Publications

2023
	P. A. Banks, G. D’Avino, G. Schweicher, J. Armstrong, C. Ruzié, J. W. Chung, J.‐I. Park, C. Sawabe, T. Okamoto, J. Takeya, H. Sirringhaus, and M. T. Ruggiero. Untangling the Fundamental Electronic Origins of Non‐Local Electron–Phonon Coupling in Organic Semiconductors. Advanced Functional Materials, 33: 2303701. doi:10.1002/adfm.202303701  (2023).
	P. A. Banks, E. M. Kleist, and M. T. Ruggiero. Investigating the function and design of molecular materials through terahertz vibrational spectroscopy. Nature Reviews Chemistry, 7, 480–495. doi:10.1038/s41570-023-00487-w  (2023).
	A. D. Stephens, J. Kölbel, R. Moons, C. W. Chung, M. T. Ruggiero, N. Mahmoudi, T. A. Shmool, T. M. McCoy, D. Nietlispach, A. F. Routh, F. Sobott, J. A. Zeitler, and G. S. Kaminski Schierle. Decreased water mobility contributes to increased α‐synuclein aggregation. Angewandte Chemie International Edition, 62 (7), e202212063. doi:10.1002/anie.202212063  (2023).
2022
	P. A. Banks, A. M. Dyer, A. C. Whalley, and M. T. Ruggiero. Side-Chain Torsional Dynamics Strongly Influence Charge Transport in Organic Semiconductors. Chemical Communications 58 (92), 12803-12806. doi:10.1039/D2CC04979A  (2022).Featured on Journal Front Cover. Featured on as part of Emerging Investigators 2022 Collection.
	A. D. Stephens, J. Kolbel, R. Moons, C.-W. Chung, M. T. Ruggiero, N. Mahmoudi, T. A. Shmool, T. M. McCoy, D. Nietlispach, A. F. Routh, F. Sobott, J. A. Zeitler, and G. S. Kaminski Schierle. Decreased Water Mobility Contributes To Increased &alpha-Synuclein Aggregation. Angewandte Chemie, 62 (7), e202212063. doi:10.1002/anie.202212063  (2022).
	R. Oktavian, R. G. Schireman, L. T. Glasby, G. Huang, F. Zanca, D. Fairen-Jimenez, M. T. Ruggiero, and P. Z. Moghadam. Computational Characterization of Zr-Oxide MOFs for Adsorption Applications. ACS Applied Materials & Interfaces 14 (51), 56938–56947. doi:10.1021/acsami.2c13391  (2022).
	R. G. Schireman, J. Maul, A. Erba, and M. T. Ruggiero. Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description. Journal of Chemical Theory and Computation 18 (7), 4428–4437. doi:10.1021/acs.jctc.2c00217  (2022).
2021
	E. Kleist, and M. T. Ruggiero. Advances in Low-Frequency Vibrational Spectroscopy and Applications in Crystal Engineering. Crystal Growth & Design, 22 (2), 939–953. doi:10.1021/acs.cgd.1c00850  (2021). Featured on Journal Front Cover.
	A. D. Stephens, M. N. Qaisrani, M. T. Ruggiero, G. M. C. González Lebrero, S. T. E. Jones, E. Poli, A. D. Bond, P. J. Woodhams, E. M. Kleist, L. Grisanti, R. Gebauer, J. A. Zeitler, D. Credgington, A. Hassanali, and G. S. Kaminski Schierle. Short Hydrogen Bonds Enhance Nonaromatic Protein-related Fluorescence. Proceedings of the National Academy of Sciences, 118 (21). doi:10.1073/pnas.2020389118  (2021)
	P. Banks, L. Burgess, and M. T. Ruggiero. The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra. Physical Chemistry Chemical Physics, 23 (36), 20038-20051. doi:10.1039/D1CP02496E  (2021).
	Z. Song, X. Liu, A. Ocean, S. Shen, Q. Li, Y. Sun, and M. T. Ruggiero. Low-frequency Vibrational Spectroscopy: A New Tool for Revealing Crystalline Magnetic Structures in Iron Phosphate Crystals. Physical Chemistry Chemical Physics, 23 (39), 22241-22245. doi:10.1039/D1CP03424C  (2021). Selected as a 2021 PCCP HOT Article.
2020
	M. Hutereau, P. A. Banks, B. Slater, J. A. Zeitler, A. D. Bond, and M. T. Ruggiero. Resolving Anharmonic Lattice Dynamics in Molecular Crystals with X-ray Diffraction and Terahertz Spectroscopy. Physical Review Letters, 125 (10), 103001. doi:10.1103/PhysRevLett.125.103001  (2020)
	W. Zhang, Z. Song, M. T. Ruggiero, and D. M. Mittleman. Terahertz Vibrational Motions Mediate Gas Uptake in Organic Clathrates. Crystal Growth & Design, 20 (9), 5638-5643. doi:10.1021/acs.cgd.0c00797 Selected as ACS Editors Choice. (2020)
	P. A. Banks, J. Maul, M. Mancini, A. C. Whalley, A. Erba, and M. T. Ruggiero. Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations. Journal of Materials Chemistry C, 8 (31), 10917-10925. doi:10.1039/D0TC01676D  (2020)
	P. A. Banks, Z. Song, and M. T. Ruggiero. Assessing the Performance of Density Functional Theory Methods on the Prediction of Low-Frequency Vibrational Spectra. Journal of Infrared, Millimeter, and Terahertz Waves, 41 (11), 1411-1429. doi:10.1007/s10762-020-00700-7  (2020)
	M. T. Ruggiero. Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids. Journal of Infrared, Millimeter, and Terahertz Waves, 41, 491–528(2020). doi:10.1007/s10762-020-00670-w  (2020)
	W. Zhang, Z. Song, M. T. Ruggiero, and D. M. Mittleman. Assignment of Terahertz Modes in Hydroquinone Clathrates. Journal of Infrared, Millimeter, and Terahertz Waves, 41 (11), 1355-1365. doi:10.1007/s10762-020-00670-w  (2020)
	H. Hoshina, T. Kanemura, and M. T. Ruggiero. Exploring the Dynamics of Bound Water in Nylon Polymers with Terahertz Spectroscopy. Journal of Physical Chemistry B, 124 (2), 422–429. doi:10.1021/acs.jpcb.9b10058  (2020)
2019
	G. Schweicher, G. D’Avino, M. T. Ruggiero, D. J. Harkin, K. Broch, D. Venkateshvaran, G. Liu, A. Richard, C. Ruzie, J. Armstrong, A. R. Kennedy, K. Shankland, K. Takimiya, Y. H. Geerts, J. A. Zeitler, S. Fratini, H. Sirringhaus. Chasing the `Killer’ Phonon Mode for the Rational Design of Low Disorder, High Mobility Molecular Semiconductors. Advanced Materials, 1902407 doi:10.1002/adma.201902407  (2019)
	E. O. Kissi, M. T. Ruggiero, N.-J. Hempel, Z. Song, H. Grohganz, T. Rades, K. Löbmann. Characterising Glass Transition Temperatures and Glass Dynamics in Mesoporous Silica-Based Amorphous Drugs. Physical Chemistry Chemical Physics, 21, 19686-19694 doi:10.1039/C9CP01764J  (2019)
	M. T. Ruggiero S. Ciuchi, S. Fratini, and G. D’Avino. Electronic Structure, Electron-Phonon Coupling and Charge Transport in Crystalline Rubrene Under Mechanical Strain. Journal of Physical Chemistry C, 123 (26), 15897–15907 doi:10.1021/acs.jpcc.9b01902  (2019)
	R. S. C. M. Q. Antonino, M. T. Ruggiero, Z. Song, T. L. Nascimento, E. M. Lima, A. Bohr, M. M. Knopp, and K. Löbmann. Impact of Drug Loading in Mesoporous Silica-Amorphous Formulations on the Physical Stability of Drugs with High Recrystallization Tendency. International Journal of Pharmaceutics, 1, 10026 doi:10.1016/j.ijpx.2019.100026  (2019)
	S. Fan, M. T. Ruggiero, Z. Song, Z. Qian, and V. P. Wallace. Correlation Between Saturated Fatty Acid Chain-Length and Intermolecular Forces Determined with Terahertz Spectroscopy. Chemical Communications, In Press doi:10.1039/C9CC00141G  (2019)
	J. Hou, P. D. Sutrisna, T. Wang, S. Gao, Q. Li, C. Zhou, S. Sun, H.-C. Yang, F. Wei, M. T. Ruggiero, J. A. Zeitler, A. K. Cheetham, K. Liang, and V. Chen, Unraveling the Interfacial Structure-Performance Correlation of Flexible Metal-Organic Framework Membranes on Polymeric Substrates. ACS Applied Materials and Interfaces, 11 (5), 5570-5577 doi:10.1021/acsami.8b20570  (2019)
	N. Azzarelli, S. Ponnala, A. Aguirre, S. J. Dampf, M. P. Davis, M. T. Ruggiero, V. Lopez Diaz, J. W. Babich, M. Coogan, T. Korter, R. P. Doyle, and J. Zubieta, Defining the Origins of Multiple Emission/Excitation in Rhenium-Bisthiazole Complexes. Inorganica Chimica Acta 489, 301-309 doi:10.1016/j.ica.2019.01.028  (2019)
2018
	J. Maul, M. R. Ryder, M.T. Ruggiero, and A. Erba, Pressure Driven Mechanical Anisotropy and Destabilization in Zeolitic Imidazolate Frameworks. Physical Review B 99, 014102, doi:10.1103/PhysRevB.99.014102  (2018)
	M.T. Ruggiero, J.J. Sutton, S.J. Fraser-Miller, A.J. Zaczek, T.M. Korter, K.C. Gordon and J.A. Zeitler, Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations, Crystal Growth & Design, doi:10.1021/acs.cgd.8b00623 (2018).
	W. Zhang, J. Maul, D. Vulpe, P.Z. Moghadam, D. Fairen-Jimenez, D.M. Mittleman, J.A. Zeitler, A. Erba, and M.T. Ruggiero. Probing the mechanochemistry of metal-organic frameworks with low-frequency vibrational spectroscopy, Journal of Physical Chemistry C, doi:10.1021/acs.jpcc.8b08334 Preprint available on ChemRxiv, doi:10.26434/chemrxiv.6244892.v1, Featured on Journal Front Cover. (2018)
	Yiwen Sun, Riccardo Degl’Innocenti, David Ritchie, Harvey Beere, Long Xiao, Michael T. Ruggiero, J. Axel Zeitler, Rayko Stantchev, Danni Chen, Emma Pickwell-MacPherson, Zhengchun Peng, and Xudong Liu. Graphene-Loaded Metal Wire Grating for Deep and Broadband THz Modulation in Total Internal Reflection Geometry, Photonics Research, (2018)
	M.T. Ruggiero, W. Zhang, A.D. Bond, D.M. Mittleman, and J.A. Zeitler, Uncovering the connection between low-frequency dynamics and phase transformation phenomena in molecular solids, Physical Review Letters, 120, 196002, doi:10.1103/PhysRevLett.120.196002  (2018)
	Q. Li, A.J. Zaczek. T.M. Korter, J.A. Zeitler and M.T. Ruggiero, Methyl-rotation dynamics in metal–organic frameworks probed with terahertz spectroscopy, Chemical Communications, 54, 5776-5779, doi:10.1039/C8CC02650E (2018). Preprint available on ChemRxiv at doi:10.26434/chemrxiv.5995078.v1
	M.T. Ruggiero, J. Kölbel, Q. Li and J.A. Zeitler, Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods, Faraday Discussions, doi:10.1039/C8FD00042E (2018)
	E.O. Kissi, H. Grohganz, K. Löbmann, M.T. Ruggiero, J.A. Zeitler and T. Rades, The glass transition temperature of the β-relaxation as the major predictive parameter for recrystallization of neat amorphous drugs, Journal of Physical Chemistry B, doi:10.1021/acs.jpcb.7b10105 (2018).
2017
	M.T. Ruggiero, J.A. Zeitler and T.M. Korter, Concomitant polymorphism and the martensitic-like transformation of an organic crystal, Physical Chemistry Chemical Physics, doi:10.1039/C7CP04666A (2017).
	M.T. Ruggiero, J. Sibik, A. Erba, J.A. Zeitler and T.M. Korter, Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts, Physical Chemistry Chemical Physics, doi:10.1039/C7CP05544G (2017).
	A.S. Larsen, M.T. Ruggiero, K.E. Johansson, J.A. Zeitler and J. Rantanen, Tracking dehydration mechanisms in crystalline hydrates with molecular dynamics simulations, Crystal Growth and Design, accepted, doi:10.1021/acs.cgd.7b00889 (2017).
	M.T. Ruggiero, M. Krynski, E. Ofosu Kissi, J. Sibik, D. Markl, N.Y. Tan, D. Arslanov, W. van der Zande, B. Redlich, T.M. Korter, H. Grohganz, K. Lobmann, T. Rades, S.R. Elliott and J.A. Zeitler, The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisation, Physical Chemistry Chemical Physics, doi:10.1039/C7CP06664C (2017); preprint available on ChemRxiv at doi:10.26434/chemrxiv.5328235.v1
	M.T. Ruggiero, J.A. Zeitler, A. Erba. Intermolecular Anharmonicity in Molecular Crystals: Interplay between Experimental Low-Frequency Dynamics and Quantum Quasi-Harmonic Simulations of Solid Purine. Chemical Communications, 53, 3781-3784, doi:10.1039/C7CC00509A (2017).
2016
	M.T. Ruggiero, J.A. Zeitler. Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab initio Simulations. Journal of Physical Chemistry B. 120 (45), 11733-11739, doi:10.1021/acs.jpcb.6b10248 (2016).
	M.T. Ruggiero, J. Sibik, J.A. Zeitler, T.M. Korter. Examination of L-Glutamic Acid Polymorphs by Solid-State Density Functional Theory and Terahertz Spectroscopy, Journal of Physical Chemistry A, 120 (38), 7490-7495, doi:10.1021/acs.jpca.6b05702 (2016).
	M.T. Ruggiero, J. Sibik, R. Orlando, J.A. Zeitler and T.M. Korter, Measuring the Elasticities of Poly-L-Proline Helices with Terahertz Spectroscopy, Angewandte Chemie Int. Ed., 128, 6991-6995, doi:10.1002/ange.201602268 (2016). Featured on Journal Front Cover. Featured by C&E News, Terahertz Radiation Probes Polymers. 94, 30–31 (2016).
	M.T. Ruggiero, J. Gooch, J. Zubieta, and T.M. Korter, Evaluation of Range-Corrected Density Functionals for the Simulation of Pyridinium-Containing Molecular Crystals, Journal of Physical Chemistry A, 120 (6), 939-947, doi:10.1021/acs.jpca.5b11458 (2016).
	M.T. Ruggiero and T.M. Korter, The Crucial Role of Water in Shaping Low-Barrier Hydrogen Bonds, Physical Chemistry Chemical Physics, 18 (7), 5521-5528, doi:10.1039/C5CP07760E (2016).
	M.T. Ruggiero and T.M. Korter, Uncovering the Terahertz Spectrum of Copper Sulfate Pentahydrate, Journal of Physical Chemistry A, 120 (2), 227-232, doi:10.1021/acs.jpca.5b10063 (2016).
2015
	M.T. Ruggiero, A. Erba, R. Orlando, and T.M. Korter, Origins of Contrasting Copper Coordination Geometries in Crystalline Copper Sulfate Pentahydrate, Physical Chemistry Chemical Physics, 17 (46), 31023-31029, doi:10.1039/C5CP05554G (2015).
	A. Erba, M.T. Ruggiero, T.M. Korter, and R. Dovesi, Piezo-Optic Tensor of Crystals from Quantum-Mechanical Calculations, Journal of Chemical Physics, 143 (14), 144504, doi:10.1063/1.4932973 (2015).
	N.Y. Tan, M.T. Ruggiero, C. Orellana-Tavra, T. Tian, A.D. Bond, T.M. Korter, D. Fairen-Jimenez and J.A. Zeitler, Investigation of the terahertz vibrational modes of ZIF-8 and ZIF-90 with terahertz time-domain spectroscopy, Chemical Communications, 51, 16037-16040, doi:10.1039/C5CC06455D (2015). Featured on Journal Front Cover.
	M.T. Ruggiero, T. Bardon, M. Strlic, P.F. Taday, and T.M. Korter, The Role of Terahertz Polariton Absorption in the Characterization of Crystalline Iron Sulfate Hydrates, Physical Chemistry Chemical Physics, 17 (14), 9326-9334, doi:10.1039/C5CP01195G (2015).
	D.V. Nickel, M.T. Ruggiero, T.M. Korter, and D.M. Mittleman, Terahertz Disorder-Localized Rotational Modes and Lattice Vibrational Modes in the Oreintationally Disordered and Ordered Phases of Camphor, Physical Chemistry Chemical Physics, 17 (10), 6734-6740, doi:10.1039/C4CP04947K (2015). Featured on Journal Front Cover.
2014
	M.T. Ruggiero, T. Bardon, M. Strlic, P.F. Taday, and T.M. Korter, Assignment of the Terahertz Spectra of Crystalline Copper Sulfate Hydrates via Solid-State Density Functional Theory, Journal of Physical Chemistry A, 118 (43), 10101-10108, doi:10.1021/jp507927c (2014).