Publications from Research Conducted at VISION

Vibrational Spectrometer

VISION | BL-16B | SNS

Publications from Research Conducted at VISION

The following 232 publications were retrieved from PuSH (Publications of SNS and HFIR)

2025 1 Publications

Han Y., Huang W., He M., An B., Chen Y., Kippax-Jones M., Li J., Frogley M.D., Li C., Crawshaw D., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Day S., Thompson S., Nikiel M., Lee D., Schroder M., Yang S., et al. ., "Trace benzene capture by decoration of structural defects in metal-organic framework materials", Nature Materials, 23, 1531–1538 (2025).

2024 25 Publications

Bone A.N., "Investigation of Magnetic, Spectroscopic, and Structural Properties of Molecular Metal Compounds", Ph.D. Dissertation, The University of Tennessee (2024).

Carrion C.C., Farrando-Perez J., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., Silvestre-Albero J., "Zr-Porphyrin Metal-Organic Framework as nanoreactor for boosting the formation of hydrogen clathrates", Angewandte Chemie International Edition, 63, 6, e202315280 (2024).

Cen Z., Han X., Lin L., Yang S., Han W., Wen W., Yuan W., Dong M., Ma Z., Li F., Ke Y., Dong J., Zhang J., Liu S., Li J., Li Q., Wu N., Xiang J., Wu H., Cai L., Hou Y., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Ferrer P., Grinter D.C., Held G., Liu Y, "Upcycling of polyethylene to gasoline through a self-supplied hydrogen strategy in a layered self-pillared zeolite", Nature Chemistry, 16, 871–880 (2024).

Chun D.J., McCord A., Mokhtari-Nori N., Dai S., Larese J.Z., Daemen L.L., Lokitz B.S., Kilbey S.M., "Physical and Chemical Responses of Amidine-Containing Polymers in the Capture and Release of CO2", Macromolecules, 57, 11177–11189 (2024).

Chung D., "Polymer Bearing Cyclic or Linear Amidines: Exploring the Physical and Chemical Responses to Reversible Capture and Release of Carbon Dioxide", Ph.D. Dissertation, University of Tennessee (2024).

Ciocarlan R.G., Farrando-Perez J., Arenas-Esteban D., Houlleberghs M., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., Breynaert E., Martens J., Bals S., Silvestre-Albero J., Cool P., "Tuneable mesoporous silica material for hydrogen storage application via nano-confined clathrate hydrate construction", Nature Communications, 15, 8697 (2024).

Farrando-Perez J., Missyul A., Martín-Calvo A., Abreu-Jauregui C., Ramírez-Cerezo A., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., Calero S., Carrillo-Carrion C., Silvestre-Albero J., "Molecular recognition-induced structural flexibility in ZIF-71", Journal of Materials Chemistry A, 12, 28975-28984 (2024).

Han Y., Brooks D., He M., Chen Y., Huang W., Tang B., An B., Han X.D., Kippax-Jones M., Frogley M.D., Day S., Thompson S., Rudic S., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Dejoie C., Schroder M., Yang S., "Enhanced Benzene Adsorption in Chloro-Functionalized Metal-Organic Frameworks", Journal of the American Chemical Society, 146, 28080-28087 (2024).

Hand A., Watson-Sanders B.D., Xue Z., "Spectroscopic techniques to probe magnetic anisotropy and spin-phonon coupling in metal complexes", Dalton Transactions, 53, 10, 4390-4405 (2024).

Hare B.J., Carcamo R.A., Daemen L.L., Cheng Y.Q., Getman R.B., Sievers C., "Poisoning of Pt\/γ-Al2O3 Aqueous Phase Reforming Catalysts by Ketone and Diketone-Derived Surface Species", ACS Catalysis, 14, 1480-1493 (2024).

Kramer M.J., Daemen L.L., Cheng Y.Q., Balderas-Xicohtencatl R., Ramirez-Cuesta A.J., Brown C.M., Runcevski T., "Neutron Vibrational Spectroscopic Study of the Acetonitrile:Acetylene (1:2) Cocrystal Relevant to Titan, Saturn's Moon", Crystal Growth and Design, 24, 9933–9939 (2024).

Kramer M.J., Trump B.A., Daemen L.L., Balderas-Xicohtencatl R., Cheng Y.Q., Ramirez-Cuesta A.J., Brown C.M., Runcevski T., "Neutron Vibrational Spectroscopic Study of the Acetylene: Ammonia (1:1) Cocrystal Relevant to Titan, Saturn's Moon", Journal of Physical Chemistry A, 128, 5676-5683 (2024).

Linker T.M., Krishnamoorthy A., Daemen L.L., Ramirez-Cuesta A.J., Nomura K.I., Nakano A., Cheng Y.Q., Hicks W.R., Kolesnikov A.I., Vashishta P., "Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition", Nature Communications, 15, 3911 (2024).

Maleki F., Thorley K.J., Iqbal H.F., Vong D., Maitra T., Petty A., Daemen L.L., Parkin S.R., Jurchescu O.D., Anthony J.E., Moule A.J., "Design Rules to Optimize the Intermolecular and Long-Range Packing of Organic Semiconductor Crystals", Chemistry of Materials, 36, 4794-4805 (2024).

Novak E., Daemen L.L., Jalarvo N., "Advanced Characterization of Solid-State Battery Materials Using Neutron Scattering Techniques", Materials, 17, 6209 (2024).

Oh H., Tumanov N., Ban V., Li X., Richter B., Hudson M.R., Brown C.M., Iles G.N., Wallacher D., Jorgensen S.W., Daemen L.L., Balderas-Xicohtencatl R., Cheng Y.Q., Ramirez-Cuesta A.J., Heere M., Posada-Perez S., Hautier G., Hirscher M., Jensen T.R., Filin, "Small-pore hydridic frameworks store densely packed hydrogen", Nature Chemistry, 16, 809–816 (2024).

Polo-Garzon F., Wu Z., Li Y., Zhang J., Yu X., Toups E., Lopez-Honorato E., Damron J.T., Foster J.C., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Meyer H.M., "Low-temperature dechlorination of polyvinyl chloride(PVC) for production of H2 and carbon materials usingliquid metal catalysts", Science Advances, 10, eadm9963 (2024).

Potter M.E., Cavaye H., Le Brocq J.J., Daemen L.L., Cheng Y.Q., "Using inelastic neutron scattering spectroscopy to probe CO2 binding in grafted aminosilanes", Physical Chemistry Chemical Physics, 26, 25969-25976 (2024).

Ramirez-Cuesta A.J., Xicohtencatl R.B., Cheng Y.Q., "Inelastic neutron scattering: A unique tool to study hydrogen in materials", Journal of Materials Research, 39, 727-736 (2024).

Rathnayaka S., Daemen L.L., Schneeloch J.A., Cheng Y.Q., Louca D.A., "Temperature dependence of magnetic excitations in the topological insulator CoTiO3", Physical Review B, 109, 174432 (2024).

Salek A.G., "The Formation of Carbon Materials under Extreme Conditions", Ph.D. Dissertation, Royal Melbourne Institute of Technology (2024).

Schneeloch J.A., Daemen L.L., Louca D.A., "Antiferromagnetic-ferromagnetic homostructures with Dirac magnons in the van der Waals magnet CrI3", Physical Review B, 109, 2, 024409 (2024).

Tian W., Daemen L.L., Cheng Y.Q., Li F., Fernandez-Baca J.A., "Linking NH+4 motion to magnetism in molecular multiferroic (NH4)2[FeCl5(H2O)]: A neutron vibrational spectroscopy study", Physical Review B, 110, 064410 (2024).

Vong D., Maleki F., Novak E., Daemen L.L., Moule A.J., "Measuring Intermolecular Excited State Geometry for Favorable Singlet Fission in Tetracene", Journal of Physical Chemistry Letters, 15, 5, 1188–1194 (2024).

Yabuuchi Y., Furukawa H., Carsch K.M., Klein R.A., Tkachenko N., Huang A.J., Cheng Y.Q., Taddei K.M., Novak E., Brown C.M., Head-Gordon M.P., Long J.R., "Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal-Organic Frameworks for Ambient-Temperature Hydrogen Storage", Journal of the American Chemical Society, 146, 22759–22776 (2024).

2023 21 Publications

Akhir M.P., Suprayoga E., Nugraha A.R., "Inelastic neutron scattering spectra of monolayer chromium phosphide: First-principles calculations", AIP Conference Proceedings, 2906, 1, 060002 (2023).

Brubaker Z., Isbill S., Miskowiec A., Charlton W.S., Daemen L.L., Niedziela J., "Connecting mechanical properties to hydrogen defects in PAN-based carbon fibers", Physical Review Materials , 7, 9, 093603 (2023).

Cavalcante L.S., Dettmann M., Sours T., Yang D., Daemen L.L., Gates B., Kulkarni A., Moule A.J., "Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy", Materials Horizons, 10, 187-196 (2023).

Chen S., "Study of phonon engineering using neutron scattering", Ph.D. Dissertation, University of California Riverside (2023).

Cheng Y.Q., Stone M.B., Ramirez-Cuesta A.J., "A database of synthetic inelastic neutron scattering spectra from molecules and crystals", Scientific Data, 10, 54 (2023).

Dettmann M., Cavalcante L.S., Magdaleno C., Moule A.J., "Catching the Killer: Dynamic Disorder Design Rules for Small-Molecule Organic Semiconductors", Advanced Functional Materials, 33, 14, 2213370 (2023).

Du S., Huang J., Ryder M.R., Daemen L.L., Yang C., Zhang H., Yin P., Lai Y., Xiao J., Dai S., Chen B., "Probing sub-5 Angstrom micropores in carbon for precise light olefin\/paraffin separation", Nature Communications, 14, 1197 (2023).

Frost M., Brown J.M., Gallmeier F.X., Garlea V.O., Guber K.H., Ramirez-Cuesta A.J., Schmmitt K., "CERBERUS: A Multi-Purpose Spectrometer and Alignment Station at SNS", Oak Ridge National Laboratory TM-2023/2823 (2023).

He Y., Li Y., Lei M., Polo-Garzon F., Perez-Aguilar J., Bare S.R., Formo E.V., Kim H., Daemen L.L., Cheng Y.Q., Hong K., Chi M., Jiang D., Wu Z., "Significant Roles of Surface Hydrides in Enhancing the Performance of Cu\/BaTiO2.8H0.2 Catalyst for CO2 Hydrogenation to Methanol", Angewandte Chemie International Edition, 63, 1, e202313389 (2023).

Hirschmann O., Bhakta H.H., Xiong W., "The role of IR inactive mode in W(CO)6 polariton relaxation process", Nanophotonics, 13, 11, (2023).

Isbill S., Brubaker Z., Shields A.E., Niedziela J., "Computational investigation of hydrogen-induced phonon changes in carbon fiber", Computational Materials Science, 216, 111884 (2023).

Ma Y., Han X.D., Xu S., Li Z., Lu W., An B., Lee D., Chansai S., Sheveleva A.M., Wang Z., Chen Y., Li J., Li W., Cai R., Silva I., Cheng Y.Q., Daemen L.L., Tuna F., Mclnnes E.J., Hughes L., Manuel P., Ramirez-Cuesta A.J., Haigh S.J., Hardacre C., Schrode, "Direct Conversion of Methane to Ethylene and Acetylene over an Iron-Based Metal-Organic Framework", Journal of the American Chemical Society, 145, 38, 20792–20800 (2023).

Moseley D.H., Juneja R., Daemen L.L., Sergueev I., Steinbrugge R., Leupold O., Cheng Y.Q., Cooper V.R., Lindsay L., Kidder M.K., Manley M.E., Hermann R.P., "Vibrations and Phase Stability in Mixed Valence Antimony Oxide", Inorganic Chemistry, 62, 40, 16464–16474 (2023).

Pagnareach T., "Comprehensive Studies of Magnetic Properties of Metal-Organic Frameworks and Molecular Compounds", Ph.D. Dissertation, The University of Tennessee (2023).

Tao Y., Daemen L.L., Cheng Y.Q., Neuefeind J., Louca D.A., "Investigating the magnetoelastic properties in FeSn and Fe3Sn2 flat band metals", Physical Review B, 107, 174407 (2023).

Tin P., Jenkins M.J., Xing J., Caci N., Gai Z., Jin R., Wessel S., Kryzstek J., Li C., Daemen L.L., Cheng Y.Q., Xue Z., "Haldane topological spin-1 chains in a planar metal-organic framework", Nature Communications, 14, 5454 (2023).

Venclik S., "Crystal field by the means of single-crystal Time of Flight scattering", Master's Thesis, Charles University (2023).

Vong D., Novak E., Moule A.J., Daemen L.L., "Photochemistry sample sticks for inelastic neutron scattering", Review of Scientific Instruments, 94, 085102 (2023).

Vong D., Novak E., Ruiz-Rodriguez M., Elorfi S.R., Thomas B., Morris A., Moule A.J., Daemen L.L., "Compact, portable, automatic sample changer stick for cryostats and closed-cycle refrigerators", Review of Scientific Instruments, 94, 8, 085108 (2023).

Wang Z., Sheveleva A.M., Lee D., Chen Y., Iuga D., Franks W.T., Ma Y., Li J., Li L., Cheng Y.Q., Daemen L.L., Days S.J., Ramirez-Cuesta A.J., Han B., Eggeman A.S., McInnes E.J., Tuna F., Yang S., Schroder M., "Modulation of Uptake and Reactivity of Nitrogen Dioxide in Metal-Organic Framework Materials", Angewandte Chemie International Edition, 62, e202302602 (2023).

Yu X., Moon J., Cheng Y.Q., Daemen L.L., Liu J., Kim S., Kumar A., Chi M., Fung V., Ramirez-Cuesta A.J., Wu Z., "In Situ Neutron Scattering Study of the Structure Dynamics of the Ru\/Ca2N:e- Catalyst in Ammonia Synthesis", Chemistry of Materials, 35, 2456-2462 (2023).

2022 29 Publications

An B., Li Z., Wang Z., Zeng X., Han X.D., Cheng Y.Q., Sheveleva A.M., Zhang Z., Tuna F., McInnes E.J., Frogley M.D., Ramirez-Cuesta A.J., Natrajan L.S., Wang C., Lin W., Yang S., Schroder M., "Direct photo-oxidation of methane to methanol over a mono-iron hydroxyl site", Nature Materials, 21, 932-938 (2022).

Anderson D.C., Ramirez-Cuesta A.J., Stone M.B., Eliot A.M., Sidel D.H., "Method for Producing Collimators and Other Components From Neutron Absorbing Materials Using Additive Manufacturing", (2022).

Balderas-Xicohtencatl R., Lin H.H., Lurz C., Daemen L.L., Cheng Y.Q., Cychosz Struckhoff K., Guillet-Nicolas R., Schutz G., Heine T., Ramirez-Cuesta A.J., Thommes M., Hirscher M., "Formation of a super-dense hydrogen monolayer on mesoporous silica", Nature Chemistry, 14, 1319-1324 (2022).

Brubaker Z., Miskowiec A., Cheng Y.Q., Daemen L.L., Niedziela J., "Inelastic neutron spectra of polyacrylonitrile-based carbon fibers", Physical Review Materials , 6, 013609 (2022).

Chhatre S.S., "Molecular-Scale Analysis of the Polymerization of Poly (3,4- Ethylenedioxythiophene) (PEDOT)", Ph.D. Dissertation, University of Delaware (2022).

Cladek B., Ramirez-Cuesta A.J., Everett S.M., McDonnell M.T., Daemen L.L., Cheng Y.Q., Brant Carvalho P.H., Tulk C.A., Tucker M.G., Keffer D.J., Rawn C.J., "In situ inelastic neutron scattering of mixed CH4-CO2 hydrates", Fuel, 327, 125197 (2022).

Crain C.A., "\"Wetting properties, structure, and dynamics of single and few layer films of Cyclopropane on Graphite and MgO(100) surfaces; Thermodynamic, Modeling and Neutron Scattering Study.\"", Ph.D. Dissertation, University of Tennessee (2022).

Drake H., Xiao Z., Day G.S., Vali S.W., Daemen L.L., Cheng Y.Q., Cai P., Kuszynski J.E., Lin H., Zhou H., Ryder M.R., "Influence of Metal Identity on Light-Induced Switchable Adsorption in Azobenzene-Based Metal-Organic Frameworks", ACS Applied Materials & Interfaces, 14, 11192-11199 (2022).

Farrando-Perez J., Balderas-Xicohtencatl R., Cheng Y.Q., Daemen L.L., Cuadrado-Collados C., Martinez-Escandell M., Ramirez-Cuesta A.J., Silvestre-Albero J., "Rapid and efficient hydrogen clathrate hydrate formation in confined nanospace", Nature Communications, 13, 5953 (2022).

Hare B.J., "Catalytic Fundamentals of Aqueous Phase Reforming: A Spectroscopic Approach", Ph.D. Dissertation, Georgia Institute of Technology (2022).

Kneller D.W., Gerlits O., Daemen L.L., Pavlova A., Gumbart J.C., Cheng Y.Q., Kovalevsky A., "Joint neutron\/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor", Physical Chemistry Chemical Physics, 24, 6, 3586-3597 (2022).

Li J., Smith G., Chen Y., Ma Y., Kippax-Jones M., Fan M., Lu W., Frogley M.D., Cinque G., Day S., Thompson S., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Schroder M., Yang S., "Structural and dynamic analysis of adsorption of sulphur dioxide in a series of Zr-based metal-organic frameworks", Angewandte Chemie International Edition, 61, (2022).

Li J., Wang Z., Chen Y., Cheng Y.Q., Daemen L.L., Tuna F., McInnes E.J., Day S., Ramirez-Cuesta A.J., Schroder M., Yang S., "Synthesis of Nitro Compounds from Nitrogen Dioxide Captured in a Metal-Organic Framework", Journal of the American Chemical Society, 144, 18967-18975 (2022).

Moseley D.H., Liu Z., Bone A.N., Stavretis S.E., Singh S.K., Atanasov M., Lu Z., Ozerov M., Thirunavukkuarasu K., Cheng Y.Q., Daemen L.L., Lubert-Perquel D., Smirnov D., Neese F., Ramirez-Cuesta A.J., Hill S., Dunbar K.R., Xue Z., "Comprehensive Studies of Magnetic Transitions and Spin-Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh3)2I2", Inorganic Chemistry, 61, 17123-17136 (2022).

Novak E., Daemen L.L., Ramirez-Cuesta A.J., Cheng Y.Q., Smith R.W., Egami T., Jalarvo N., "Uncovering the hydride ion diffusion pathway in barium hydride via neutron spectroscopy", Scientific Reports, 12, 6794 (2022).

Park J., Ha J., Muhammad R., Lee H.K., Balderas-Xicohtencatl R., Cheng Y.Q., Ramirez-Cuesta A.J., Streppel B., Hirscher M., Moon H.R., Oh H., "20 K H2 Physisorption on Metal-Organic Frameworks with Enhanced Dormancy Compared to Liquid Hydrogen Storage", ACS Applied Energy Materials, 6, 18, 9057–9064 (2022).

Parker S.F., Williams K.P., Smith T.M., Ramirez-Cuesta A.J., Daemen L.L., "Vibrational Spectroscopy of Hexahalo Complexes", Inorganic Chemistry, 61, 15, 5844–5854 (2022).

Perrichon A., "On the spectral resolution of the broad-band indirect-geometry time-of-flight neutron spectrometer TOSCA", Nuclear Instruments and Methods in Physics Research Section A, 1041, 167401 (2022).

Ramirez-Cuesta A.J., Smith R.W., Mamontov E., Cheng Y.Q., "ICE-MAN the Integrated Computational Environment for Modeling and Analysis for Neutrons at ORNL", EPJ Web of Conferences, QENS/WINS 2022 – 15th Edition of the QENS Series and 10th of the WINS Workshops, (2022).

Sato T., Ikeda K., Honda T., Daemen L.L., Cheng Y.Q., Otomo T., Sagayama H., Ramirez-Cuesta A.J., Takagi S., Kono T., Yang H., Luo W., Lombardo L., Zuttel A., Orimo S.I., "Effect of Co-Substitution on Hydrogen Absorption and Desorption Reactions of YMgNi4-Based Alloys", Journal of Physical Chemistry C, 126, 40, 16943–16951 (2022).

Schneeloch J.A., Tao Y., Cheng Y.Q., Daemen L.L., Xu G., Zhang Q., Louca D.A., "Gapless Dirac magnons in CrCl3", npj Quantum Materials, 7, 66 (2022).

Strange N.A., Adak S., Stroupe Z., Crain C.A., Novak E., Daemen L.L., Larese J.Z., "A multi-faceted structural, thermodynamic, and spectroscopic approach for investigating ethanol dehydration over transition phase aluminas", Physical Chemistry Chemical Physics, 25, 590-603 (2022).

Stroupe Z., "Experimental Physical Chemistry Applications for Material Science: The Neutron Vibrational Spectrum of Biaxially-Oriented PET and HKUST-1 as a QCM-Based Ethylene Sensor", Ph.D. Dissertation, University of Tennessee (2022).

Stroupe Z., Strange N.A., Daemen L.L., Larese J.Z., "Inelastic Neutron Scattering from Thin Film Biaxially Oriented Polyethylene Terephthalate", Journal of Physical Chemistry A, (2022).

Tin P., Bone A.N., Bui N.N., Zhang Y.Q., Chang T., Moseley D.H., Ozerov M., Krzystek J., Cheng Y.Q., Daemen L.L., Song L., Chen Y.S., Shao D., Wang X.Y., Chen X.T., Xue Z., "Advanced Spectroscopic and Computational Studies of a Cobalt(II) Coordination Polymer with Single-Ion-Magnet Properties", Journal of Physical Chemistry C, (2022).

Torres J., Buck Z.N., Kaiser H., Mamontov E., Tyagi M., Hansen F.Y., Herwig K.W., Daemen L.L., Kidder M.K., Taub H., "Study of the water dynamics near hydrophilic, nanostructured CuO surfaces by quasielastic and inelastic neutron scattering", AIP Advances, 12, 065124 (2022).

Vong D., Nematiaram T., Dettmann M., Murrey T.L., Cavalcante L.S., Gurses S.M., Radhakrishnan D., Daemen L.L., Anthony J.E., Koski K.J., Kronawitter C.X., Troisi A., Moule A.J., "Quantitative Hole Mobility Simulation and Validation in Substituted Acenes", Journal of Physical Chemistry Letters, 13, 24, 5530-5537 (2022).

Waitt C., "First-Principles Studies of Heterogeneous Catalytic Systems: Reactivity and Stability of Surfaces and Zeolites", Ph.D. Dissertation, University of Notre Dame (2022).

Xiang S., Dong L., Wang Z.Q., Han X.D., Daemen L.L., Li J., Cheng Y.Q., Guo Y., Liu X., Hu Y., Ramirez-Cuesta A.J., Yang S., Gong X.Q., Wang Y., "A unique Co@CoO catalyst for hydrogenolysis of biomass-derived 5-hydroxymethylfurfural to 2,5-dimethylfuran", Nature Communications, 13, 3657 (2022).

2021 27 Publications

Barboun P.M., Daemen L.L., Waitt C., Wu Z., Schneider W.F., Hicks J.C., "Inelastic Neutron Scattering Observation of Plasma-Promoted Nitrogen Reduction Intermediates on Ni\/γ-Al2O3", ACS Energy Letters, 6, 2048–2053 (2021).

Cai Q., McIntire M., Daemen L.L., Li C.W., Chronister E.L., "Pressure- and temperature-dependent inelastic neutron scattering study of the phase transition and phonon lattice dynamics in para-terphenyl", Physical Chemistry Chemical Physics, 23, 8792-8799 (2021).

Cavalcante L.S., Daemen L.L., Goldman N., Moule A.J., "Davis Computational Spectroscopy Workflow—From Structure to Spectra", Journal of Chemical Information and Modeling, 61, 4486-4496 (2021).

Chapman C.W., Ramic K., Hu X., Brown J.M., Arbanas G., Kolesnikov A.I., Abernathy D.L., Daemen L.L., Ramirez-Cuesta A.J., Cheng Y.Q., Stone M.B., Liu L., Danon Y., "Thermal neutron scattering measurements and modeling of yttrium-hydrides for high temperature moderator applications", Annals of Nuclear Energy, 157, 108224 (2021).

Chen S., "The Formation of Iron (Hydr)oxides in Surface Environments: A Crystallographic and Kinetic Study", Ph.D. Dissertation, Pennsylvania State University (2021).

de Falco G., Florent M., Jagiello J., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Bandosz T.J., "Alternative view of oxygen reduction on porous carbon electrocatalysts: the substance of complex oxygen-surface interactions", iScience, 24, 3, 102216 (2021).

de Souza I.F., Paschoal V.H., Bernardino K., Lima T.A., Daemen L.L., Z Y., Ribeiro M.C., "Vibrational Spectroscopy and Molecular Dynamics Simulation of Choline Oxyanions Salts", Journal of Molecular Liquids, 340, 117100 (2021).

Dettmann M., Cavalcante L.S., Magdaleno C., Masalkovaite K., Vong D., Dull J.T., Rand B.P., Daemen L.L., Goldman N., Faller R., Moule A.J., "Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene", Journal of Chemical Theory and Computation, 17, 7313-7320 (2021).

Han X.D., Lu W., Chen Y., da Silva I., Li J., Lin L., Li W., Sheveleva A.M., Godfrey H.G., Lu Z., Tuna F., McInnes E.J., Cheng Y.Q., Daemen L.L., McPherson L.J., Teat S.J., Frogley M.D., Rudic S., Manuel P., Ramirez-Cuesta A.J., Yang S., Schroder M., "High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge Transfer in Host-Guest Binding", Journal of the American Chemical Society, 143, 8, 3153–3161 (2021).

Harrelson T.F., Dettmann M., Scherer C., Andrienko D., Moule A.J., Faller R., "Computing inelastic neutron scattering spectra from molecular dynamics trajectories", Scientific Reports, 11, 7938 (2021).

Larsen G.S., Cheng Y.Q., Daemen L.L., Lamichhane T.N., Hensley D.K., Hong K., Meyer III H.M., Monaco S.J., Levine A.M., Lee R.J., Betters E., Sitzlar K., Heineman J., West J., Lloyd P., Kunc V., Love L.J., Theodore M., Paranthaman M.P., "Polymer, Additives, and Processing Effects on N95 Filter Performance", ACS Applied Polymer Materials, 3, 2, 1022–1031 (2021).

Lin L., Fan M., Sheveleva A.M., Han X.D., Tang Z., Carter J.H., de Silva I., Parlett C.M., Tuna F., McInnes E.J., Sastre G., Rudic S., Cavaye H., Parker S.F., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Attfield M., Liu Y., Tang C.C., Han B., Yang S., "Control of zeolite microenvironment for propene synthesis from methanol", Nature Communications, 12, 822 (2021).

Mamontov E., Cheng Y.Q., Daemen L.L., Kolesnikov A.I., Ramirez-Cuesta A.J., Ryder M.R., Stone M.B., "Low rotational barriers for the most dynamically active methyl groups in the proposed antiviral drugs for treatment of SARS-CoV-2, apilimod and tetrandrine", Chemical Physics Letters, 777, 138727 (2021).

Mamontov E., Daemen L.L., Novak E., Stone M.B., "Melting and Re-Freezing Leads to Irreversible Changes in the Morphology and Molecular-Level Dynamics of Pfizer-BioNTech COVID-19 Vaccine", Medicina, 57, 12, 1343 (2021).

Marsh C., Han X.D., Li J., Lu Z., Argent S.P., da Silva I., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Thompson S., Blake A.J., Yang S., Schroder M., "Exceptional Packing Density of Ammonia in a Dual-Functionalized Metal-Organic Framework", Journal of the American Chemical Society, 143, 17, 6586–6592 (2021).

McFarlane J., Anovitz L.M., Cheshire M.C., DiStefano V.H., Bilheux H.Z., Bilheux J., Daemen L.L., Hale R., Howard R.L., Ramirez-Cuesta A.J., Santodonato L., Bleuel M., Hussey D.S., Jacobson D.L., LaManna J.M., Perfect E., Qualls L., "Water Migration and Swelling in Engineered Barrier Materials for Radioactive Waste Disposal", Nuclear Technology, 207, 1237-1256 (2021).

Miskowiec A., Pastoor K.J., Christian J.H., Niedziela J., Foley B.J., Isbill S., Shields A.E., Daemen L.L., Novak E., Nykwest E., Spano T.L., Wellons M.S., Jensen M.P., Shafe J., "Inelastic Neutron Spectra of Uranium Tetrafluoride Hydrate, UF4(H2O)2.5", Journal of Physical Chemistry C, 125, 25004-25021 (2021).

Moon J., Cheng Y.Q., Daemen L.L., Novak E., Ramirez-Cuesta A.J., Wu Z., "On the Structural Transformation of Ni\/BaH2 During a N2-H2 Chemical Looping Process for Ammonia Synthesis: A Joint In Situ Inelastic Neutron Scattering and First-Principles Simulation Study", Topics in Catalysis, 64, 685-692 (2021).

Moura N.S., Bajgiran K.R., Roman C.L., Daemen L.L., Cheng Y.Q., Lawrence J., Melvin A.T., Dooley K.M., Dorman J.A., "Catalytic Enhancement of Inductively Heated Fe3O4 Nanoparticles via Removal of Surface Ligands", ChemSusChem, 14, 4, 1122-1130 (2021).

Nikolic M., Daemen L.L., Ramirez-Cuesta A.J., Balderas-Xicohtencatl R., Cheng Y.Q., Putnam S.T., Stadie N.P., Liu X., Terreni J., Borgschulte A., "Neutron Insights into Sorption Enhanced Methanol Catalysis", Topics in Catalysis, (2021).

Novak E., Daemen L.L., Page K., Neuefeind J., Everett S.M., Egami T., Jalarvo N., "Temperature Dependent Local Atomic Structure and Vibrational Dynamics of Barium Hydride and Calcium Hydride", Journal of Physical Chemistry C, 125, 24328-24339 (2021).

Prange M.P., Graham T.R., Gorniak R., Pouvreau M., Dembowski M., Wang H.W., Daemen L.L., Schenter G.K., Bowden M.E., Nienhuis E., Rosso K.M., Clark A., Pearce C.I., "Theory-Guided Inelastic Neutron Scattering of Crystalline Alkaline Aluminate Salts Bearing Principal Motifs of Solution-State Species", Inorganic Chemistry, 60, 16229-16232 (2021).

Ramirez-Cuesta A.J., Cheng Y.Q., "The ICEMAN, a heterogeneous platform for analysis of neutron scattering data", Neutron News, 32, 15-16 (2021).

Xue Z., Bone A.N., Widener C.N., Moseley D.H., Liu Z., Lu Z., Cheng Y.Q., Daemen L.L., Ozerov M., Telser J., Thirunavukkuarasu K., Smirnov D., Greer S.M., Hill S., Kryzstek J., Holldack K., Aliabadi A., Schnegg A., Dunbar K.R., "Applying Unconventional Spectroscopies to the Single‐Molecule Magnets, Co(PPh3)2X2 (X = Cl, Br, I): Unveiling Magnetic Transitions and Spin‐Phonon Coupling", Chemistry - A European Journal, 27, 11110 (2021).

Yang G., Li X., Cheng Y.Q., Wang M., Ma D., Sokolov A.P., Kalinin S.V., Veith G.M., Nanda J., "Distilling nanoscale heterogeneity of amorphous silicon using tip-enhanced Raman spectroscopy (TERS) via multiresolution manifold learning", Nature Communications, 12, 578 (2021).

Zhang J., Cheng Y.Q., Kolesnikov A.I., Bernholc J., Lu W., Ramirez-Cuesta A.J., "Study of anharmonicity in zirconium hydrides using inelastic neutron scattering and ab-initio computer modeling", Inorganics, 9, 29 (2021).

Zheng Q., Feng T., Hachtel J., Ishikawa R., Cheng Y.Q., Daemen L.L., Xing J., Idrobo J.C., Yan J.Q., Shibata N., Ikuhara Y., Sales B.C., Pantelides S.T., Chi M., "Direct visualization of anionic electrons in an electride reveals inhomogeneities", Science Advances, 7, eabe6819 (2021).

2020 35 Publications

Borgschulte A., Terreni J., Billeter E., Daemen L.L., Cheng Y.Q., Pandey A., Łodziana Z., Hemley R.J., Ramirez-Cuesta A.J., "Inelastic neutron scattering evidence for anomalous H-H distances in metal hydrides", Proceedings of the National Academy of Sciences of the United States of America, 117, 8, 4021-4026 (2020).

Bowden M.E., Ginovska B., Jones M.O., Karkamkar A.J., Ramirez-Cuesta A.J., Daemen L.L., Schenter G.K., Miller S.A., Repo T., Chernichenko K., Leick N., Martinez M.B., Autrey T., "Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair", Inorganic Chemistry, 59, 20, 15295–15301 (2020).

Chai Y., Han X.D., Li W., Liu S., Yao S., Wang C., Shi W., da Silva I., Manuel P., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Tang C.C., Jiang L., Yang S., Guan N., Li L., "Control of zeolite pore interior for chemoselective alkyne\/olefin separations", Science, 368, 6494, 1002-1006 (2020).

Chapman C.W., Hu X., Brown J.M., Arbanas G., Kolesnikov A.I., Cheng Y.Q., Daemen L.L., "Thermal Neutron Scattering Measurements of YHx for the Transformational Challenge Reactor", Transactions of the American Nuclear Society, 122, 783-786 (2020).

Chapman C.W., Ramic K., Hu X., Brown J.M., Arbanas G., Kolesnikov A.I., Abernathy D.L., Daemen L.L., Ramirez-Cuesta A.J., Cheng Y.Q., Stone M.B., Liu L., Danon Y., "Thermal Neutron Scattering Evaluation of Yttrium Hydride - FY2020 Progress", Oak Ridge National Laboratory ORNL/TM-2020/1666 (2020).

Chen S., Coleman D., Abernathy D.L., Banerjee A., Daemen L.L., Mangolini L., Li C.W., "Giant low-temperature anharmonicity in silicon nanocrystals", Physical Review Materials , 4, 056001 (2020).

Cheng Y.Q., Kolesnikov A.I., Ramirez-Cuesta A.J., "Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories", Journal of Chemical Theory and Computation, 16, 12, 7702–7708 (2020).

Cladek B., "Local Structure and Dynamic Studies of mixed CH4-CO2 Gas Hydrates via Computational Simulation and Neutron Scattering", Ph.D. Dissertation, The University of Tennessee, Knoxville (2020).

Cuadrado-Collados C., Majid A.A., Martinez-Escandell M., Daemen L.L., Missyul A., Koh C., Albero J.S., "Freezing\/melting of water in the confined nanospace of carbon materials: Effect of an external stimulus", Carbon, 158, 346-355 (2020).

Cuadrado-Collados C., Mouchaham G., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., Aggarwal H., Missyul A., Eddaoudi M., Belmabkhout Y., Silvestre-Albero J., "Quest for an optimal methane hydrates formation in the pores of hydrolytically stable MOFs", Journal of the American Chemical Society, 142, 13391-13397 (2020).

Dajnowicz S., Cheng Y.Q., Daemen L.L., Weiss K., Gerlits O., Mueser T.C., Kovalevsky A., "Substrate Binding Stiffens Aspartate Aminotransferase by Altering the Enzyme Picosecond Vibrational Dynamics", ACS Omega, 5, 18787-18797 (2020).

Dantanarayana V., Nematiaram T., Vong D., Anthony J.E., Troisi A., Cong K.N., Goldman N., Faller R., Moule A.J., "Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials", Journal of Chemical Theory and Computation, 16, 3494-3503 (2020).

Duong T.D., Sapchenko S.A., da Silva I., Godfrey H.G., Cheng Y.Q., Daemen L.L., Manuel P., Frogley M.D., Cinque G., Ramirez-Cuesta A.J., Yang S., Schroder M., "Observation of binding of carbon dioxide to nitro-decorated metal-organic frameworks", Chemical Science, 11, 5339-5346 (2020).

Eklof-Osterberg C., Mazzei L., Granhed E.J., Wahnstrom G., Nedumkandathil R., Haussermann U., Jaworski A., Pell A.J., Parker S.F., Jalarvo N., Börjesson L., Karlsson M., "The role of oxygen vacancies on the vibrational motions of hydride ions in the oxyhydride of barium titanate", Journal of Materials Chemistry A, 8, 6360 (2020).

Gong K., "Alkali-Activated Slags: Mechanisms of Formation and Sulfate-Induced Degradation", Ph.D. Dissertation, Princeton University (2020).

Hood Z.D., Cheng Y.Q., Evans S.F., Adhikari S., Paranthaman M.P., "Unraveling the structural properties and dynamics of sulfonated solid acid carbon catalysts with neutron vibrational spectroscopy", Catalysis Today, 358, 387-393 (2020).

Jafar A., Klobes B., Sergueev I., Moseley D.H., Manley M.E., Dronskowski R., Deringer V.L., Stoffel R.P., Bessas D., Chumakov A.I., Ruffer R., Mahmoud A., Bridges C.A., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., Hermann R.P., "Phonon Spectroscopy in Antimony and Tellurium Oxides", Journal of Physical Chemistry A, 124, 7869-7880 (2020).

Kammert J., Moon J., Cheng Y.Q., Daemen L.L., Irle S., Fung V., Liu J., Page K., Ma X., Phaneuf V., Tong J., Ramirez-Cuesta A.J., Wu Z., "Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru\/C12A7 Electride Catalyst", Journal of the American Chemical Society, 142, 16, 7655-7667 (2020).

Kneller D.W., Galanie S., Phillips G., O'Neill H.M., Coates L., Kovalevsky A., "Malleability of the SARS-CoV-2 3CL Mpro Active-Site Cavity Facilitates Binding of Clinical Antivirals", Structure, 28, 12, 1313-1320.e3 (2020).

Lin L., Sheveleva A.M., da Silva I., Parlett C.M., Tang Z., Liu Y., Fan M., Han X.D., Carter J.H., Tuna F., McInnes E.J., Cheng Y.Q., Daemen L.L., Rudic S., Ramirez-Cuesta A.J., Tang C.C., Yang S., "Quantitative production of butenes from biomass-derived γ-valerolactone catalysed by hetero-atomic MFI zeolite", Nature Materials, 19, 86-93 (2020).

Liu S., Han X.D., Chai Y., Wu G., Li W., Li J., da Silva I., Manuel P., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Shi W., Guan N., Yang S., Li L., "Efficient separation of acetylene and carbon dioxide in a decorated zeolite", Angewandte Chemie International Edition, 133, 12, 6600-6606 (2020).

Liu T., Liu T., Daemen L.L., Kolesnikov A.I., Anovitz L.M., Hartl M., Cole D.R., "Vibrational Behavior of Water Adsorbed on Forsterite (Mg2SiO4) Surface", ACS Earth and Space Chemistry, 4, 1050–1063 (2020).

Mamontov E., Cheng Y.Q., Daemen L.L., Keum J.K., Kolesnikov A.I., Pajerowski D.M., Podlesnyak A., Ramirez-Cuesta A.J., Ryder M.R., Stone M.B., "Effect of Hydration on the Molecular Dynamics of Hydroxychloroquine Sulfate", ACS Omega, 5, 21231-21240 (2020).

Mamontov E., Cheng Y.Q., Daemen L.L., Kolesnikov A.I., Ramirez-Cuesta A.J., Ryder M.R., Stone M.B., "Hydration-Induced Disorder Lowers the Energy Barriers for Methyl Rotation in Drug Molecules", Journal of Physical Chemistry Letters, 11, 23, 10256−10261 (2020).

Manley M.E., Hong K., Yin P., Chi S.X., Cai Y., Hua C., Daemen L.L., Hermann R.P., Wang H., May A.F., Asta M.D., Ahmad M., "Giant isotope effect on phonon dispersion and thermal conductivity in methylammonium lead iodide", Science Advances, 6, 31, eaaz1842 (2020).

Moon J., Cheng Y.Q., Daemen L.L., Li M., Polo-Garzon F., Ramirez-Cuesta A.J., Wu Z., "Discriminating the Role of Surface Hydride and Hydroxyl for Acetylene Semi-Hydrogenation over Ceria Through in situ Neutron and Infrared Spectroscopy", ACS Catalysis, 10, 5278-5287 (2020).

Moseley D.H., Stavretis S.E., Zhu Z., Guo M., Brown C.M., Ozerov M., Cheng Y.Q., Daemen L.L., Richardson R., Knight G., Thirunavukkuarasu K., Ramirez-Cuesta A.J., Tang J., Xue Z., "Inter-Kramers Transitions and Spin-Phonon Couplings in a Lanthanide-Based Single-Molecule Magnet", Inorganic Chemistry, 59, 5218-5230 (2020).

Mozur E.M., Hope M.A., Trowbridge J.C., Halat D.M., Daemen L.L., Maughan A.E., Prisk T.R., Grey C.P., Neilson J.R., "Cesium Substitution Disrupts Concerted Cation Dynamics in Formamidinium Hybrid Perovskites", Chemistry of Materials, 32, 14, 6266-6277 (2020).

Novak E., "Structure and Hydrogen Dynamics of Alkaline Earth Metal Hydrides Investigated with Neutron Scattering", Ph.D. Dissertation, University of Tennessee (2020).

Parker S.F., Ramirez-Cuesta A.J., Daemen L.L., "The structure and vibrational spectroscopy of cryolite, Na3AlF6", RSC Advances, 10, 25856-25863 (2020).

Ramirez-Cuesta A.J., Cheng Y.Q., "Studying Materials and Processes with VISION, VirtuES and ICEMAN \uff0d Modeling INS Data with DFT Methods", hamon, 30, 154-159 (2020).

Widener C.N., "Spectroscopic Studies of Metal Complexes with Large Magnetic Anisotropy", Master's Thesis, University of Tennessee, Knoxville (2020).

Wu P., Tan S., Moon J., Yan Z., Fung V., Li N., Yang S., Cheng Y.Q., Abney C.W., Wu Z., Savara A., Momen A.M., Jiang D., Su D., Li H., Zhu W., Dai S., Zhu H., "Harnessing strong metal-support interactions via a reverse route", Nature Communications, 11, 3042 (2020).

Zhang J., "Vibrational Spectroscopy of Complex Materials: First-principles Calculations and Inelastic Neutron Scattering Study", Ph.D. Dissertation, North Carolina State University (2020).

Zhang L., Zhang X., Qian K., Li Z., Cheng Y.Q., Daemen L.L., Wu Z., Huang W., "Activation and surface reactions of CO and H2 on ZnO powders and nanoplates under CO hydrogenation reaction conditions", Journal of Energy Chemistry, 50, 351-357 (2020).

2019 27 Publications

Balderas-Xicohtencatl R., "High-Density Hydrogen Monolayer Formation and Isotope Diffusion in Porous Media", Ph.D. Dissertation, Max Planck Institute for Intelligent Systems (2019).

Cheng Y.Q., Daemen L.L., Kolesnikov A.I., Ramirez-Cuesta A.J., "Simulation of inelastic neutron scattering spectra using OCLIMAX", Journal of Chemical Theory and Computation, 15, 3, 1974-1982 (2019).

Dantanarayana V., "Predicting Dynamics in Next-Gen Organic Semiconductors", Ph.D. Dissertation, University of California Davis (2019).

Dudney N.J., Hagaman E.W., Veith G.M., Gill L.W., Sacci R.L., "Lithiated and Passivated Lithium Ion Battery Anodes", (2019).

Eklof-Osterberg C., " Structure-Dynamics Relationships in Perovskite Oxyhydrides and Alkali Silanides", (2019).

Gandara-Loe J., Missyul A., Fauth F., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., Ravikovitch P.I., Silvestre-Albero J., "New insights into the breathing phenomenon in ZIF-4", Journal of Materials Chemistry A, 7, 14552-14558 (2019).

Gong K., Cheng Y.Q., Daemen L.L., White C.E., "In situ quasi-elastic neutron scattering study on the water dynamics and reaction mechanisms in alkali-activated slags", Physical Chemistry Chemical Physics, 21, 10277 (2019).

Haberl B., Molaison J.J., Neuefeind J., Daemen L.L., Boehler R., "Modified Bridgman anvils for high pressure synthesis and neutron scattering", High Pressure Research, 39, 426-437 (2019).

Harrelson T.F., "Predicting Structure-Function Relationships of Organic Semiconductors Using Molecular Simulation and Neutron Scattering", Ph.D. Dissertation, University of California Davis (2019).

Harrelson T.F., Dantanarayana V., Xie X., Koshnick C., Nai D., Fair R., Nunez S.A., Thomas A.K., Murrey T.L., Hickner M.A., Grey J.K., Anthony J.E., Gomez E.D., Troisi A., Faller R., Moule A.J., "Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors", Materials Horizons, 6, 1, 182-191 (2019).

Li J., Han X.D., Zhang X., Sheveleva A.M., Cheng Y.Q., Tuna F., McInnes E.J., McCormick McPherson L.J., Teat S.J., Daemen L.L., Ramirez-Cuesta A.J., Schroder M., Yang S., "Capture of nitrogen dioxide and conversion to nitric acid in a porous metal-organic framework", Nature Chemistry, 11, 1085–1090 (2019).

Li L., da Silva I., Kolokolov D.I., Han X.D., Li J., Smith G., Cheng Y.Q., Daemen L.L., Morris C.G., Godfrey H.G., Jacques N.M., Zhang X., Manuel P., Frogley M.D., Murray C.A., Ramirez-Cuesta A.J., Cinque G., Tang C.C., Stepanov A.G., Yang S., Schroder M, "Post-synthetic modulation of the charge distribution in a metal-organic framework for optimal binding of carbon dioxide and sulfur dioxide", Chemical Science, 10, 5, 1472-1482 (2019).

Liu X., Chen Y., Hood Z.D., Ma C., Yu S., Sharafi A., Wang H., An K., Sakamoto J., Siegel D.J., Cheng Y.Q., Jalarvo N., Chi M., "Elucidating the mobility of H+ and Li+ ions in (Li6.25xHxAl0.25)La3Zr2O12 via correlative neutron and electron spectroscopy", Energy & Environmental Science, 12, 3, 945-951 (2019).

Mazzei L., "Local Structure and Dynamics of Proton and Hydride-Ion Conducting Perovskite Type Oxides", Ph.D. Dissertation, Chalmers University of Technology (2019).

Osti N.C., Mamontov E., Daemen L.L., Browning J.F., Keum J.K., Ho H.C., Chen J., Hong K., Diallo S.O., "Side chain dynamics in semiconducting polymer MEH-PPV", Journal of Applied Polymer Science, 136, 14, 47394 (2019).

Pandey A., Zhang J., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., "Theoretical Study of Alkali-Metal Hydrides at High Pressures: A Case of NaH Supported by Inelastic Neutron Scattering (INS) Experiments at 1 GPa and 2 GPa", Journal of Physical Chemistry A, 123, 46, 10079-10085 (2019).

Polo-Garzon F., Fung V., Nguyen L., Tang Y., Tao F., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Foo G.S., Zhu M., Wachs I.E., Jiang D., Wu Z., "Elucidation of the Reaction Mechanism for High-Temperature Water Gas Shift over an Industrial-Type Copper-Chromium-Iron Oxide Catalyst", Journal of the American Chemical Society, 141, 19, 7990-7999 (2019).

Ramic K., Wendorff C.R., Cheng Y.Q., Kolesnikov A.I., Abernathy D.L., Daemon L., Arbanas G., Leal L., Danon Y., Liu L., "Toward a better thermal scattering law of (C5O2H8)n: Inelastic neutron scattering and oClimax\u202f+\u202fNJOY2016", Annals of Nuclear Energy, 133, 425-430 (2019).

Sakr N., Patterson M.C., Daemen L.L., Poliakoff E.D., Sprunger P.T., "Vibrational and structural study of environmentally persistent free radicals (EPFRs) formed by phenol dosed metal oxide nanoparticles", Langmuir, 35, 16726-16733 (2019).

Sato T., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., Ikeda K., Aoki T., Otomo T., Orimo S.I., "Hydrogen release reaction of complex transition metal hydride with covalently bound hydrogen and hydride ions", ChemPhysChem, 20, 1392-1397 (2019).

Smith G., Eyley J.E., Han X.D., Zhang X., Li J., Jacques N.M., Godfrey H.G., Argent S.P., McPherson L.J., Teat S.J., Cheng Y.Q., Frogley M.D., Cinque G., Day S., Tang C.C., Easun T.L., Rudic S., Ramirez-Cuesta A.J., Yang S., Schroder M., "Reversible coordinative binding and separation of sulfur dioxide in a robust metal-organic framework with open copper sites", Nature Materials, 18, 1358–1365 (2019).

Stavretis S.E., Cheng Y.Q., Daemen L.L., Brown C.M., Moseley D.H., Bill E., Atanasov M., Ramirez-Cuesta A.J., Neese F., Xue Z., "Probing Magnetic Excitations in a Co(II) Single‐Molecule Magnet by Inelastic Neutron Scattering", European Journal of Inorganic Chemistry, 2019, 8, 1119-1127 (2019).

Torres J., "Neutron scattering and microscopy studies of the structure and dynamics of water near a nanostructured hydrophilic copper oxide surface", Ph.D. Dissertation, University of Missouri-Columbia (2019).

Wu L., Evans S.F., Cheng Y.Q., Navrotsky A., Moyer B.A., Harrison S., Paranthaman M.P., "Neutron Spectroscopic and Thermochemical Characterization of Lithium-Aluminum-Layered Double Hydroxide Chloride: Implications for Lithium Recovery", Journal of Physical Chemistry C, 123, 20723-20729 (2019).

Xue Z., Ramirez-Cuesta A.J., Brown C.M., Calder S., Cao H.B., Chakoumakos B.C., Daemen L.L., Huq A., Kolesnikov A.I., Mamontov E., Podlesnyak A., Wang X.P., "Neutron Instruments for Research in Coordination Chemistry", European Journal of Inorganic Chemistry, 2019, 8, 1065-1089 (2019).

Xue Z., Stavretis S.E., Moseley D.H., Fei F., Cui H.H., Cheng Y.Q., Podlesnyak A., Wang X.P., Daemen L.L., Hoffmann C., Ozerov M., Lu Z., Thirunavukkuarasu K., Smirnov D., Chang T., Chen Y.S., Ramirez-Cuesta A.J., Chen X.T., "Spectroscopic Studies of the Magnetic Excitation and Spin-Phonon Couplings in a Single-Molecule Magnet", Chemistry - A European Journal, 25, 69, 15846-15857 (2019).

Zhang J., Cheng Y.Q., Lu W., Briggs E., Ramirez-Cuesta A.J., Bernholc J., "Large-Scale Phonon Calculations Using the Real-Space Multigrid Method", Journal of Chemical Theory and Computation, 15, 12, 6859–6864 (2019).

2018 27 Publications

Berg M.C., Benetti A.R., Telling M.T., Seydel T., Yu D.H., Daemen L.L., Bordallo H.N., "Nanoscale Mobility of Aqueous Polyacrylic Acid in Dental Restorative Cements", ACS Applied Materials & Interfaces, 10, 12, 9904–9915 (2018).

Cai L., Shi Y., Hrdina K., Moore L., Wu J., Daemen L.L., Cheng Y.Q., "Low-temperature vibrational dynamics of fused silica and binary silicate glasses", Physical Review B, 97, 054311 (2018).

Chi M., Liu X., Hachtel J., Jalarvo N., Cheng Y.Q., Sakamoto J., "Elucidating Ion Transport in Lithium-Ion Conductors by Combining Vibrational Spectroscopy in STEM and Neutron Scattering", Proceedings of Microscopy & Microanalysis 2018, 1496, (2018).

Dajnowicz S., "Electronic Modulation in Pyridoxal-5'-Phosphate-Dependent Enzymes", Ph.D. Dissertation, University of Toledo (2018).

Ding J., Balachandran J., Sang X., Guo W.T., Anchell J.S., Veith G.M., Bridges C.A., Cheng Y.Q., Rouleau C.M., Poplawsky J., Bassiri-Gharb N., Unocic R.R., Ganesh P., "The Influence of Local Distortions on Proton Mobility in Acceptor Doped Perovskites", Chemistry of Materials, 30, 15, 4919-4925 (2018).

Dolyniuk J.A., Wang J., Marple M.A., Sen S., Cheng Y.Q., Ramirez-Cuesta A.J., Kovnir K., "Chemical Bonding and Transport Properties in Clathrates-I with Cu-Zn-P Frameworks", Chemistry of Materials, 30, 10, 3419–3428 (2018).

Dong L., Shao Y., Han X.D., Liu X., Xia Q., Parker S.F., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Wang Y., Yang S., "Comparison of two multifunctional catalysts [M\/Nb<inf>2<\/inf>O<inf>5<\/inf> (M = Pd, Pt)] for one-pot hydrodeoxygenation of lignin", Catalysis Science & Technology, 8, 23, 6129-6136 (2018).

Duong T.D., Sapchenko S.A., da Silva I., Godfrey H.G., Cheng Y.Q., Daemen L.L., Manuel P., Ramirez-Cuesta A.J., Yang S., Schroder M., "Optimal Binding of Acetylene to a Nitro-Decorated Metal-Organic Framework", Journal of the American Chemical Society, 140, 47, 16006–16009 (2018).

Gillis R.C., Bailey T., Gallmeier F.X., Hartl M., Iverson E.B., "Raman Spectroscopy as an ortho-para diagnostic of liquid hydrogen moderators", Journal of Physics: Conference Series, 1021, 012062 (2018).

Gillis R.C., Cheng Y.Q., Gallmeier F.X., Hartl M., Huegle T., Iverson E.B., "A sample holder for simultaneous Raman and neutron vibrational spectroscopy ", Review of Scientific Instruments, 89, 1, 013112 (2018).

Han X.D., Godfrey H.G., Briggs L., Davies A.J., Cheng Y.Q., Daemen L.L., Sheveleva A.M., Tuna F., McInnes E.J., Sun J., Drathen C., George M.W., Ramirez-Cuesta A.J., Thomas K.M., Yang S., Schroder M., "Reversible adsorption of nitrogen dioxide within a robust porous metal-organic framework", Nature Materials, 17, 691-696 (2018).

McFarlane J., Hale R., DiStefano V.H., Anovitz L.M., Bilheux H.Z., Cheshire M.C., Daemen L.L., Howard R.L., Perfect E., Hussey D.S., Jacobson D.L., LaManna J.M., "Water Migration in Engineered Barrier Materials for Radioactive Waste Disposal", Transactions of the American Nuclear Society, Vol 118. Number 1, p. 217-218, (2018).

Pandey A., Sedova A., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., "Exposing Key Vibrational Contributions to Properties of Organic Molecular Solids with High Signal, Low Frequency Neutron Spectroscopy and Ab Initio Simulations", Crystal Growth and Design, 18, 9, 4815-4821 (2018).

Parker S.F., Ramirez-Cuesta A.J., Daemen L.L., "Vibrational spectroscopy with neutrons: Recent developments", Spectrochimica Acta, Part A, 190, 518-523 (2018).

Peterson P.F., Olds D., Savici A.T., Zhou W., "Advances in utilizing event based data structures for neutron scattering experiments", Review of Scientific Instruments, 89, 9, 093001 (2018).

Pili S., Rought P., Kolokolov D.I., Lin L., da Silva I., Cheng Y.Q., Marsh C., Silverwood I.P., Garcia-Sakai V., Li M., Titman J.J., Knight L., Daemen L.L., Ramirez-Cuesta A.J., Tang C.C., Stepanov A.G., Yang S., Schroder M., "Enhancement of proton conductivity in non-porous metal-organic frameworks: the role of framework proton density and humidity", Chemistry of Materials, 30, 21, 7593–7602 (2018).

Ramic K., "From experiments to DFT simulations : comprehensive overview of thermal scattering for neutron moderator materials", Ph.D. Dissertation, Rensselaer Polytechnic Institute (2018).

Ramic K., Wendorff C.R., Cheng Y.Q., Kolesnikov A.I., Abernathy D.L., Daemen L.L., Arbanas G., Leal L., Danon Y., Liu L., "Thermal scattering law of (C2H4)n : Integrating experimental data with DFT calculations", Annals of Nuclear Energy, 120, 778-787 (2018).

Ramic K., Wendorff C.R., Feng J., Danon Y., Liu L., "Towards a Better Thermal Neutron Scattering Law Generation: oClimax + NJOY2016", Transactions of the American Nuclear Society, (2018).

Sato T., Ramirez-Cuesta A.J., Daemen L.L., Cheng Y.Q., Orimo S.I., "Evidence of Intermediate Hydrogen States in the Formation of a Complex Hydride", Inorganic Chemistry, 57, 2, 867–872 (2018).

Sharma A., "Applications of Nanoporous Materials in Gas Separation and Storage", Ph.D. Dissertation, University of Nevada Las Vegas (2018).

Stavretis S.E., "Probing Magnetic and Vibrational Properties of Molecular Compounds by Neutron Scattering", Ph.D. Dissertation, University of Tennessee (2018).

Stavretis S.E., Mamontov E., Moseley D.H., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Xue Z., "Effect of magnetic fields on the methyl rotation in a paramagnetic cobalt(II) complex. Quasielastic neutron scattering studies", Physical Chemistry Chemical Physics, 20, 32, 21119-21126 (2018).

Strobel T.A., Ramirez-Cuesta A.J., Daemen L.L., Bhadram V.S., Jenkins T., Brown C.M., Cheng Y.Q., "Quantum Dynamics of H2 Trapped within Organic Clathrate Cages", Physical Review Letters, 120, 12, 120402 (2018).

Tan S., Cheng Y.Q., Daemen L.L., Lutterman D.A., "Design of a facility for the in situ measurement of catalytic reaction by neutron scattering spectroscopy", Review of Scientific Instruments, 89, 1, 014101 (2018).

Wang J., Dolyniuk J.A., Kovnir K., "Unconventional Clathrates with Transition Metal-Phosphorus Frameworks", Accounts of Chemical Research, 5f, 1, 31–39 (2018).

Wu H., Li L., Tsuboi M., Cheng Y.Q., Wang W., Mamontov E., Uchida S., Wang Z., Yin P., "Spatial-Temporal Characteristics of Confined Polymer Motion Determine Proton Conduction of Polyoxometalate-Poly(ethylene glycol) Hybrid Nanocomposites", Journal of Physical Chemistry Letters, 9, 19, 5772–5777 (2018).

2017 19 Publications

Akbarian-Tefaghi S., "Microwave-Assisted Topochemical Manipulation of Layered Oxide Perovskites: From Inorganic Layered Oxides to Inorganic-Organic Hybrid Perovskites and Functionalized Metal-Oxide Nanosheets", Ph.D. Dissertation, University of New Orleans (2017).

Bahadur J., Contescu C.I., Ramirez-Cuesta A.J., Mamontov E., Gallego N., Cheng Y.Q., Daemen L.L., Melnichenko Y.B., "Properties of immobile hydrogen confined in microporous carbon", Carbon, 117, 383-392 (2017).

Brady M.P., Ievlev A.V., Fayek M., Leonard D.N., Frith M.G., Meyer III H.M., Ramirez-Cuesta A.J., Daemen L.L., Cheng Y.Q., Guo W.T., Poplawsky J., Ovchinnikova O.S., Thomson J., Anovitz L.M., Rother G., Shin D., Song G.L., Davis B., "Rapid Diffusion and Nanosegregation of Hydrogen in Magnesium Alloys from Exposure to Water", ACS Applied Materials & Interfaces, 9, 43, 38125–38134 (2017).

Casco M.E., Fernandez-Catala J., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Cuadrado-Collados C., Silvestre-Albero J., Ramos-Fernandez E.V., "Understanding ZIF-8 Performance upon Gas Adsorption by Means of Inelastic Neutron Scattering", Chemistry Select, 2, 9, 2750–2753 (2017).

Cheng Y.Q., Balachandran J., Bi Z., Bridges C.A., Paranthaman M.P., Daemen L.L., Ganesh P., Jalarvo N., "The influence of the local structure on proton transport in a solid oxide proton conductor La0.8Ba1.2GaO3.9", Journal of Materials Chemistry A, 5, 15507–15511 (2017).

Cuadrado-Collados C., Fernandez-Catala J., Fauth F., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Silvestre-Albero J., "Understanding the breathing phenomena in nano-ZIF-7 upon gas adsorption", Journal of Materials Chemistry A, 5, 39, 20938-20946 Go (2017).

Haberl B., Dissanayake S., Ye F., Daemen L.L., Cheng Y.Q., Li C.W., Ramirez-Cuesta A.J., Matsuda M., Molaison J.J., Boehler R., "Wide-angle diamond cell for neutron scattering", High Pressure Research, 37, 4, 495-506 (2017).

Harrelson T.F., Cheng Y.Q., Li J., Jacobs I.E., Ramirez-Cuesta A.J., Faller R., Moule A.J., "Identifying Atomic Scale Structure in Undoped\/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering", Macromolecules, 50, 6, 2424-2435 (2017).

Li Y., Cheng Y.Q., Daemen L.L., Veith G.M., Levine A.M., Lee R.J., Mahurin S.M., Dai S., Naskar A.K., Paranthaman M.P., "Neutron vibrational spectroscopic studies of novel tire-derived carbon materials", Physical Chemistry Chemical Physics, 19, 33, 22256-22262 (2017).

Mozur E.M., Maughan A.E., Cheng Y.Q., Huq A., Jalarvo N., Daemen L.L., Neilson J.R., "Orientational Glass Formation in Substituted Hybrid Perovskites", Chemistry of Materials, 29, 23, 10168–10177 (2017).

Osti N.C., Naguib M., Ganeshan K., Shin Y.K., Ostadhossein A., van Duin A.C., Cheng Y.Q., Daemen L.L., Gogotsi Y., Mamontov E., Kolesnikov A.I., "Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers", Physical Review Materials , 1, 6, 065406 (2017).

Patterson M.C., DiTusa M.F., McFerrin C.A., Kurtz R.J., Hall R.W., Poliakoff E.D., Sprunger P.T., "Formation of environmentally persistent free radicals (EPFRs) on ZnO at room temperature: Implications for the fundamental model of EPFR generation", Chemical Physics Letters, 670, 5–10 (2017).

Perticaroli S., Mostofian B., Ehlers G., Neuefeind J., Diallo S.O., Stanley C.B., Daemen L.L., Egami T., Katsaras J., Cheng X., Nickels J.D., "Structural Relaxation, Viscosity, and Network Connectivity in a Hydrogen Bonding Liquid", Physical Chemistry Chemical Physics, 19, 38, 25859-25869 (2017).

Sacci R.L., Lehmann M.L., Diallo S.O., Cheng Y.Q., Daemen L.L., Browning J.F., Doucet M., Dudney N.J., Veith G.M., "Lithium Transport in an Amorphous LixSi Anode Investigated by Quasi-elastic Neutron Scattering", Journal of Physical Chemistry C, 121, 21, 11083–11088 (2017).

Shao Y., Xia Q., Dong L., Liu X., Han X.D., Parker S.F., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., Yang S., Wang Y., "Selective production of arenes via direct lignin upgrading over a niobium-based catalyst", Nature Communications, 8, 16104 (2017).

Sharma A., Lawler K.V., Wolffis J.J., Eckdahl C.T., McDonald C.S., Rowsell J.L., Fitzgerald S.A., Forster P.M., "Hydrogen uptake on coordinatively unsaturated metal sites in VSB-5 revisited: Strong binding affinity leading to high temperature D2\/H2 selectivity", Langmuir, 33, 51, 14586–14591 (2017).

Tan S., Gray M.B., Kidder M.K., Cheng Y.Q., Daemen L.L., Lee D., Lee H.N., Ma Y., Doughty B., Lutterman D.A., "Insight into the Selectivity of Isopropanol Conversion at Strontium Titanate (100) Surfaces: A Combination Kinetic and Spectroscopic Study", ACS Catalysis, 7, 12, 8118–8129 (2017).

Weinrauch I., Savchenko I., Denysenko D., Souliou S.M., Kim H.H., Le Tacon M., Daemen L.L., Cheng Y.Q., Mavrandonakis A., Ramirez-Cuesta A.J., Volkmer D., Schuetz G., Hirscher M., Heine T., "Capture of heavy hydrogen isotopes in a metal-organic framework with active Cu(I) sites", Nature Communications, 8, 14496 (2017).

Wu Z., Cheng Y.Q., Tao F., Daemen L.L., Foo G.S., Nguyen L., Zhang X., Beste A., Ramirez-Cuesta A.J., "Direct neutron spectroscopy observation of cerium hydride species on a cerium oxide catalyst", Journal of the American Chemical Society, 139, 28, 9721–9727 (2017).

2016 12 Publications

Bandosz T.J., Seredych M., Rodriguez-Castellon E., Cheng Y.Q., Daemen L.L., Ramirez-Cuesta A.J., "Evidence for CO2 reactive adsorption on nanoporous S- and N- doped carbon at ambient conditions", Carbon, 96, 856–863 (2016).

Bousige C., Ghimbeu C.M., Vix-Guterl C., Pomerantz A.E., Suleimenova A., Vaughan G., Garbarino G., Feygenson M., Wildgruber C., Ulm F.J., Pellenq R.J., Coasne B., "Realistic molecular model of kerogen's nanostructure", Nature Materials, 15, 576-582 (2016).

Casco M.E., Cheng Y.Q., Daemen L.L., Fairen-Jimenez D., Ramos-Fernandez E.V., Ramirez-Cuesta A.J., Silvestre-Albero J., "Gate-opening effect in ZIF-8: First experimental proof using inelastic neutron scattering", Chemical Communications, 2, 3639-3642 (2016).

Dyatkin B., "Influence of Structure and Surface Chemistry of Porous Carbon Electrodes on Supercapacitor Performance", Ph.D. Dissertation, Drexel University (2016).

Dyatkin B., Zhang Y., Mamontov E., Kolesnikov A.I., Cheng Y.Q., Meyer III H.M., Cummings P.T., Gogotsi Y., " Influence of Surface Oxidation on Ion Dynamics and Capacitance in Porous and Non-Porous Carbon Electrodes", Journal of Physical Chemistry C, 120, 16, 8730–8741 (2016).

Hartl M., Gillis R.C., Daemen L.L., Olds D., Page K., Carlson S., Cheng Y.Q., Huegle T., Iverson E.B., Ramirez-Cuesta A.J., Lee Y., Muhrer G., "Hydrogen adsorption on two catalysts for the ortho- to parahydrogen conversion: Cr-doped silica and ferric oxide gel", Physical Chemistry Chemical Physics, 18, 26, 17281-17293 (2016).

Jafari A., "Sapphhire Ultraoptics for Sub-meV 121Sb and 125Te Phonon Spectroscopy", Ph.D. Dissertation, Université de Liège (2016).

Sato T., Ramirez-Cuesta A.J., Daemen L.L., Cheng Y.Q., Tomiyasu K., Takagi S., Orimo S.I., "Hydrogen release reactions of Al-based complex hydrides enhanced by vibrational dynamics and valences of metal cations", Chemical Communications, 52, 11807-11810 (2016).

Wang Z., Daemen L.L., Cheng Y.Q., Mamontov E., Bonnesen P.V., Hong K., Ramirez-Cuesta A.J., Yin P., "Nano-Confinement inside Molecular Metal Oxide Clusters: Dynamics and Modified Encapsulation Behavior", Chemistry - A European Journal, 22, 40, 14131–14136 (2016).

Yin P., Wu B., Mamontov E., Daemen L.L., Cheng Y.Q., Li T., Seifert S., Hong K., Bonnesen P.V., Keum J.K., Ramirez-Cuesta A.J., "X-ray and Neutron Scattering Study of the Formation of Core-Shell Type Polyoxometalates", Journal of the American Chemical Society, 138, 8, 2638–2643 (2016).

Zeiser I., "Helium and Hydrogen Isotope Adsorption and Separation in Metal-Organic Frameworks", Max-Plank-Institut fur Intelligente Systeme, Stuttgart (2016).

Zhai Q.G., Bu X., Mao C., Zhao X., Daemen L.L., Cheng Y.Q., Ramirez-Cuesta A.J., Feng P., "An ultra-tunable platform for molecular engineering of high-performance crystalline porous materials", Nature Communications, 7, 13645 (2016).

2015 7 Publications

Chen H., Zhang Q., Guo X., Wen X., Li J., Zhuang W., Zheng J., "Nonresonant energy transfers independent on the phonon densities in polyatomic liquids", Journal of Physical Chemistry A, 119, 4, 669-680 (2015).

Crain C.A., Strange N.A., Larese J.Z., "Inelastic Neutron Scattering Studies of Natural Silkworm Proteins", MRS Proceedings, 1793, 41-46 (2015).

Cygan R.T., Daemen L.L., Ilgen A., Krumhansl J.L., Nenoff T.M., "Inelastic Neutron Scattering and Molecular Simulation of the Dynamics of Interlayer Water in Smectite Clay Minerals", Journal of Physical Chemistry C, 119, 50, 28005–28019 (2015).

Peterson P.F., Campbell S.I., Reuter M.A., Taylor R.D., Zikovsky J., "Event-based processing of neutron scattering data", Nuclear Instruments and Methods in Physics Research Section A, 803, 24-28 (2015).

Sacci R.L., Banuelos J.L., Veith G.M., Littrell K.C., Cheng Y.Q., Wildgruber C., Jones L.L., Ramirez-Cuesta A.J., Rother G., Dudney N.J., "Structure of Spontaneously Formed Solid-Electrolyte Interphase on Lithiated Graphite Determined Using Small-Angle Neutron Scattering", Journal of Physical Chemistry C, 119, 18, 9816-9823 (2015).

Wang Z., "Neutron Scattering Investigations on the Liquid-Liquid Transition in Deeply Cooled Confined Water", Ph.D. Dissertation, Massachusetts Institute of Technology (2015).

Wang Z., Kolesnikov A.I., Ito K., Podlesnyak A., Chen S.H., "Pressure Effect on the Boson Peak in Deeply Cooled Confined Water: Evidence of a Liquid-Liquid Transition", Physical Review Letters, 115, 23, 235701 (2015).

2014 1 Publications

Jalarvo N., Gourdon O.A., Ehlers G., Tyagi M., Kumar S.K., Dobbs K.D., Smalley R.J., Guise W.E., Ramirez-Cuesta A.J., Wildgruber C., Crawford M.K., "Structure and dynamics of octamethyl-POSS nanoparticles", Journal of Physical Chemistry C, 118, 10, 5579-5592 (2014).

2009 1 Publications

Seeger P.A., Daemen L.L., Larese J.Z., "Resolution of VISION, a crystal-analyzer spectrometer", Nuclear Instruments and Methods in Physics Research Section A, 604, 719-728 (2009).