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\section*{Books}

\subsection*{Chapters of Books}

\item[1] ``Modeling Soft Supramolecular Nanostructures by Molecular Simulations'', Tânia F. Cova, Sandra C. Nunes, Bruce F. Milne, Andreia F. Jorge, Alberto C. Pais, Molecular Dynamics (2018).

\section*{Papers}

\subsection*{International Journals}

\item[2] ``SARS-CoV-2 Spike Protein-Derived Cyclic Peptides as Modulators of Spike Interaction with GRP78'', N. Johnson, C. Pattinson, K. Burgoyne, K. Hijazi, W. Houssen, B.\,F. Milne, ChemBioChem {\bf 25 (12)} (2024).

\item[3] ``Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors'', COVID Moonshot Consortium, Bruce F. Milne, Science {\bf 382}, eabo7201 (2023).

\item[4] ``Antiparasitic Activities of Compounds Isolated from Aspergillus fumigatus Strain Discovered in Northcentral Nigeria'', OA Diyaolu, G Preet, AA Fagbemi, F Annang, G Perez-Moreno, C Bosch-Navarrete, OO Adebisi, ET Oluwabusola, BF Milne, M Jaspars, R Ebel, Antibiotics {\bf 12(1)}, 109 (2023).

\item[5] ``Arabinofuranosyl Thymine Derivatives-Potential Candidates against Cowpox Virus: A Computational Screening Study'', AH Hasan, G Preet, BF Milne, R Ebel, M Jaspars, Int. J. Mol. Sci. {\bf 24(2)}, 1751 (2023).

\item[6] ``First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin'', Joëlle Mérgola-Greef, Bruce F. Milne, Phys. Chem. Chem. Phys. {\bf 25}, 12744 (2023).

\item[7] ``Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus: A Molecular Docking and 3D Pharmacophore Study'', Gagan Preet, Emmanuel T. Oluwabusola, Bruce F. Milne, Rainer Ebel, Marcel Jaspars, Int. J. Mol. Sci. {\bf 23}, 14287 (2022).

\item[8] ``SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids'', Jitske Jansen, ..., Bruce F. Milne, ..., et al, Cell Stem Cell {\bf 29}, 217-231 (2022).

\item[9] ``Mutactimycin AP, a New Mutactimycin Isolated from an Actinobacteria from the Atacama Desert.'', Rishi V. Astakala, Gagan Preet, Bruce F. Milne, Julius Tibyangye, Valeria Razmilic, Jean Franco Castro, Juan A. Asenjo, Barbara Andrews, Rainer Ebel, Marcel Jaspars, Molecules {\bf 27}, 7185 (2022).

\item[10] ``A ribosomally synthesised and post-translationally modified peptide containing a β-enamino acid and a macrocyclic motif'', Shan Wang, Sixing Lin, Qing Fang, Roland Gyampoh, Zhou Lu, Yingli Gao, David J. Clarke, Kewen Wu, Laurent Trembleau, Yi Yu, Kwaku Kyeremeh, Bruce F. Milne, Jioji Tabudravu, Hai Deng, Nat. Commun. {\bf 13}, 1-15 (2022).

\item[11] ``First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters'', Diogo A. F. Almeida, Micael J. T. Oliveira, Bruce F. Milne, Comput. Theor. Chem. {\bf 1204}, 113372 (2021).

\item[12] ``Synthesis, Characterization and Evaluation of the Antibacterial and Antitumor Activity of HalogenatedSalen Copper (II) Complexes derived from Camphoric Acid'', Ana S. Pires, João Batista, Dina Murtinho, Célia Nogueira, Anna Karamysheva, M. Luísa Ramos, Bruce F. Milne, Nuno T. Tavares, José Gonçalves, Ana C. Gonçalves, Ana M. Abrantes, Rui Soares, Teresa Gonçalves, Maria F. Botelho,  M. Elisa Silva Serra, Applied Organometallic Chemistry, e5569 (2020).

\item[13] ``COVID Moonshot: Open Science Discovery of SARS-CoV-2 Main Protease Inhibitors by Combining Crowdsourcing, High-Throughput Experiments, Computational Simulations, and Machine Learning'', Bruce F. Milne, See full list of authors at https://tinyurl.com/y3r7redd, bioRxiv {\bf 2020.10.29.339317}, 2020.10.29.339317 (2020).

\item[14] ``Field-dependent electrical properties of carbon nanotubes from first-principles: negative differential conductance, current oscillations and molecular sensing'', Jaime Silva, B. F. Milne, F. Nogueira, J. Phys.-Condes. Matter {\bf 32}, 135502 (2020).

\item[15] ``On the Single Wall Carbon Nanotube Surface Plasmon Stability'', Jaime Silva, B. F. Milne, F. Nogueira, EPJ Web Conf. {\bf 233}, 05009 (2020).

\item[16] ``Structure-Based Design, Synthesis and Bioactivity of a New Anti-TNFα Cyclopeptide'', Mohannad Idress, Bruce F. Milne, Gary S. Thompson, Laurent Trembleau, Marcel Jaspars, Wael E. Houssen, Molecules {\bf 25}, 922 (2020).

\item[17] ``Optical excitations of chlorophyll a and b monomers and dimers'', María R. Preciado-Rivas, Duncan J. Mowbray, Keenan Lyon, Ask Hjorth Larsen, Bruce F. Milne, J. Chem. Phys. {\bf 151}, 174102 (2019).

\item[18] ``LC-HRMS-Database Screening Metrics for Rapid Prioritization of Samples to Accelerate the Discovery of Structurally New Natural Products'', JN Tabudravu, L Pellissier, AJ Smith, K Subko, C Autreau, K Feussner, D Hardy, D Butler, R Kidd, EJ Milton, H Deng, R Ebel, M Salonna, C Gissi, F Montesanto, SM Kelly, BF Milne, G Cimpan, M Jaspars, J. Nat. Prod. {\bf 82(2)}, 211-220 (2019).

\item[19] ``Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach.'', Tânia F. Cova, Bruce F. Milne, Alberto A. C. C. Pais, Carbohydr. Polym. {\bf 205}, 42-54 (2019).

\item[20] ``Theoretical Investigation of Single Molecule Sensing Using Nanotube-Enhanced Circular Dichroism'', Jaime Silva, Bruce F. Milne, Ferrnando Nogueira, J. Phys. Chem. A {\bf 122}, 5666-5670 (2018).

\item[21] ``Chiral thiazolidines in the enantioselective ethylation of aldehydes: An experimental and computational study.'', Nélia C.\,T. Tavares, César T. Neves, Bruce F. Milne, Dina Murtinho, Alberto A.\,C.\,C. Pais, M. Elisa Silva Serra, Journal of Organometallic Chemistry {\bf 878}, 1-10 (2018).

\item[22] ``Different molecular conformations in the crystal structures of three 5-nitroimidazolyl derivatives'', LFB Osorio, SA Carvalho, EF da Silva, CAM Fraga, SMSV Wardell, Bruce F. Milne, JL Wardell, WTA Harrison, Acta Crystallogr. E {\bf 74}, 380 (2018).

\item[23] ``Drastic Stabilization of Junction Nodes in Supramolecular Structures Based on Host–Guest Complexes.'', Tânia F. G. G. Cova, Bruce F. Milne, Sandra C. C. Nunes, Alberto A. C. C. Pais, Macromolecules {\bf 51}, 2732-2741 (2018).

\item[24] ``On the Exciton Coupling between Two Chlorophyll Pigments in the Absence of a Protein Environment: Intrinsic Effects Revealed by Theory and Experiment'', BF Milne, C Kjaer, J Houmoller, MH Stockett, Y Toker, A Rubio, SB Nielsen, Angew. Chem. Int. Ed. {\bf 55(21)}, 6248-6251 (2016).

\item[25] ``Structural, magnetic and optical properties of two concomitant molecular crystals'', MR Silva, Bruce F. Milne, JT Coutinho, LCJ Pereira, P Martin-Ramos, PSP da Silva, J Martin-Gil, Solid State Sci. {\bf 53}, 37-43 (2016).

\item[26] ``Resonant-Convergent PCM Response Theory for the Calculation of Second Harmonic Generation in Makaluvamines A-V; Pyrroloiminoquinone Marine Natural Products from Poriferans of Genus Zyzzya'', Bruce F. Milne, Patrick Norman, Journal of Physical Chemistry A (2015).

\item[27] ``Insights into colour-tuning of chlorophyll optical response in green plants'', J. Jornet-Somoza, J. Alberdi-Rodriguez, Bruce F. Milne, X. Andrade, M.\,A.\,L. Marques, F. Nogueira, M.\,J.\,T. Oliveira, J.\,J.\,P. Stewart, A. Rubio, Phys. Chem. Chem. Phys. {\bf 17}, 26599-26606 (2015).

\item[28] ``Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands'', Pablo Martín-Ramos, Pedro S. Pereira Silva, Pedro Chamorro-Posada, Manuela Ramos Silva, Bruce F. Milne, Fernando Nogueira, Jesús Martín-Gil, Journal of Luminescence {\bf 162}, 42-49 (2015).

\item[29] ``Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes'', Bruce F. Milne, Dalton Transactions {\bf 43}, 6333-6338 (2014).

\item[30] ``Red-shifting the optical response of firefly oxyluciferin with group 15/16 substitutions.'', Bruce F. Milne, Physical Chemistry Chemical Physics {\bf 16}, 24971-24977 (2014).

\item[31] ``Unraveling the Intrinsic Color of Chlorophyl'', Bruce F. Milne, Yoni Toker, Angel Rubio, Steen Brøndsted Nielsen, Angewandte Chemie International Edition (2014).

\item[32] ``Structures of Two Rotamers of the HCl Salt of 4-Methyl-2-[(1E)-[2-(quinolin-4-yl)hydrazin-1-ylidene]methyl]phenol: Different Supramolecular Arrays'', Marcelle de Lima Ferreira, Bruce F. Milne, Marcus V. N. de Souza, Edward R. T. Tiekink, James L. Wardell and Solange M. S. V. Wardell, Journal of Chemical Crystallography {\bf 44}, 36-41 (2014).

\item[33] ``Photoinduced dissociation mass spectroscopy of firefly oxyluciferin anions'', Marianne Winkler Jensen, Kristian Støchkel, Christina Kjær, Jeppe Langeland Knudsen, Oleg V. Maltsev, Lukas Hintermann, Pance Naumov, Bruce F. Milne, Steen Brøndsted Nielsen, International Journal of Mass Spectrometry, 365-366 (2014).

\item[34] ``Theoretical study of heavy-atom tuning of nonlinear optical properties in group 15 derivatives of N,N,N-trimethylglycine (betaine)'', Bruce F. Milne, Fernando Nogueira and Cláudia Cardoso, Dalton Transactions {\bf 42}, 3695-3703 (2013).

\item[35] ``Marine natural products from the deep Pacific as potential non-linear optical chromophores'', Bruce F. Milne, Patrick Norman, Fernando Nogueira and Cláudia Cardoso, Phys. Chem. Chem. Phys. {\bf 15}, 14814-14822 (2013).

\item[36] ``On the influence of water on the electronic structure of firefly oxyluciferin anions from absorption spectroscopy of bare and monohydrated ions in vacuo'', Kristian Støchkel, ChristianHansen, Jørgen Houmøller, Lisbeth Nielsen, Kelvin Anggara, Mathieu Linares, Patrick Norman, Fernando Nogueira, Oleg Maltsev, Lukas Hintermann, Steen Brøndsted Nielsen, Pance Naumov, Bruce F. Milne, J. Am. Chem. Soc. {\bf 135}, 6485-6493 (2013).

\item[37] ``Absorption Spectrum of the Firefly Luciferin Anion Isolated in Vacuo'', Kristian Støchkel, Bruce F. Milne, and Steen Brøndsted Nielsen, Journal of Physical Chemistry A {\bf 115 (11)}, 2155-2159 (2011).

\item[38] ``Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity'', Bruce F. Milne, Miguel A. L. Marques and Fernando Nogueira, Physical Chemistry Chemical Physics {\bf 12}, 14285-14293 (2010).

\item[39] ``Computational Study of Molecules with High Intrinsic Hyperpolarizabilities'', Cláudia Cardoso, Paulo E. Abreu, Bruce F. Milne and Fernando Nogueira, The Journal of Physical Chemistry A {\bf 114 (39)}, 10676-10683 (2010).

\item[40] ``Bioheterojunction Effect on Fluorescence Origin and Efficiency Improvement of Firefly Chromophores'', Duanjun Cai, Miguel A. L. Marques, Bruce F. Milne and Fernando Nogueira, The Journal of Physical Chemistry Letters {\bf 1 (19)}, 2781-2787 (2010).

\item[41] ``Synoxazolidinones A and B: Novel Bioactive Alkaloids from
the Ascidian Synoicum pulmonaria.'', Margey Tadesse, Morten B. Strøm, Johan Svenson, Marcel Jaspars, Bruce F. Milne, Veronika Tørfoss, Jeanette H. Andersen, Espen Hansen, Klara Stensvåg, and Tor Haug, Organic Letters {\bf 12}, 4752-4755 (2010).

\item[42] ``Dermacozines, a new phenazine family from deep-sea dermacocci isolated from a Mariana Trench sediment'', Wael M. Abdel-Mageed, Bruce F. Milne, Marcell Wagner, Marc Schumacher, Peter Sandor, Wasu Pathom-aree, Michael Goodfellow, Alan T. Bull, Koki Horikoshi, Rainer Ebel, Marc Diederich, Hans-Peter Fiedler and Marcel Jaspars, Organic \& Biomolecular Chemistry {\bf 8}, 2352-2362 (2010).

\item[43] ``Experimental and ab initio structural study of estertin compounds,X3SnCH2CH2CO2Me:  crystal structures of Cl3SnCH2CH2CO2Me at 120 K and Br3SnCH2CH2CO2Me at 120 and 291K'', Geraldo M. de Lima, Bruce F. Milne, Robson P. Pereira, Ana Maria Rocco, Janet M.\,S. Skakle, Anthony J. Travis, James L. Wardell and Solange M.\,S.\,V. Wardell, Journal of Molecular Structure {\bf 921}, 244-250 (2009).

\item[44] ``Investigation into mercury bound to biothiols: structural identification using ESI–ion-trap MS and introduction of a method for their HPLC separation with simultaneous detection by ICP-MS and ESI-MS'', E. Krupp, B. Milne, A. Mestrot, A. Meharg, and J. Feldmann, Analytical and Bioanalytical Chemistry {\bf 390}, 1753-1764 (2008).

\item[45] ``Density functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex'', Reza Latifi, Mojtaba Bagherzadeh, Bruce F. Milne, Marcel Jaspars and Sam P. de Visser, Journal of Inorganic Biochemistry {\bf 102}, 2171-2178 (2008).

\item[46] ``Marine Metabolites and Metal Ion Chelation: Intact Recovery and Identification of an Iron(II) Complex in the Extract of the Ascidian Eudistoma gilboviride'', S. Wright, Andrea Raab, Jioji N. Tabudravu, Jörg Feldmann, Paul F. Long, Christopher N. Battershill, Walter C. Dunlap, Bruce F. Milne, and Marcel Jaspars, Angewandte Chemie International Edition {\bf 47}, 8090-8092 (2008).

\item[47] ``Hydride generation activity of arsenosugars and thioarsenicals'', R. Regmi, B. Milne, and J. Feldmann, Analytical and Bioanalytical Chemistry {\bf 388}, 775-782 (2007).

\item[48] ``Spontaneity in the patellamide biosynthetic pathway'', B. F. Milne, P. F. Long, A. Starcevic, D. Hranueli, and M. Jaspars, Organic and Biomolecular Chemistry {\bf 4}, 631-638 (2006).

\item[49] ``Experimental and ab initio structural study of the ketotin compounds, X3SnCR2CH2COMe: crystal structures of X3SnCMe2CH2COMe (X = Cl and I)'', B. F. Milne, R. P. Pereira, A. M. Rocco, J. M. S. Skakle, A. J. Travis, J. L. Wardell, and S. M. S. V. Wardell, Applied Organometallic Chemistry {\bf 19}, 363-371 (2005).

\item[50] ``Conformational studies of free and Li+ complexed jasplakinolide, a cyclic depsipeptide from the Fijian marine sponge Jaspis splendens.'', J. Tabudravu, L. Morris, B. Milne, and M. Jaspars, Organic and Biomolecular Chemistry {\bf 3}, 745-749 (2005).

\item[51] ``A theoretical study of tetrabutylammonium [bis(1,3-dithiole-2-thione-4,5-dithiolato)bismuthate], [NBu4][Bi(dmit)2]: infrared spectrum in the solid state and solvation effects on the molecular geometry'', A. M. Rocco, R. P. Pereira, J. A. P. Bonapace, N. M. Comerlato, J. L. Wardell, B. F. Milne, and S. M. S. V. Wardell, Inorganica Chimica Acta {\bf 357}, 1047-1053 (2004).

\item[52] ``Sulfur-containing arsenical mistaken for dimethylarsinous acid [DMA(III)] and identified as a natural metabolite in urine: major implications for studies on arsenic metabolism and toxicity.'', H. Hansen, A. Raab, M. Jaspars, B. Milne, and J. Feldmann, Chemical Research in Toxicology {\bf 17}, 1086-1091 (2004).

\item[53] ``Conformational change in the thiazole and oxazoline containing cyclic octapeptides, the patellamides. Part 2. Solvent dependent conformational change'', B. F. Milne, L. A. Morris, M. Jaspars, and G. S. Thompson, Journal of the Chemical Society-Perkin Transactions 2, 1076-1080 (2002).

\item[54] ``Derivatives of N,N-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ethanediamide'', J. N. Low, B. F. Milne, J. N. Ross, and J. L. Wardell, Journal of the Brazilian Chemical Society {\bf 13}, 207-217 (2002).

\item[55] ``Conformational change in the thiazole and oxazoline containing cyclic octapeptides, the patellamides. Part 1. Cu2+ and Zn2+ induced conformational change'', L. A. Morris, B. F. Milne, G. S. Thompson, and M. Jaspars, Journal of the Chemical Society-Perkin Transactions 2, 1072-1075 (2002).

\item[56] ``Metal binding of Lissoclinum patella metabolites. Part 2: Lissoclinamides 9 and 10'', L. A. Morris, B. F. Milne, M. Jaspars, J. J. Kettenes-van den Bosch, K. Versluis, A. J. R. Heck, S. M. Kelly, and N. C. Price, Tetrahedron {\bf 57}, 3199-3207 (2001).

\item[57] ``Analysis of the structure and electrophysiological actions of halitoxins: 1,3 alkyl-pyridinium salts from Callyspongia ridleyi'', R. H. Scott, A. D. Whyment, A. Foster, K. H. Gordon, B. F. Milne, and M. Jaspars, Journal of Membrane Biology {\bf 176}, 119-131 (2000).

\item[58] ``Crystallographic and molecular mechanics investigation of an order-disorder transition and dimorphism in 5H,10H- dithiolo[2,3-b]-2,5-benzodithiocine-2-thione'', Z. H. Chohan, W. T. A. Harrison, R. A. Howie, B. F. Milne, and J. L. Wardell, Acta Crystallographica Section B-Structural Science {\bf 56}, 1011-1017 (2000).

\section*{Proceedings}

\subsection*{International Conferences}

\item[59] ``MS Dereplication for Rapid Discovery of Structurally New or Novel Natural Products.'', Jioji Tabudravu,  Leonie Pellissier, Alan James Smith, Richard Kid, Edward J. Milton, Hai Deng, Rainer Ebel, Carmela Gissi, Bruce F. Milne, Marine Drugs {\bf 18}, 56-57 (2020).

\section*{Communications}

\subsection*{Invited}

\item[60] ``Real-space (TD)DFT methods: from biology to materials'', Bruce F. Milne, University of Aberdeen - Chemistry Departmental Seminar, Aberdeen, Scotland, 23 March 2023. (2023).

\item[61] ``Virtual and Experimental Screening of Natural Products as Potential SARS-CoV-2 Inhibitors: Preliminary Results and Future Directions'', Bruce F. Milne, Invited seminar at the Centre for Smart Materials Research, University of Central Lancashire, UK. 18 November 2020. (2020).

\subsection*{Oral}

\item[62] ``Investigation of colour tuning in firefly bioluminescence'', Bruce F. Milne, DFT@PT, Coimbra (http://www.tddft.org/DFT@PT/) (2011).

\item[63] ``Investigation of colour tuning in firefly bioluminescence'', Bruce F. Milne, Café com Física, Department of Physics, University of Coimbra (2011).

\item[64] ``Nonlinear optical properties of polychlorotriphenylmethyl radicals: a computational study'', Cláudia Cardoso, Bruce Forbes Milne, Fernando Nogueira, March meeting of the American Physical Society, Dallas TX, USA, March 21-25 (2011).

\item[65] ``Firefly Bioluminescence'', Milne B.\,F., Departmental seminar. Department of Physics, University of Coimbra (2009).

\item[66] ``Time-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench (Flash presentation)'', Milne B.\,F., Abdel-Mageed W.\,M., Jaspars M., Natural Products Symposium, 42nd IUPAC Congress, Glasgow, Scotland (2009).

\item[67] ``Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata (Flash presentation)'', Milne B.\,F., Marques M.\,A.\,L. and Nogueira F., Computational Nanoscience (MC9) Symposium, 42nd IUPAC Congress, Glasgow, Scotland (2009).

\item[68] ``Theoretical Approaches to Understanding the Properties and Behaviour of Organo-Arsenic Compounds'', Milne B.\,F., Departmental seminar. Department of Physics, University of Coimbra (2008).

\item[69] ``Two Parameter Classifier for Prediction of PKC-\ζ Modulating Behaviour of Xanthones'', Milne B.\,F., 7th Portuguese National Meeting of Organic Chemistry (ORGLIST Symposium: Computers at the Frontiers of Organic Chemistry), Lisbon, Portugal (2007).

\subsection*{Poster}

\item[70] ``First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin'', Joëlle Mérgola-Greef, Bruce F. Milne, Sociedade Portuguesa de Química, 15º Encontro Nacional de Química Física, online. (2023).

\item[71] ``Heavy atom NLO enhancement in group 15 organometallics'', Bruce F. Milne, 20th EuCHeMS conference on organometallic chemistry, St. Andrews, Scotland, UK (2013).

\item[72] ``Marine natural products: a new source of novel chromophores for nonlinear optics'', Bruce F. Milne, Cláudia Cardoso, Marcel Jaspars, Fernando Nogueira, Gordon Research Conference - Marine Natural Products, Ventura, CA, USA (2012).

\item[73] ``Antiferromagnetic Exchange interaction in a Cu(II) alternated chain'', Manuela Ramos Silva, Pedro Sidónio Silva, Bruce Milne, Laura Pereira, José António Paixão, IUCR2012, Bergen, Noruega, Agosto 2012 (2012).

\item[74] ``Gas phase spectroscopy of the firefly luciferin anion: comparison of experiment with TDDFT predictions'', Bruce F. Milne, Kristian Støchkel, Steen Brønsted Nielsen and Fernando Nogueira, Faraday Discussions 150 "Frontiers in Spectroscopy", Basel, Switzerland (2011).

\item[75] ``Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 2. Binary water:methanol solvents'', Bruce F. Milne, Pedro J. Cruz, Rui M. M. Brito, First Principles Quantum Chemistry: from Elementary Reactions to Enzymes. Bad Herrenalb, Germany (2010).

\item[76] ``Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 1. Gas and aqueous phases'', Bruce F. Milne, Pedro J. Cruz, Rui M. M. Brito, Kristian Støchkel, Steen B. Nielsen, First Principles Quantum Chemistry: from Elementary Reactions to Enzymes. Bad Herrenalb, Germany (2010).

\item[77] ``Bio-HeteroJunction Effect Origin and Efficiency Improvement of Firefly Chromophores'', Duan J. Cai, Miguel A. L. Marques , Bruce F. Milne, Fernando Nogueira, Gordon Research Conference on Time-Dependent Density Functional Theory, Colby-Sawyer College, New London, NH, USA (2009).

\item[78] ``Time-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench'', Milne B.\,F., Abdel-Mageed M.\,W., Jaspars M., 14th ETSF Workshop on Electronic Excitations, Evora, Portugal (2009).

\item[79] ``Time-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench'', Milne B.\,F., Abdel-Mageed W.\,M., Jaspars M., Natural Products Symposium, 42nd IUPAC Congress, Glasgow, Scotland (2009).

\item[80] ``Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata'', Milne B.\,F., Marques M.\,A.\,L. and Nogueira F., Gordon Research Conference on Time-Dependent Density Functional Theory, Colby-Sawyer College, New London, NH, USA (2009).

\item[81] ``Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata'', Milne B.\,F., Marques M.\,A.\,L. and Nogueira F., Computational Nanoscience (MC9) Symposium, 42nd IUPAC Congress, Glasgow, Scotland (2009).

\item[82] ``Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata'', Milne B.\,F., Marques M.\,A.\,L., Nogueira F., 14th ETSF Workshop on Electronic Excitations, Evora, Portugal (2009).

\item[83] ``New Heteroatomatic Compounds from the Deep'', Abdel-Mageed M.\,W., Jaspars M., Goodfellow M., Bull A., Horikoshi K., Milne B.\,F., 7th Joint Meeting of AFERP, ASP, GA, PSE \& SIF, Athens, Greece (2008).

\item[84] ``Metal-Chelation in Ascidians: The Direct Identification of a Eudistomin-Iron Complex in Eudistoma gilboviride Extract Using Parallel LC-ICPMS/ESMS'', Wright S.\,H., Raab A., Tabudravu J.\,N., Feldmann J., Long P.\,F., Battershill C.\,N., Dunlap W.\,C., Milne B.\,F., Jaspars M., Gordon Research Conference – Marine Natural Products, Ventura, California, USA (2008).

\item[85] ``Determination of Mercury Binding Molecules using HPLC Coupled Simultaneously to ICP-MS and ES-MS'', Krupp E.\,M., Milne B.\,F., Blümlein K., Meharg A.\,A., Feldmann J., European Winter conference on Plasma Spectrochemistry, Taormina, Sicily (2007).

\item[86] ``Computational Design of Xanthone Derivatives Showing Enhanced Binding Affinity for Estrone Sulphatase'', Milne B.\,F., Palmeira A., Sousa E., Pinto M.\,M.\,M., 7th Portuguese National Meeting of Organic Chemistry (ORGLIST Symposium: Computers at the Frontiers of Organic Chemistry), Lisbon, Portugal (2007).

\item[87] ``Computational Investigation of the Mechanism of Modulation of Protein Kinase C Activity by Xanthone Derivatives'', Milne B.\,F., Pinto M.\,M.\,M., The 3rd Brazilian Symposium on Medicinal Chemistry – BrazMedChem2006, São Pedro, Brazil (2006).

\item[88] ``Potential Ecological Roles of Lissoclinum patella Metabolites'', Marcel Jaspars, Linda A. Morris, Bruce F. Milne, J. Jantien Kettenes van den Bosch, Kees Versluis and Gary S. Thompson, Gordon Research Conference on Inorganic Reaction Mechanisms in Ventura, California, USA (2001).

\item[89] ``H-Bond Mediated Folding of Natural \& Model Patellamides - Modified Cyclic Octapeptides from Lissoclinum Patella'', Bruce F. Milne, Linda A. Morris and Marcel Jaspars, Gordon Research Conference on Marine Natural Products in Ventura, California, USA (2000).

\item[90] ``Redox Properties of the Patellamides: Dicopper Complexing Modified Cyclic Octapeptides Isolated from the Seasquirt Lissoclinum patella'', Marcel Jaspars, Linda A. Morris, Bruce F. Milne, Peter K. J. Robertson and David J. K. Tait, International Conference on Coordination Chemistry, Edinburgh, Scotland, UK (2000).

\item[91] ``Conformational Studies on Free and Cu(II) Bound Patellamide C'', Linda A. Morris, Bruce F. Milne and Marcel Jaspars, 2nd Euroconference on Marine Natural Products, Santiago de Compostela, Spain (1999).

\item[92] ``Conformational Studies on Free and Cu(II) Bound Patellamide C'', Linda A. Morris, Bruce F. Milne and Marcel Jaspars, Biodiversity: A Source of New Leads for the Pharmaceutical and Agrochemical Industries, St. Andrews, Scotland, UK (1999).

\section*{Software}

\item[93] ``pyBOILEDegg: a program to predict absorption/distribution characteristics of molecules in the human body through likelihood of gastrointestinal absorption and ability to cross the blood-brain-barrier.'', Bruce F. Milne,  (2021).

\section*{Thesis}

\item[94] ``Theoretical studies of cyclic octapeptides from the marine ascidian Lissoclinum patella'', Bruce F. Milne,  (2002).

\item[95] ``Development of a Synthetic Route to Oligomeric 1,3-Alkylpyridinium Salts'', Bruce F. Milne,  (1998).

\end{itemize}
\end{document}