Authors: Hirscher, M., Yartys, V.A., Baricco, M., Bellosta von Colbe, J., Blanchard, D., Bowman, R.C., Broom, D.P., Buckley, Craig, Chang, F., Chen, P., Cho, Y.W., Crivello, J.C., Cuevas, F., David, W.I.F., de Jongh, P.E., Denys, R.V., Dornheim, M., Felderhoff, M., Filinchuk, Y., Froudakis, G.E., Grant, D.M., Gray, E.M.A., Hauback, B.C., He, T., Humphries, Terry, Jensen, T.R., Kim, S., Kojima, Y., Latroche, M., Li, H.W., Lototskyy, M.V., Makepeace, J.W., Møller, K.T., Naheed, L., Ngene, P., Noréus, D., Nygård, M.M., Orimo, S.I., Paskevicius, Mark, Pasquini, L., Ravnsbæk, D.B., Veronica Sofianos, M., Udovic, T.J., Vegge, T., Walker, G.S., Webb, C.J., Weidenthaler, C., Zlotea, C.
Subject Terms: Science & Technology, Physical Sciences, Technology, Chemistry, Physical, Materials Science, Multidisciplinary, Metallurgy & Metallurgical Engineering, Hydrogen storage materials, Porous materials, Liquid hydrogen carriers, Complex metal hydrides, Intermetallic hydrides, Magnesium based materials, Low dimensional hydrides, Electrochemical energy storage, Heat storage, Hydrogen energy systems, X-RAY-DIFFRACTION, TRANSITION-METAL HYDRIDES, IN-SITU NEUTRON, HIGH-ENTROPY ALLOYS, RE-BOROHYDRIDES RE, AMMONIA DECOMPOSITION CATALYSTS, NUCLEAR-MAGNETIC-RESONANCE, MEDIATED NITROGEN TRANSFER, DENSITY-FUNCTIONAL THEORY, RARE-EARTH R
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Authors: Ekundayo, Jamiu, Rezaee, Reza, Fan, Chunyan
Subject Terms: Science & Technology, Technology, Energy & Fuels, Engineering, Chemical, Canning basin, Ordovician goldwyer formation, Pore saturation, Sorption hysteresis, TOC-Normalized clay, Adsorbed phase density, DENSITY-FUNCTIONAL THEORY, METHANE ADSORPTION, HIGH-PRESSURE, CARBON-DIOXIDE, NITROGEN ADSORPTION, SORPTION ISOTHERMS, PORE STRUCTURE, CO2 SORPTION, COAL
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/89560
Authors: Zhou, G., Zhao, Shiyong, Wang, T., Yang, S.Z., Johannessen, B., Chen, H., Liu, C., Ye, Y., Wu, Y., Peng, Y., Jiang, San Ping, Zhang, Q., Cui, Y.
Subject Terms: Science & Technology, Physical Sciences, Technology, Chemistry, Multidisciplinary, Physical, Nanoscience & Nanotechnology, Materials Science, Physics, Applied, Condensed Matter, Science & Technology - Other Topics, Single-atom catalysts, lithium-sulfur batteries, catalytic conversion, graphene, density functional theory simulation, LITHIUM, POLYSULFIDES, OXIDATION, HOSTS, lithium−sulfur batteries
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Relation: http://purl.org/au-research/grants/arc/DP150102044; http://purl.org/au-research/grants/arc/DP180100568; http://purl.org/au-research/grants/arc/DP180100731; http://hdl.handle.net/20.500.11937/90996
Authors: Dovesi, R., Pascale, F., Civalleri, B., Doll, K., Harrison, N.M., Bush, I., D'Arco, P., Noel, Y., Rera, M., Carbonniere, P., Causa, M., Salustro, S., Lacivita, V., Kirtman, B., Ferrari, A.M., Gentile, F.S., Baima, J., Ferrero, M., Demichelis, Raffaella, De La Pierre, Marco
Subject Terms: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, HARTREE-FOCK CALCULATIONS, DENSITY-FUNCTIONAL THEORY, ELECTRON-SPIN-RESONANCE, SELF-CONSISTENT THEORY, AB-INITIO APPROACH, PERIODIC-SYSTEMS, SUBSTITUTIONAL NITROGEN, MAGNETIC-PROPERTIES, LINEAR-COMBINATION, EXACT-EXCHANGE
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Relation: http://purl.org/au-research/grants/arc/FT180100385; http://hdl.handle.net/20.500.11937/90823
Authors: Yuan, Yujie, Rezaee, Reza, Al-khdheeawi, Emad, Hu, S.Y., Verrall, M., Zou, Jie, Liu, K.
Subject Terms: Science & Technology, Technology, Energy & Fuels, Engineering, Chemical, DENSITY-FUNCTIONAL THEORY, CLAY BOUND WATER, ORGANIC-MATTER, SIZE DISTRIBUTION, NITROGEN ADSORPTION, METHANE ADSORPTION, ALBANY SHALE, GAS-STORAGE, POROSITY, MATURITY
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/89579
Authors: Liu, J., Li, Xin Yong, Zhao, Q., Hao, C., Wang, Shaobin, Tade, Moses
Subject Terms: in situ Fourier transform infrared spectroscopy, SO2-poisoning, density functional theory calculations, CN species, selective catalytic reduction
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/41015
Authors: Sakkiah, S., Arooj, Mahreen, Lee, K., Torres, J.
Subject Terms: Sirtuin, Density functional theory, Ligand-based pharmacophore model, Activator, Bayesian model
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/40389
Subject Terms: SiC2N4, density functional theory, elastic anisotropy, Debye temperature
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/7243
Authors: De La Pierre, Marco, Orlando, R., Maschio, L., Doll, K., Ugliengo, P., Dovesi, R.
Subject Terms: reflectance spectrum, dielectric properties, density functional theory, vibrational properties, olivine forsterite, ab initio, IR frequencies, simulation, CRYSTAL code
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Relation: http://hdl.handle.net/20.500.11937/17596
Authors: Merten, C., Jalkanen, Karl, Weiss, V., Hartwig, A.
Subject Terms: ion pairing, density functional theory, Coulomb interaction, keto-enol equilibrium, vibrational circular dichroism
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/20898
Authors: Gale, Julian, Wright, Kathleen, Hudson-edwards, Karen
Subject Terms: density functional theory, Alunite, hydronium, simulation
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/29352
Authors: Carter, Damien, Warschkow, O., Marks, Nigel, McKenzie, D.
Subject Terms: elemental semiconductors, density functional theory, phosphorus, silicon, band structure
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Relation: http://hdl.handle.net/20.500.11937/4207
Authors: Addicoat, M., Buntine, Mark, Yates, B., Metha, G.
Subject Terms: carbon monoxide, density functional theory, reaction pathways, associative and dissociative binding, transition metal clusters
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/7075
Authors: Berry, A., Walker, A., Herman, J., O'Neil, H., Foran, G., Gale, Julian
Subject Terms: hydrous defects, Nominally anhydrous minerals, Density functional theory, XANES, EXAFS, Forsterite
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/33653
Authors: Ford, M., Hoft, R., Gale, Julian
Subject Terms: Thiol adsorption, Density functional theory, Gold-thiol, Self-assembled monolayers
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/13086
Authors: Wright, Kathleen, Wells, S., Alfe, A., Blanchard, L., Brodholt, J., Catlon, R., Calleja, M., Price, D., Tyler, R.
Subject Terms: Pyrrhotite, Troilite, Generalized gradient corrections, Density functional theory
File Description: restricted
Relation: http://www.journalsonline.tandf.co.uk/openurl.asp?genre+article&id=doi:10.1080/08927020500066361; http://hdl.handle.net/20.500.11937/19200
Authors: Bohr, H., Jalkanen, Karl, Malik, F.
Subject Terms: continuum Auger processes, isomers, density functional theory (DFT), photolyase, intersystem crossing, electronic excited states, thymine dimer, UV-activated thymine
File Description: restricted
Relation: http://hdl.handle.net/20.500.11937/18557
Authors: Gale, Julian, Soler, J., Artacho, E., Garcia, A., Junquera, J., Ordejon, P., Sanchez-Portal, D.
Subject Terms: materials, density functional theory, linear-scaling, ab initio, theory
File Description: unknown
Authors: Cankurtaran, Burak O.
Subject Terms: divide-and-conquer (D&C), density functional theory (DFT), electronic structure, large systems, SIESTA (Spanish initiative for electronic simulations with thousands of atoms), linear-scaling methods, first principles calculations
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Relation: http://hdl.handle.net/20.500.11937/24
Authors: Paglia, Gianluca
Subject Terms: structural evolution, density functional theory, gamma-Alumina, aluminas, assessment of hydrogen content, Rietveld analysis, small angle X-ray scattering, kappa alumina, neutron scattering, spinel based structures, infrared analysis, interatomic potentials, structure determination, c symmetry based structures, electron microscopy, gamma-prime alumina
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Relation: http://hdl.handle.net/20.500.11937/2341