Publications List | Pagola research group

43) “A comparison of microcrystal electron diffraction and X-ray powder diffraction for the structural analysis of metal–organic frameworks” Erik Biehler, Silvina Pagola, Daniel Stam, Johannes Merkelbach, Christian Jandl, and Tarek M. Abdel-Fattah. Journal of Applied Crystallography, 2025, https://doi.org/10.1107/S1600576724012068

42) “Outstanding Advantages, Current Drawbacks, and Significant Recent Developments in Mechanochemistry: A Perspective View” Silvina Pagola. Crystals, 2023, 13(1), 124. https://doi.org/10.3390/cryst13010124 (Review).

41) “Mechanochemical synthesis insights and solid-state characterization of quininium aspirinate, a glass-forming drug-drug salt” Nehemiah Harris, Jubilee Benedict, Diane A. Dickie and Silvina Pagola. Acta Crystallographica 2021, C77, 566-576. https://doi.org/10.1107/S2053229621008275

40) “Strength enhancement in ice-templated lithium titanate Li₄Ti₅O₁₂ materials using sucrose” R. Parai, T. Walters, J. Marin, S. Pagola, G. M. Koenig Jr. and D. Ghosh. Materialia 2020, 14, 100901.

39) “Crystal and molecular structure of fenspiride, C₁₅H₂₀N₂O₂” S. Pagola. Powder Diffraction 2020, 35 (2), 144-146. DOI: 10.1017/S0885715620000159

38) “Tetrathiafulvalene: A Gate to the Mechanochemical Mechanisms of Electron Transfer Reactions” R. Chen, M. K. Gokus and S. Pagola. Crystals (2020) 10(6), 482. https://www.mdpi.com/2073-4352/10/6/482

37) “Accessing new charge transfer complexes of tetrathiafulvalene by “green” chemistry: mechanochemical synthesis and solid-state characterization of a new tetrathiafulvalene chloranilic acid polymorph” J. Jones, V. Ta Phuoc, L. del Campo, N. E. Massa, C. M. Brown and S. Pagola. Crystal Growth & Design (2019) 19, 4970−4980. https://doi.org/10.1021/acs.cgd.9b00182

36) “Four interpenetrating hydrogen-bonded three-dimensional networks in divanillin” M. R. Imer, V. Aldabalde, S. Pagola, J. van de Streek and L. Suescun. Acta Cryst. (2018) C74, 1768–1773. DOI: 10.1107/S2053229618016200

35) Guest editor of the Crystals special Issue “Structural Analysis of Crystalline Materials from Powders” at http://www.mdpi.com/journal/crystals/special_issues/structural_analysis#published

34) “Revisiting the crystal structure of [Co(NH₃)₅Cl]Cl₂ using synchrotron powder diffraction: To what extent single crystal diffraction from 1960’s got it right?”. S. Mohamud and S. Pagola. Powder Diffraction 32:3 (2017) 179-186. https://doi.org/10.1017/S0885715617000677

33) “WinPSSP: a revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest” S. Pagola, A. Polymeros and N. Kourkoumelis, J. Appl. Cryst. 50 (2017) 293-303. https://onlinelibrary.wiley.com/doi/pdf/10.1107/S160057671601846X

32) “TTF-DDQ: Two “green” synthetic routes, crystal structure and band gap from FT-IR spectroscopy”. S. Mohamud, V. Ta Phuoc, L. del Campo, N. E. Massa and S. Pagola. Synthetic Metals 214 (2016) 71–75. https://doi.org/10.1016/j.synthmet.2016.01.016

31) “The black polymorph of TTF-CA: TTF polymorphism and solvent effect in mechanochemical and vapor digestion syntheses, FT-IR, crystal packing and electronic structure” S. H. Lapidus, A. Naik, A. Wixtrom, N. E. Massa, V. Ta Phuoc, L. del Campo, S. Lebègue, J. G. Ángyán, T. M. Abdel-Fattah and S. Pagola. Crystal Growth & Design (2014), 14, 91−100. https://doi.org/10.1021/cg401203r

30) “Crystal Structures of Manganese and Cobalt Dichloride Monohydrate and Deuteration Effects on Magnetic Behavior” S. Pagola, K. T. Trowell, K. C. Havas, Z. D. Reed, D. G. Chan and G. C. Defotis. Inorg. Chem. (2013), 52, 13341−13350. https://doi.org/10.1021/ic4013075

29) “Mechanochemical Conversions Between Crystalline Polymorphs of a Complex Organic Solid”, B. D. Altheimer, S. Pagola, M. Zeller and M. A. Mehta. Crystal Growth & Design (2013), 13(8), 3447-3453. https://doi.org/10.1021/cg400344z

28) “Structural study of an unusually large molecular solid from powder diffraction: the sequential unravelling of hydrogen bonding and van der Waals interactions contributing to the Z’=2 crystal packing of amcinonide”. S. Pagola and P. W. Stephens. CrystEngComm. (2012), 14, 5349–5354. https://doi.org/10.1039/C2CE25274K

27) “Lead hexacyanoferrate(II) tetrahydrate: Crystal structure, FTIR spectroscopy and thermal decomposition studies”. D. M. Gil, M. Avila, E. Reguera, S. Pagola, M. I. Gómez, R. E. Carbonio. Polyhedron 33:1 (2012) 450-455.

26) “Solvent-drop assisted mechanochemical synthesis of the black and green polymorphs of the tetrathiafulvalene–chloranil charge transfer salt”. S. Benjamin, S. Pagola, Z. Huba, E. Carpenter and T. Abdel-Fattah. Synthetic Metals, 161, 11:12 (2011) 996-1000.

25) “PSSP, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data.” S. Pagola and P. W. Stephens. J. Appl. Cryst. (2010), 43, 370-376. https://doi.org/10.1107/S0021889810005509

24) “Herringbone array of hydrogen-bonded ribbons in 2-ethoxybenzamide from high resolution X-ray powder diffraction” S. Pagola and P. W. Stephens. Acta Cryst. C65 (2009) o583-o586.

23) “Stereochemistry determination by powder X-ray diffraction analysis and NMR spectroscopy residual dipolar couplings”. M. E. García, S. Pagola, A. Navarro-Vázquez, D. D. Phillips, C. Gayathri, H. Krakauer, P.W. Stephens, V. E. Nicotra and R. R. Gil. Angew. Chem. Int. Ed. (2009), 48, 5670-5674. https://doi.org/10.1002/ange.200900760

22) “Methyl gallate”. D. Bebout and S. Pagola. Acta Cryst. E65 (2009), o317-o318.

21) “Sideroxylin from Miconia ioneura: monohydrate crystal structure from high resolution X-ray powder diffraction”. S. Pagola, M. I. Tracanna, S. M. Amani, A. M. González, A. B. Raschi, E. Romano, A. M. Benavente and P. W. Stephens. Natural Product Communications, 3:5 (2008), 759-764 and 3:6 (2008), 1003.

20) “Poly[u-2-aminopyrazine-k²N¹:N⁴-m-cyanido-copper(I)]: a three-dimensional network from laboratory powder diffraction data”. S. Pagola, R. D. Pike, K. deKrafft and T. A. Tronic. Acta Cryst. C 64 (2008)
m134-136.

19) “The crystal structure and physicochemical characteristics of 2-Hydroxy-N-[3(5)-pyrazolyl]-1,4-naphthoquinone-4-imine, a new antitrypanosomal compound”. N. R. Sperandeo, A. Karlsson, S. Cuffini, S. Pagola and P. W. Stephens. AAPS PharmSciTech (2005); 6:4, article 82.

18) “Structural refinement of Nd[Fe(CN)₆].4H₂O and study of NdFeO₃ obtained by its oxidative thermal decomposition at very low temperatures.” M. C. Navarro, M. I. Gómez, E. V. Pannunzio-Minner, S. Pagola and R. E. Carbonio. J. Solid State Chem. 178:3 (2005) 847-854.

17) “Crystal structure determination of thymoquinone by high-resolution X-ray powder diffraction”. S. Pagola, A. Benavente, A. Raschi, E. Romano, M. A. A. Molina and P. W. Stephens. AAPS PharmSciTech (2004); 5:2, article 28.

16) “Structure and magnetic properties of Sr₂CoWO₆: an ordered double perovskite containing Co²⁺ (HS) with unquenched orbital magnetic moment”. M. C. Viola, M. J. Martínez-Lope, J. A. Alonso, J. L. Martínez,
J. M. De Paoli, S. Pagola, J. C. Pedregosa, M. T. Fernández-Díaz and R. E. Carbonio. Chem. Mater. 15 (2003), 1655-1663.

15) “Vervey Transition under oxygen loading in RbaFe₂O_5+w (R=Nd and Sm)”. P. Karen, P. M. Woodward, P. N. Santhosh, T. Vogt, P. W. Stephens and S. Pagola. J. Solid State Chem. 167:2 (2002) 480-493.

14) “Crystal Structure Solution of Dark Red, Light Red and Orange Polymorphs of 5-methyl-2-[(2-nitro-4-methylphenyl)amino]-3-thiophenecarbonitrile by High Resolution X-ray Powder Diffraction and Simulated Annealing Techniques”. S. Pagola, P.W. Stephens, X. He and S.R. Byrn. Materials Science Forum, 378-381 (2001) 789-794.

13) “Ab-initio Structure Solution of BaFeO_2.8-d, a New Polytype in the System BaFeO_y (2.5 < y < 3.0) Prepared from the Oxidative Thermal Decomposition of BaFe[(CN)₅NO].3H₂O.” M.I. Gómez, G. Lucotti, J.A. de Morán, P.J. Aymonino, S. Pagola, P. W. Stephens and R.E. Carbonio. J. Solid State Chem. 160 (2001) 17-24.

12) “Microscopic changes in HoNiB₂C due to thermal treatment and its effect on superconductivity”. A. Dertinger, R. E. Dinnebier, A. Kreyssig, P.W. Stephens, S. Pagola, M. Loewenhaupt, S. van Smaalen and H. F. Braun. Physical Review B 63, 18 (2001) article 184518.

11) “Structural development during deformation of polyurethane containing polyhedral oligomeric silsesquioxanes (POSS) molecules”. B.X. Fu, B. S. Hsiao, S. Pagola, P. W. Stephens, H. White, M. Rafailovich, J. Sokolov, P. T. Mather, H. G. Jeon, S. Phillips, J. Lichtenhan and J. Schwab. Polymer 42 (2001) 599-611.

10) “The Structure of Malaria Pigment beta-haematin”. S. Pagola, P. W. Stephens, D. S. Bohle, A. D. Kosar and S. K. Madsen. Nature, 404 (2000) 307-310. https://doi.org/10.1038/35005132

9) “Towards the Solution of Organic Crystal Structures by Powder Diffraction”. S. Pagola and P. W. Stephens. Materials Science Forum 321-324 (2000) 40-45.

8) “X-ray Study of Strains and Dislocation Density in Epitaxial Cu/Ni/Cu/Si(001) Films”. K. Ha, M. Ciria, R.C. O’Handley, P.W. Stephens and S. Pagola. Physical Review B 60, 19 (1999) 13780-13785.

7) “Order-disorder Phenomena Determined by High-resolution Powder Diffraction: the Structures of tetrakis (trimethylsilyl)methane C[Si(CH₃)₃]₄ and tetrakis(trimethylsilyl)silane Si[Si(CH₃)₃]₄”. R. E. Dinnebier, W.A. Dollase, X. Helluy, J. Kummerlen, A. Sebald, M.U. Schmidt, S. Pagola, P.W. Stephens and S. van Smaalen. Acta Cryst. B 55 (1999) 1014-1029.

6) “Structure and Magnetic ordering of M^II[N(CN)₂]₂ (M=Co, Ni)”. J. L. Manson, C.R. Kmety, Q. Huang, J. W. Lynn, G. Bendele, S. Pagola, P. W. Stephens, L. M. Liable-Sands, A. L. Rheingold, A. J. Epstein and J.S. Miller. Chem. Mater. 10 (1998) 2552-2560.

5) “Crystal Structure Refinement of Mg₅Nb₄O₁₅ and Mg₅Ta₄O₁₅ by Rietveld Analysis of Neutron Powder Diffraction Data”. S. Pagola, R. E. Carbonio, M. T. Fernández-Díaz and J. A. Alonso. J. Solid State Chem. 137:2 (1998) 359-364.

4) “Crystal Structure Refinement of MgNb₂O₆ columbite from Neutron Powder Diffraction Data and Study of the Ternary System MgO-Nb₂O₅-NbO with Evidence of Formation of New Reduced Pseudobrookite
Mg_5-xNb_4+xO_15-d (1.14 < x < 1.60) Phases”. S. Pagola, R. E. Carbonio, J. A. Alonso and M. T. Fernández-Díaz. J. Solid State Chem. 134:1 (1997) 76-84.

3) “Crystal Structure Refinement of Ba₅Nb₄O₁₅ and Ba₅Nb₄O_15-x by Rietveld Analysis of Neutron and X-ray Diffraction Data”. S. Pagola, G. Polla, G. Leyva, M.T. Casais, J.A. Alonso, I. Rasines and R.E. Carbonio. Materials Science Forum 228-231 (1996) 819-824.

2) “Far Infrared Reflectivity and Raman Spectra of Ba₅Nb₄O₁₅”. S. Pagola, N. E. Massa and R. E. Carbonio. Physical Review B 53, 13 (1996) 8148-8150.

1) “Infrared and Transport Properties of the Layered Perovskite Related Oxide Ba₅Nb₄O₁₅ and its Oxygen Deficient Phases”. S. Pagola, N. E. Massa, G. Polla, G. Leyva and R. E. Carbonio. Physica C 235-240 (1994) 755-756.