Items where Author is "Addicoat, MA"

Journal article

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, 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 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

Chapter in book

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

Conference contribution

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.