.; McFarlan, C.; Parrott, A. J.; Dallin, P.; Andrews, J.; Oswald, I. D. H.; Nordon, A.

Chemical Communications, 2025, 61(5), 925–928

12

Predictive approaches for 3D-printing: methods and approaches for polymeric materials

Cooley, I.; Wang, W.; Kozyrev, V.; Wildman, R. D.; Johnston, B. F.; Croft, A. K.

WIREs Computational Molecular Science, 2025, 15(5), e70048

13

Developing robust food composition models: strategies for handling temperature and packaging variations in dry-cured ham using near infrared spectrometry

Fulladosa, E.; Chong, M. W. S.; Parrott, A. J.; dos Santos, R.; Russell, J.; Nordon, A.

Spectrochimica Acta Part A, 2025, 332, 125823

14

Robust techno-economic analysis, life cycle assessment, and quality and sustainability by digital design of three alternative continuous pharmaceutical tablet manufacturing processes

Gao, S.; Benyahia, B.

Systems and Control Transactions, 2025, 4, 2568–2573

15

Pressure-induced phase behaviour and compressibility of the racemic and chiral solid forms, ofloxacin and levofloxacin

Gasol-Cardona, J.; Ward, M. R.; Comboni, D.; Hanfland, M.; Scatena, R.; Warren, M. R.; Maloney, A. G. P.; Oswald, I. D. H.

CrystEngComm, 2025

16

Spatial and temporal visualization of polymorphic transformations in pharmaceutical tablets

Gasol-Cardona, J.; Ward, M. R.; Gutowski, O.; Drnec, J.; Jandl, C.; Stam, D.; Maloney, A. G. P.; Markl, D.; Price, S. W. T.; Oswald, I. D. H.

Angewandte Chemie International Edition, 2025, 64(2), e202412976

17

Undesired agglomeration in agitated filter dryers: a critical review

Gnanenthiran, S.; Hewitt, C.; Rao, P.; Pitt, K.; Litster, J.; Smith, R.

Powder Technology, 2025, 466, 121425

18

Unveiling the origin of spurious features in THz-TDS of powder compacts

Gorecki, J.; Murphy, K. N.; Markl, D.; Burnett, A. D.; Naftaly, M.

IEEE Transactions on Terahertz Science and Technology, 2025, 15(3), 418–430

19

Quality by digital design in action: a workflow for crystallisation and isolation

Houson, I.; Siddique, H.; Chong, M. W. S.; Robertson, M.; Turner, A. J.; Nordon, A.; Osman, A.; Galindo, A.; Dunn, A. S.; Johnston, B.; et al.

International Journal of Pharmaceutics, 2025, 686, 126343

20

Particle-based investigation of excipients stability: the effect of storage conditions on moisture content and swelling

Ibrahim, I.; Carroll, M.; Almudahka, A.; Mann, J.; Abbott, A.; Winge, F.; Davis, A.; Hens, B.; Khadra, I.; Markl, D.

RSC Pharmaceutics, 2025, 2(2), 369–386

21

Linking powder to tablet stability: length- and time-scale prediction of moisture sorption

Ibrahim, I.; Mann, J.; Abbott, A.; Winge, F.; Davis, A.; Hens, B.; Khadra, I.; Markl, D.

International Journal of Pharmaceutics, 2025, 684, 126154

22

Spatially-resolved quantification of erosion and swelling of tablets in a paddle dissolution apparatus with integrated optical coherence tomography

Jesney, H.; Maclean, N.; Salehian, M.; Mann, J.; Barker, R.; Khadra, I.; Markl, D.

International Journal of Pharmaceutics, 2025, 683, 126082

23

Characterisation of a continuous blender: impact of physical properties on mass holdup behaviour

Jolliffe, H. G.; Velazco-Roa, M. A.; de Juan, L. M.; Prostredny, M.; Torrecillas, C. M.; Reynolds, G.; McElhone, D.; Robertson, J.

Powder Technology, 2025, 449, 120440

24

Real-time polymorphic form assessment of pharmaceuticals at tabletting pressures using micro-scale quantities

Kakde, D.; Fetah, B.; Bebiano, S. S.; Ward, M. R.; Doherty, C. L.; Markl, D.; Oswald, I. D. H.

International Journal of Pharmaceutics, 2025, 678, 125707

25

How non-aqueous media direct the reaction of Ca(OH)₂ with CO₂ to different forms of CaCO₃: operando mid-infrared and X-ray absorption spectroscopy studies

Kathyola, T. A.; Chang, S.-Y.; Willneff, E. A.; Willis, C. J.; Cibin, G.; Wilson, P.; Kroner, A. B.; Shotton, E. J.; Dowding, P. J.; Schroeder, S. L. M.

Physical Chemistry Chemical Physics, 2025, 27(18), 9668–9675

26

Investigation of the role of filtration in suppressing laser-induced nucleation of glycine

Kendall, T.; Hobson, D.; Javid, N.; Burns, I. S.; Sefcik, J.

CrystEngComm, 2025, 27(42), 6956–6965

27

Digital design and optimization of the integrated synthesis and crystallization process using data-driven approaches

Ma, Y.; Li, W.; Liu, J.; Shang, G.; Yang, H.; Gong, J.; Nagy, Z. K.; Benyahia, B.

AIChE Journal, 2025, 71(10), e18931

28

Interface-induced concentration enhancement in glycine solutions investigated using surface plasmon resonance spectroscopy and molecular dynamics simulations

Mackay, R.; Sefcik, J.; Mohammadpour, M.; Johnston, K.; Lau, A.

University of Strathclyde, 2025

29

Mixing times of miscible liquid systems in agitated vessels

Miller, R.; Cardona Barber, I.; Lue, L.; Sefcik, J.; Nazemifard, N.

Processes, 2025, 1083

30

Non-destructive tracking of particle size variations in granular compacts by terahertz time domain spectroscopy

Murphy, K. N.; Markl, D.; Naftaly, M.

Powder Technology, 2025, 464, 121155

31

Quality by digital design to accelerate sustainable medicines development

Mustoe, C. L.; Turner, A. J.; Urwin, S. J.; Houson, I.; Feilden, H.; Markl, D.; Al Qaraghuli, M. M.; Chong, M. W. S.; Robertson, M.; Nordon, A.; et al.

International Journal of Pharmaceutics, 2025, 681, 125625

32

Extending the SAFT-γ Mie group-contribution approach to model cyclic ketones: application to monoterpenoids

Paliwal, S.; Perdomo, F. A.; Bernet, T.; Alyazidi, A.; Haslam, A. J.; Jackson, G.; Galindo, A.

Molecular Physics, 2025, 123(21–22), e2493320

33

Automated scale-up crystallisation DataFactory for model-based pharmaceutical process development: a Bayesian case study

Pickles, T.; Leghrib, Y.; Weisshaar, M.; Goncharuk, M.; Timperman, P.; Doherty, T.; Ford, D. D.; Moores, J.; Florence, A. J.; Brown, C. J.

Digital Discovery, 2025, 4(8), 2025–2032

34

It's a long way to the top (if you wanna biplot): a back-to-basics perspective on the implementation of principal component biplots in R

Settanni, E.; Srai, J. S.

Quality & Quantity, 2025

35

Convergence of product, production, and supply chain design rules: evidence from pharmaceutical pre-competitive collaboration networks

Srai, J. S.; Harrington, T. S.; Joglekar, N. R.; Narayanan, S.

Journal of Operations Management, 2025, 71(3), 314–334

36

Digital transformation of electronic patient information leaflets (ePIL): the case of multinational pharmaceutical manufacturers

Srai, J. S.; Margolles, A. C.; Guo, D. Q.

International Journal of Production Research, 2025, 1–21

37

A machine learning approach to transferable loss-in-weight feeder mass flow prediction from equipment configuration and material properties

Torrecillas, C. M.; Jolliffe, H. G.; Elkes, R.; Reynolds, G.; Aroniada, M.; Shier, A. P.; Verrier, H.; Fathollahi, S.; Robertson, J.

Powder Technology, 2025, 463, 121154

38

Testing on continuous production of mefenamic acids — design of experiment through simulation and process optimisation

Wu, K. E.; Brown, C. J.; Robertson, M.; Johnston, B. F.; Lloyd, R.; Panoutsos, G.

European Journal of Pharmaceutical Sciences, 2025, 210, 107102

39

Mesoscopic solute-rich clusters in organic solutions

Yerragunta, M.; Veliz, A. C.; Warzecha, M.; Hadjiev, V. G.; Florence, A. J.; Zerze, G. H.; Rimer, J. D.; Vekilov, P. G.

Crystal Growth & Design, 2025, 25(11), 3958–3967

40

Robust pharmaceutical tableting process through combined probabilistic design space and flexibility analysis

Yewale, A.; Yuan, X.; Benyahia, B.

Systems and Control Transactions, 2025, 637–643

41

A comprehensive framework for model evaluation and refinement using MBDoE estimability and structural identifiability: application to a crystallization process

Yuan, X.; Nagy, Z. K.; Benyahia, B.

Chemical Engineering Journal Advances, 2025, 23, 100823

42

Assessment of GAFF and OPLS force fields for urea: crystal and aqueous solution properties

Anker, S.; McKechnie, D.; Mulheran, P.; Sefcik, J.; Johnston, K.

Crystal Growth & Design, 2024, 24(1), 143–158

43

OpenCrystalData: an open-access particle image database to facilitate learning, experimentation, and development of image analysis models for crystallization processes

Barhate, Y.; Boyle, C.; Salami, H.; Wu, W-L.; Taherimakhsousi, N.; Rabinowitz, C.; Bommarius, A.; Cardona, J.; Nagy, Z. K.; Rousseau, R.; Grover, M.

Digital Chemical Engineering, 2024, 11, 100150

44

Modeling the thermodynamic properties of cyclic alcohols with the SAFT-γ Mie approach: application to cyclohexanol and menthol systems

Bernet, T.; Paliwal, S.; Alyazidi, A.; Standish, R.; Haslam, A. J.; Adjiman, C. S.; Jackson, G.; Galindo, A.

Molecular Physics, 2024, e2394132

45

Modeling the thermodynamic properties of saturated lactones in nonideal mixtures with the SAFT-γ Mie approach

Bernet, T.; Wehbe, M.; Febra, S. A.; Haslam, A. J.; Adjiman, C. S.; Jackson, G.; Galindo, A.

Journal of Chemical & Engineering Data, 2024, 69(2), 650–678

46

ESTAN — a toolbox for standardized and effective global sensitivity-based estimability analysis

Bouchkira, I.; Latifi, A. M.; Benyahia, B.

Computers & Chemical Engineering, 2024, 186, 108690

47

Integrated continuous process design for crystallisation, spherical agglomeration, and filtration of lovastatin

Brown, C. J.; McGinty, J.; Islam, M. T.; Rajoub, N.; Arjmandi-Tash, O.; Ottoboni, S.; Shahid, M.; Urwin, S. J.; Lee, Y. S.; Chong, M. W. S.; Florence, A. J.; et al.

Journal of Pharmaceutical Innovation, 2024, 19(2), 9

48

A modified Kushner-Moore approach to characterising small-scale blender performance impact on tablet compaction

Jolliffe, H. G.; Prostredny, M.; Mendez Torrecillas, C.; Bordos, E.; Tierney, C.; Ojo, E.; Elkes, R.; Reynolds, G.; Li Song, Y.; Meir, B.; Fathollahi, S.; Robertson, J.

International Journal of Pharmaceutics, 2024, 659, 124232

49

Transferable mini-blender performance impact on continuous direct compaction tablets using a modified Kushner-Moore approach

Jolliffe, H. G.; Tierney, C.; Bordos, E.; Torrecillas, C. M.; Prostredny, M.; Elkes, R.; Robertson, J.; Ojo, E.

Computer Aided Chemical Engineering, 2024, 53, 1081–1086

50

Loss-in-weight feeder performance prediction using machine learning

Jolliffe, H. G.; Torrecillas, C. M.; Reynolds, G.; Elkes, R.; Verrier, H.; Devlin, M.; Dickhoff, B.; Robertson, J.

Computer Aided Chemical Engineering, 2024, 53, 91–96

51

Reactive CaCO₃ formation from CO₂ and methanolic Ca(OH)₂ dispersions: transient methoxide salts, carbonate esters and sol–gels

Kathyola, T. A.; Willneff, E. A.; Willis, C. J.; Dowding, P. J.; Schroeder, S. L. M.

ACS Physical Chemistry Au, 2024, 4(5), 555–567

52

Immobilisation of chromium in magnesium carbonate minerals

Lacinska, A. M.; Bateman, K.; Chenery, S.; Kemp, S. J.; Liddy, T.; Rushton, J. C.; Saha, D.; Schroeder, S. L. M.

Mineralogical Magazine, 2024, 88(2), 162–169

53

Single and multiobjective shutdown optimization of a multistage continuous crystallizer

Liu, J.; Benyahia, B.

Industrial & Engineering Chemistry Research, 2024, 63(16), 7300–7314

54

Impact of immediate release film coating on the disintegration process of tablets

Ma, M.; Powell, D.; Nassar, M.; Teckoe, J.; Markl, D.; Zeitler, J. A.

Journal of Controlled Release, 2024, 373, 533–546

55

Flexible modelling of the dissolution performance of directly compressed tablets

Maclean, N.; Armstrong, J. A.; Carroll, M. A.; Salehian, M.; Mann, J.; Reynolds, G.; Johnston, B.; Markl, D.

International Journal of Pharmaceutics, 2024, 656, 124084

56

Developing a model-driven workflow for the digital design of small-scale batch cooling crystallisation with the antiviral lamivudine

Pickles, T.; Mustoe, C.; Boyle, C.; Cardona, J.; Brown, C. J.; Florence, A. J.

CrystEngComm, 2024, 26(6), 822–834

57

Comparative study on adaptive Bayesian optimization for batch cooling crystallization for slow and fast kinetic regimes

Pickles, T.; Mustoe, C.; Brown, C. J.; Florence, A. J.

Crystal Growth & Design, 2024, 24(3), 1245–1253

58

Integration of a model-driven workflow into an industrial pharmaceutical facility: supporting process development of API crystallisation

Pickles, T.; Svoboda, V.; Marziano, I.; Brown, C. J.; Florence, A. J.

CrystEngComm, 2024, 26(34), 4678–4689

59

An additive manufacturing microfactory: overcoming brittle material failure and improving product performance through tablet micro-structure control for an immediate release dose form

Prasad, E.; Robertson, J.; Halbert, G. W.

Polymers, 2024, 16(18), 2566

60

Development and process scaling of repeat mini-blending as a complementary approach to deliver continuous direct compression

Prostredny, M.; Jolliffe, H. G.; Elkes, R.; Maqsood, K.; Song, Y. L.; Reynolds, G.; Meir, B.; Robertson, J.

Powder Technology, 2024, 448, 120224

61

A hybrid system of mixture models for the prediction of particle size and shape, density, and flowability of pharmaceutical powder blends

Salehian, M.; Moores, J.; Goldie, J.; Ibrahim, I.; Torrecillas, C. M.; Wale, I.; Abbas, F.; Maclean, N.; Robertson, J.; Florence, A.; Markl, D.

International Journal of Pharmaceutics: X, 2024, 8, 100298

62

Emerging applications and regulatory strategies for advanced medicines manufacturing — towards the development of a platform approach

Srai, J. S.; Bauer, P.; Badman, C.; Bresciani, M.; Cooney, C. L.; Florence, A.; Hausner, D.; Konstantinov, K.; Lee, S. L.; Mascia, S.; Nasr, M.; Trout, B. L.

Journal of Pharmaceutical Sciences, 2024, 113(7), 1701–1710

63

Homogeneous organic crystal nucleation rates in solution from the perspective of chemical reaction kinetics

Schroeder, S. L. M.

Crystals, 2024, 14(4), 349

64

Empirical model variability: developing a new global optimisation approach to populate compression and compaction mixture rules

Tait, T.; Salehian, M.; Aroniada, M.; Shier, A. P.; Elkes, R.; Robertson, J.; Markl, D.

International Journal of Pharmaceutics, 2024, 662, 124475

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