Items where Author is "Addicoat, MA"

SINGHAL, M., RICHES-SUMAN, K., PORS, K., ADDICOAT, M.A., RUIZ, A., NAYAK, S. and ELIES, J., 2024. Encapsulation and delivery of mitoxantrone using zirconium-based Metal–Organic Frameworks (MOFs) and their cytotoxic potential in breast cancer cells. Applied Sciences, 14 (5): 1902. ISSN 2076-3417

MUMAN, V., TENNYSON-DAVIES, A., ALLEGRET, O. and ADDICOAT, M.A., 2024. Reactions of N2O and CO on neutral Rh10On clusters: a density functional study. Physical Chemistry Chemical Physics, 26 (3), pp. 2218-2227. ISSN 1463-9076

DOS REIS, R.A., MAHMOUD, L.A.M., IVANOVSKA, E.H., TELFORD, R., ADDICOAT, M.A., TERRY, L.R., TING, V.P. and NAYAK, S., 2023. Biodegradable polymer‐Metal‐Organic Framework (MOF) composites for controlled and sustainable pesticide delivery. Advanced Sustainable Systems. ISSN 2366-7486

NURHUDA, M., HAFIDH, Y., DOGAN, C., PACKWOOD, D., PERRY, C.C. and ADDICOAT, M.A., 2023. Machine learning of isomerization in porous molecular frameworks: exploring functional group pair distance distributions. Inorganic Chemistry Frontiers. ISSN 2052-1553

ANIPA, V., TARZIA, A., JELFS, K.E., ALEXANDROV, E.V. and ADDICOAT, M.A., 2023. Pore topology analysis in porous molecular systems. Royal Society Open Science, 10 (2): 220813. ISSN 2054-5703

PRADHAN, A. and ADDICOAT, M.A., 2022. Photoelectrochemical water splitting by triazine based covalent organic framework. Sustainable Energy and Fuels. ISSN 2398-4902

MCNAIR, R., KUMAR, S., WONANKE, A.D.D., ADDICOAT, M.A., DRYFE, R.A.W. and SZEKELY, G., 2022. Ionic covalent organic nanosheet (iCON)–quaternized polybenzimidazole nanocomposite anion-exchange membranes to enhance the performance of membrane capacitive deionization. Desalination, 533: 115777. ISSN 0011-9164

WONANKE, A.D.D. and ADDICOAT, M.A., 2022. Effect of unwanted guest molecules on the stacking configuration of covalent organic frameworks: a periodic energy decomposition analysis. Physical Chemistry Chemical Physics. ISSN 1463-9076

MOSCARELLO, E.M., WOOTEN, B.L., SAJID, H., TICHENOR, L.D., HEREMANS, J.P., ADDICOAT, M.A. and MCGRIER, P.L., 2022. Thermal conductivity of two-dimensional benzobisoxazole-linked covalent organic frameworks with nanopores: implications for thermal management applications. ACS Applied Nano Materials. ISSN 2574-0970

XU, S., LIAO, Z., DIANAT, A., PARK, S., ADDICOAT, M.A., FU, Y., PASTOETTER, D.L., FABOZZI, F.G., LIU, Y., CUNIBERTI, G., RICHTER, M., HECHT, S. and FENG, X., 2022. Combination of Knoevenagel polycondensation and water‐assisted dynamic Michael‐addition‐elimination for the synthesis of vinylene‐linked 2D covalent organic frameworks. Angewandte Chemie International Edition. ISSN 1433-7851

NURHUDA, M., PERRY, C.C. and ADDICOAT, M.A., 2022. Performance of GFN1-xTB for periodic optimization of metal organic frameworks. Physical Chemistry Chemical Physics, 24 (18), pp. 10906-10914. ISSN 1463-9076

JIN, E., GENG, K., FU, S., YANG, S., KANLAYAKAN, N., ADDICOAT, M.A., KUNGWAN, N., GEURS, J., XU, H., BONN, M., WANG, H.I., SMET, J., KOWALCZYK, T. and JIANG, D., 2021. Exceptional electron conduction in two-dimensional covalent organic frameworks. Chem, 7 (12), pp. 3309-3324. ISSN 2451-9294

JIN, E., FU, S., HANAYAMA, H., ADDICOAT, M.A., WEI, W., CHEN, Q., GRAF, R., LANDFESTER, K., BONN, M., ZHANG, K.A.I., WANG, H.I., MÜLLEN, K. and NARITA, A., 2021. A nanographene‐based two‐dimensional covalent organic framework as a stable and efficient photocatalyst. Angewandte Chemie International Edition. ISSN 1433-7851

WONANKE, A.D.D., BENNETT, P., CALDWELL, L. and ADDICOAT, M.A., 2021. Role of host-guest interaction in understanding polymerisation in metal-organic frameworks. Frontiers in Chemistry, 9: 716294.

NAILWAL, Y., WONANKE, A.D.D., ADDICOAT, M.A. and PAL, S.K., 2021. A dual-function highly crystalline covalent organic framework for HCl sensing and visible-light heterogeneous photocatalysis. Macromolecules, 54 (13), pp. 6595-6604. ISSN 0024-9297

MEKAPOTHULA, S., WONANKE, A.D.D., ADDICOAT, M.A., BOOCOCK, D.J., WALLIS, J.D. and CAVE, G.W.V., 2021. Supramolecular chromatographic separation of C60 and C70 fullerenes: flash column chromatography vs. high pressure liquid chromatography. International Journal of Molecular Sciences, 22 (11): 5726. ISSN 1661-6596

SAPNIK, A.F., BECHIS, I., COLLINS, S.M., JOHNSTONE, D.N., DIVITINI, G., SMITH, A.J., CHATER, P.A., ADDICOAT, M.A., JOHNSON, T., KEEN, D.A., JELFS, K.E. and BENNETT, T.D., 2021. Mixed hierarchical local structure in a disordered metal–organic framework. Nature Communications, 12: 2062. ISSN 2041-1723

MEKAPOTHULA, S., WONANKE, A.D.D., ADDICOAT, M.A., WALLIS, J.D., BOOCOCK, D.J. and CAVE, G.W.V., 2021. A supramolecular cavitand for selective chromatographic separation of peptides using LC-MS/MS: a combined in silico and experimental approach. New Journal of Chemistry, 45 (1), pp. 141-146. ISSN 1144-0546

TAO, S., ZHAI, L., DINGA WONANKE, A.D., ADDICOAT, M.A., JIANG, Q. and JIANG, D., 2020. Confining H3PO4 network in covalent organic frameworks enables proton super flow. Nature Communications, 11 (1): 1981.

XU, S., LI, Y., BISWAL, B.P., ADDICOAT, M.A., PAASCH, S., IMBRASAS, P., PARK, S., SHI, H., BRUNNER, E., RICHTER, M., LENK, S., REINEKE, S. and FENG, X., 2020. Luminescent sp²-carbon-linked 2D conjugated polymers with high photostability. Chemistry of Materials, 32 (18), pp. 7985-7991. ISSN 0897-4756

QI, H., SAHABUDEEN, H., LIANG, B., POLOŽIJ, M., ADDICOAT, M.A., GORELIK, T.E., HAMBSCH, M., MUNDSZINGER, M., PARK, S., LOTSCH, B.V., MANNSFELD, S.C.B., ZHENG, Z., DONG, R., HEINE, T., FENG, X. and KAISER, U., 2020. Near–atomic-scale observation of grain boundaries in a layer-stacked two-dimensional polymer. Science Advances, 6 (33): eabb5976. ISSN 2375-2548

YANG, S., BRISTOW, J.C., ADDICOAT, M.A. and WALLIS, J.D., 2020. One step conversion of 1,5-bis(dimethylamino)naphthalene to salts of “back to back” bis-acridine derivatives. New Journal of Chemistry, 44 (23), pp. 9621-9625. ISSN 1144-0546

MOHAMMED, A.K., USGAONKAR, S., KANHEERAMPOCKIL, F., KARAK, S., HALDER, A., THARKAR, M.S., ADDICOAT, M.A., AJITHKUMAR, T.G. and BANERJEE, R., 2020. Connecting microscopic structures, meso-scale assemblies, and macroscopic Architectures in 3D-printed hierarchical porous covalent organic framework foams. Journal of the American Chemical Society, 142 (18), pp. 8252-8261. ISSN 0002-7863

ALEKSOVSKA, A., LÖNNECKE, P., ADDICOAT, M.A., GLÄSER, R. and HEY‐HAWKINS, E., 2020. Catalytic activity towards hydrogen evolution dependent of the degree of conjugation and absorption of six organic chromophores. ChemistryOpen, 9 (4), pp. 405-408. ISSN 2191-1363

MEKAPOTHULA, S., ADDICOAT, M.A., BOOCOCK, D.J., WALLIS, J.D., CRAGG, P.J. and CAVE, G.W.V., 2020. Silica bound co-pillar[4+1]arene as a novel supramolecular stationary phase. Chemical Communications. ISSN 1359-7345

KOBAYASHI, R., ADDICOAT, M.A., GILBERT, A.T.B., AMOS, R.D. and COLLINS, M.A., 2019. The SMFA program for quantum chemistry calculations on large molecules. WIREs (Wiley Interdisciplinary Reviews): Computational Molecular Science, 9 (5), e1413. ISSN 1759-0876

ADDICOAT, M.A., BENNETT, T.D. and STASSEN, I., 2017. Highlights from the Faraday discussion on new directions in porous crystalline materials, Edinburgh, UK, June 2017. Chemical Communications. ISSN 1359-7345

JIN, E., ASADA, M., XU, Q., DALAPATI, S., ADDICOAT, M.A., BRADY, M.A., XU, H., NAKAMURA, T., HEINE, T., CHEN, Q. and JIANG, D., 2017. Two-dimensional sp2 carbon–conjugated covalent organic frameworks. Science, 357 (6352), pp. 673-676. ISSN 0036-8075

COUPRY, D.E., ADDICOAT, M.A. and HEINE, T., 2017. Explicit treatment of hydrogen bonds in the universal force field: validation and application for metal-organic frameworks, hydrates, and host-guest complexes. The Journal of Chemical Physics, 147 (16), p. 161705. ISSN 0021-9606

HUANG, N., WANG, P., ADDICOAT, M.A., HEINE, T. and JIANG, D., 2017. Ionic covalent organic frameworks: design of a charged interface aligned on 1D channel walls and its unusual electrostatic functions. Angewandte Chemie International Edition, 56 (18), pp. 4982-4986. ISSN 1433-7851

COUPRY, D.E., ADDICOAT, M.A. and HEINE, T., 2016. Extension of the universal force field for metal–organic frameworks. Journal of Chemical Theory and Computation, 12 (10), pp. 5215-5225. ISSN 1549-9618

VISSER, B.R., ADDICOAT, M.A., GASCOOKE, J.R., LAWRANCE, W.D. and METHA, G.F., 2016. First spectroscopic observation of gold(I) butadiynylide: photodetachment velocity map imaging of the AuC4H anion. The Journal of Chemical Physics, 145 (4), 044320. ISSN 0021-9606

HUANG, N., ZHAI, L., COUPRY, D.E., ADDICOAT, M.A., OKUSHITA, K., NISHIMURA, K., HEINE, T. and JIANG, D., 2016. Multiple-component covalent organic frameworks. Nature Communications, 7, p. 12325. ISSN 2041-1723

KANG, Z., PENG, Y., QIAN, Y., YUAN, D., ADDICOAT, M.A., HEINE, T., HU, Z., TEE, L., GUO, Z. and ZHAO, D., 2016. Mixed matrix membranes (MMMs) comprising exfoliated 2D covalent organic frameworks (COFs) for efficient CO2 separation. Chemistry of Materials, 28 (5), pp. 1277-1285. ISSN 0897-4756

VISSER, B.R., ADDICOAT, M.A., GASCOOKE, J.R., ZHANG, X., BOWEN, K., LAWRANCE, W.D. and METHA, G.F., 2015. Photodetachment velocity map imaging of the 1A′←2A′ transition in the AuOH anion. Chemical Physics Letters, 625, pp. 164-167. ISSN 0009-2614

MALLICK, A., GARAI, B., ADDICOAT, M.A., PETKOV, P.S., HEINE, T. and BANERJEE, R., 2015. Solid state organic amine detection in a photochromic porous metal organic framework. Chemical Science, 6 (2), pp. 1420-1425. ISSN 2041-6520

ADDICOAT, M.A. and TSOTSALAS, M., 2015. Covalently linked organic networks. Frontiers in Materials, 2, p. 7. ISSN 2296-8016

ADDICOAT, M.A., STEFANOVIC, R., WEBBER, G.B., ATKIN, R. and PAGE, A.J., 2014. Assessment of the density functional tight binding method for protic ionic liquids. Journal of Chemical Theory and Computation, 10 (10), pp. 4633-4643. ISSN 1549-9618

ADDICOAT, M.A., COUPRY, D.E. and HEINE, T., 2014. AuToGraFS: Automatic Topological Generator for Framework Structures. The Journal of Physical Chemistry A, 118 (40), pp. 9607-9614. ISSN 1089-5639

PAGE, A.J., ELBOURNE, A., STEFANOVIC, R., ADDICOAT, M.A., WARR, G.G., VOÏTCHOVSKY, K. and ATKIN, R., 2014. 3-Dimensional atomic scale structure of the ionic liquid–graphite interface elucidated by AM-AFM and quantum chemical simulations. Nanoscale, 6 (14), pp. 8100-8106. ISSN 2040-3364

ADDICOAT, M.A., VANKOVA, N., AKTER, I.F. and HEINE, T., 2014. Extension of the universal force field to metal–organic frameworks. Journal of Chemical Theory and Computation, 10 (2), pp. 880-891. ISSN 1549-9618

ADDICOAT, M.A., FUKUOKA, S., PAGE, A.J. and IRLE, S., 2013. Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids. Journal of Computational Chemistry, 34 (30), pp. 2591-2600. ISSN 0192-8651

GUO, J., XU, Y., JIN, S., CHENG, L., KAJI, T., HONSHO, Y., ADDICOAT, M.A., KIM, J., SAEKI, A., IHEE, H., SEKI, S., IRLE, S., HIRAMOTO, M., GAO, J. and JIANG, D., 2013. Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds. Nature Communications, 4, p. 2736. ISSN 2041-1723

ADDICOAT, M.A., NISHIMURA, Y., SATO, T., TSUNEDA, T. and IRLE, S., 2013. Stochastic search of molecular cluster interaction energy surfaces with coupled cluster quality prediction. The phenylacetylene dimer. Journal of Chemical Theory and Computation, 9 (8), pp. 3848-3854. ISSN 1549-9618

VISSER, B.R., ADDICOAT, M.A., GASCOOKE, J.R., LAWRANCE, W.D. and METHA, G.F., 2013. Spectroscopic observation of gold-dicarbide: photodetachment and velocity map imaging of the AuC2 anion. The Journal of Chemical Physics, 138 (17), p. 174310. ISSN 0021-9606

ADDICOAT, M.A., LIM, K.F. and METHA, G.F., 2012. Reactions of Nb2 and Nb3 with CO, D2, N2, and O2: reconciling experimental kinetics with density functional theory-calculated reaction profiles. The Journal of Chemical Physics, 137 (3), 034301. ISSN 0021-9606

PRUITT, S.R., ADDICOAT, M.A., COLLINS, M.A. and GORDON, M.S., 2012. The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters. Physical Chemistry Chemical Physics, 14 (21), pp. 7752-7764. ISSN 1463-9076

ADDICOAT, M.A., PAGE, A.J., BRAIN, Z.E., FLACK, L., MOROKUMA, K. and IRLE, S., 2012. Optimization of a genetic algorithm for the functionalization of fullerenes. Journal of Chemical Theory and Computation, 8 (5), pp. 1841-1851. ISSN 1549-9618

BRAIN, Z.E. and ADDICOAT, M.A., 2011. Optimization of a genetic algorithm for searching molecular conformer space. The Journal of Chemical Physics, 135 (17), p. 174106. ISSN 0021-9606

GENTLEMAN, A.S., ADDICOAT, M.A. and METHA, G.F., 2011. A density functional theory investigation of the bimetallic clusters Nb2Rh and NbRh2 and the complexes they form with CO. Australian Journal of Chemistry, 64 (12), pp. 1554-1559. ISSN 0004-9425

ADDICOAT, M.A., METHA, G.F. and KEE, T.W., 2011. Density functional theory investigation of Cu(I)- and Cu(II)-curcumin complexes. Journal of Computational Chemistry, 32 (3), pp. 429-438. ISSN 0192-8651

ADDICOAT, M.A. and BRAIN, Z.E., 2010. Using a Meta-GA for parametric optimization of simple gas in the computational chemistry domain: GECCO 2010: Portland, Oregon, USA, 7-11 July 2010. In: Proceedings of the 12th Annual Conference on Genetic and Evolutionary Computation - GECCO '10. New York, NY: ACM, pp. 823-824. ISBN 9781450300728

BRAIN, Z.E. and ADDICOAT, M.A., 2010. Using meta-genetic algorithms to tune parameters of genetic algorithms to find lowest energy molecular conformers. In: Artificial Life XII, Twelfth International Conference on the Synthesis and Simulation of Living Systems, Odense, Denmark, 19-23 August 2010.

ADDICOAT, M.A. and COLLINS, M.A., 2009. Accurate treatment of nonbonded interactions within systematic molecular fragmentation. The Journal of Chemical Physics, 131 (10), p. 104103. ISSN 0021-9606

ADDICOAT, M.A. and METHA, G.F., 2009. Excited states of Nb3N2 and Nb3C2: density functional theory, CASSCF, and MRCI studies. The Journal of Chemical Physics, 130 (16), p. 164308. ISSN 0021-9606

GENTLEMAN, A.S., ADDICOAT, M.A., DRYZA, V., GASCOOKE, J.R., BUNTINE, M.A. and METHA, G.F., 2009. Photoionization efficiency spectroscopy and density functional theory investigations of RhHo2On (n=0–2) clusters. The Journal of Chemical Physics, 130 (16), p. 164311. ISSN 0021-9606

ADDICOAT, M.A. and METHA, G.F., 2008. Computational study of CO reactivity with Nb3X heteronuclear clusters. Australian Journal of Chemistry, 61 (11), pp. 854-859. ISSN 0004-9425

DRYZA, V., ADDICOAT, M.A., GASCOOKE, J.R., BUNTINE, M.A. and METHA, G.F., 2008. Threshold photoionization and density functional theory studies of the niobium carbide clusters Nb3Cn(n= 1−4) and Nb4Cn(n= 1−6). The Journal of Physical Chemistry A, 112 (25), pp. 5582-5592. ISSN 1089-5639

ADDICOAT, M.A. and METHA, G.F., 2008. Kick: constraining a stochastic search procedure with molecular fragments. Journal of Computational Chemistry, 30 (1), pp. 57-64. ISSN 0192-8651

ADDICOAT, M.A., BUNTINE, M.A., YATES, B. and METHA, G.F., 2008. Associative versus dissociative binding of CO to 4d transition metal trimers: a density functional study. Journal of Computational Chemistry, 29 (9), pp. 1497-1506. ISSN 0192-8651

ADDICOAT, M.A., BUNTINE, M.A., METHA, G.F., GILBERT, A.T.B. and GILL, P.M.W., 2007. BFW: a density functional for transition metal clusters. The Journal of Physical Chemistry A, 111 (13), pp. 2625-2628. ISSN 1089-5639

DRYZA, V., ADDICOAT, M.A., GASCOOKE, J.R., BUNTINE, M.A. and METHA, G.F., 2005. Ionization potentials of tantalum-carbide clusters: an experimental and density functional theory study. The Journal of Physical Chemistry A, 109 (49), pp. 11180-11190. ISSN 1089-5639

ADDICOAT, M.A., 2005. 'Perfect match’- combining density functional calculations with spectroscopic characterization of transition metal clusters. Australian Journal of Chemistry - an International Journal for Chemical Science, 58 (7), p. 564. ISSN 0004-9425

ADDICOAT, M.A., BUNTINE, M.A. and METHA, G.F., 2004. DFT calculations on group 5 mixed metal tetramers: TaxNbyVz (x + y + z = 4). Australian Journal of Chemistry - an International Journal for Chemical Science, 57 (12), pp. 1197-1203. ISSN 0004-9425

PEDERSEN, D.B., RAYNER, D.M., SIMARD, B., ADDICOAT, M.A., BUNTINE, M.A., METHA, G.F. and FIELICKE, A., 2004. Photoionization of Nb3CO and Nb3(CO)2: is CO molecularly or dissociatively adsorbed on niobium? The Journal of Physical Chemistry A, 108 (6), pp. 964-970. ISSN 1089-5639