Junming Ho is a graduate of the University of Western Australia and the Australian National University. He was an A*STAR International Research Fellow at Yale (USA) and a research scientist in the Agency for Science, Research and Technology (Singapore). In 2017, he joined the School of Chemistry at UNSW where he is currently an Associate Professor and ARC Future Fellow.
Ho J; Askerka M; Batista ER; Gascon JA; Batista VS, 2016, 'The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes', in Voth GA(ed.), Computational Approaches for Studying Enzyme Mechanism, Academic Press, pp. 443 - 481, http://dx.doi.org/10.1016/bs.mie.2016.05.021
Book Chapters | 2015
, 2015, 'Techniques For Studies Of Electrochemical Reactions In Solution', in Organic Electrochemistry, Taylor & Francis, pp. 117 - 188, http://dx.doi.org/10.1201/b19122-8
Book Chapters | 2015
Ho J; Coote ML; Cramer CJ; Truhlar DG, 2015, 'Theoretical Calculation of Reduction Potentials', in Hammerich O; Speiser B(ed.), Organic Electrochemistry, Fifth Edition Revised and Expanded, CRC Press, pp. 229 - 259, http://dx.doi.org/10.1201/b19122
Book Chapters | 2015
2015, 'Techniques For Studies Of Electrochemical Reactions In Solution', in Organic Electrochemistry, CRC Press, pp. 117 - 188, http://dx.doi.org/10.1201/b19122-8
Journal articles | 2025
Ahmad NA; Ho J, 2025, 'Fatty Alcohol Membrane Model for Quantifying and Predicting Amphiphilicity', Journal of Chemical Information and Modeling, 65, pp. 417 - 426, http://dx.doi.org/10.1021/acs.jcim.4c01615
Journal articles | 2025
Ho J; Yu H; Shao Y; Taylor M; Chen J, 2025, 'How Accurate Are QM/MM Models?', Journal of Physical Chemistry A, 129, pp. 1517 - 1528, http://dx.doi.org/10.1021/acs.jpca.4c06521
Journal articles | 2025
Paz H; Beck S; Lee R; Ho J; Yu H, 2025, 'The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems', Journal of Computational Chemistry, 46, http://dx.doi.org/10.1002/jcc.70109
Journal articles | 2025
Rusli O; Bakels S; Hes K; Mun H; Lloyd Williams OH; Pachulicz RJ; Pukala TL; Neumaier M; Hennrich F; Ho J; Rijs AM; Rijs NJ, 2025, 'Gas Phase Mass- and Mobility-Resolved Structures of Metalated Glyphosate Dimers', Journal of the American Society for Mass Spectrometry, 36, pp. 1296 - 1307, http://dx.doi.org/10.1021/jasms.5c00043
Journal articles | 2025
Sun J; Lorpaiboon W; Fox N; Jones A; Ho J; Manefield MJ; kumar N; O'Carroll D; Lee M, 2025, 'Characterization of PFOA isomers from PFAS precursors and their reductive defluorination', Water Research, 268, http://dx.doi.org/10.1016/j.watres.2024.122717
Journal articles | 2025
Taylor M; Mun H; Ho J, 2025, 'Predicting Carbonic Anhydrase Binding Affinity: Insights from QM Cluster Models', Journal of Physical Chemistry B, 129, pp. 1475 - 1485, http://dx.doi.org/10.1021/acs.jpcb.4c06393
Journal articles | 2025
Wang M; Chan B; Ho J, 2025, 'Cost-effective methods for accurate calculation of ion-solvent binding energies', Chemical Physics Letters, 870, http://dx.doi.org/10.1016/j.cplett.2025.142065
Journal articles | 2024
Jiang Y; Ho J, 2024, 'The Quality of Embedding Charges Is Critical for Convergence of Many-Body Expansions When BSSE Is Absent', Journal of Physical Chemistry A, 128, pp. 9090 - 9098, http://dx.doi.org/10.1021/acs.jpca.4c05502
Journal articles | 2024
Mun H; Lorpaiboon W; Ho J, 2024, 'In Search of the Best Low-Cost Methods for Efficient Screening of Conformers', Journal of Physical Chemistry A, 128, pp. 4391 - 4400, http://dx.doi.org/10.1021/acs.jpca.4c01407
Journal articles | 2024
Pham PC; Taylor M; Nguyen GTH; Beltran J; Bennett JL; Ho J; Donald WA, 2024, 'Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk', Chemical Research in Toxicology, 37, pp. 757 - 770, http://dx.doi.org/10.1021/acs.chemrestox.4c00021
Journal articles | 2024
Sims M; Wang M; Wordsworth J; Alinezhad A; Tilley RD; Schuhmann W; Ho J; Benedetti TM; Gooding JJ, 2024, 'In Nanoconfined Environments, Larger Ions in the Electrolyte Influence the Local Proton Availability for the Oxygen Reduction Reaction', Journal of Physical Chemistry C, 128, pp. 157 - 165, http://dx.doi.org/10.1021/acs.jpcc.3c07344
Journal articles | 2024
Tian L; Cao C; Ho J; Stenzel MH, 2024, 'Maximizing Aqueous Drug Encapsulation: Small Nanoparticles Formation Enabled by Glycopolymers Combining Glucose and Tyrosine', Journal of the American Chemical Society, 146, pp. 8120 - 8130, http://dx.doi.org/10.1021/jacs.3c12502
Journal articles | 2024
Wu S; Taylor M; Guo H; Wang S; Han C; Vongsvivut J; Meyer Q; Sun Q; Ho J; Zhao C, 2024, 'A High-capacity Benzoquinone Derivative Anode for All-organic Long-cycle Aqueous Proton Batteries', Angewandte Chemie International Edition, 63, http://dx.doi.org/10.1002/anie.202412455
Journal articles | 2023
Chan B; Ho J, 2023, 'Counterpoise correction from a practical perspective: is the result worth the cost?', Australian Journal of Chemistry, 76, pp. 864 - 874, http://dx.doi.org/10.1071/CH23101
Journal articles | 2023
Chan B; Ho J, 2023, 'Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry', Journal of Physical Chemistry A, 127, pp. 10026 - 10031, http://dx.doi.org/10.1021/acs.jpca.3c06027
Journal articles | 2023
Datta S; Ho J; Limpanuparb T; Lorpaiboon W, 2023, 'A-value revisited: ring flip energy of chair structures in halogenated cyclohexanes by quantum chemical methods', Molecular Physics, 121, http://dx.doi.org/10.1080/00268976.2022.2117661
Journal articles | 2023
Limpanuparb T; Ho J, 2023, 'Visualization of Validity Ranges for Acid Approximations: Error Contour Plots as a Function of Concentration and Ka', Journal of Chemical Education, 100, pp. 4884 - 4889, http://dx.doi.org/10.1021/acs.jchemed.3c00751
Journal articles | 2023
Lorpaiboon W; Ho J, 2023, 'High-Level Quantum Chemical Prediction of C-F Bond Dissociation Energies of Perfluoroalkyl Substances', Journal of Physical Chemistry A, 127, pp. 7943 - 7953, http://dx.doi.org/10.1021/acs.jpca.3c04750
Journal articles | 2023
Su Z; Tang J; Chen J; Guo H; Wu S; Yin S; Zhao T; Jia C; Meyer Q; Rawal A; Ho J; Fang Y; Zhao C, 2023, 'Co-insertion of Water with Protons into Organic Electrodes Enables High-Rate and High-Capacity Proton Batteries', Small Structures, 4, http://dx.doi.org/10.1002/sstr.202200257
Journal articles | 2023
Taylor M; Ho J, 2023, 'MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4Zn', Journal of Computer Aided Molecular Design, 37, pp. 167 - 182, http://dx.doi.org/10.1007/s10822-023-00499-0
Journal articles | 2023
Wang M; He X; Taylor M; Lorpaiboon W; Mun H; Ho J, 2023, 'Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to the Choice of Basis Sets', Journal of Chemical Theory and Computation, 19, pp. 5036 - 5046, http://dx.doi.org/10.1021/acs.jctc.3c00388
Journal articles | 2022
Chen J; Harper JB; Ho J, 2022, 'Improving the Accuracy of Quantum Mechanics/Molecular Mechanics (QM/MM) Models with Polarized Fragment Charges', Journal of Chemical Theory and Computation, 18, pp. 5607 - 5617, http://dx.doi.org/10.1021/acs.jctc.2c00491
Journal articles | 2022
Jiang Y; Supuran CT; Ho J, 2022, 'Quantum Chemical Prediction of the Acidities of Sulfonamide Inhibitors of Carbonic Anhydrase', Journal of Physical Chemistry A, 126, pp. 9207 - 9217, http://dx.doi.org/10.1021/acs.jpca.2c06358
Journal articles | 2022
Su Z; Chen J; Stansby J; Jia C; Zhao T; Tang J; Fang Y; Rawal A; Ho J; Zhao C, 2022, 'Hydrogen-Bond Disrupting Electrolytes for Fast and Stable Proton Batteries', Small, 18, http://dx.doi.org/10.1002/smll.202201449
Journal articles | 2022
Taylor M; Yu H; Ho J, 2022, 'Predicting Solvent Effects on SN2 Reaction Rates: Comparison of QM/MM, Implicit, and MM Explicit Solvent Models', Journal of Physical Chemistry B, 126, pp. 9047 - 9058, http://dx.doi.org/10.1021/acs.jpcb.2c06000
Xu YD; Tian L; Lai RY; Li Z; Procházková E; Ho J; Stenzel MH, 2022, 'Development of an Albumin-Polymer Bioconjugate via Covalent Conjugation and Supramolecular Interactions', Bioconjugate Chemistry, 33, pp. 321 - 332, http://dx.doi.org/10.1021/acs.bioconjchem.1c00536
Journal articles | 2021
Chen J; Kato J; Harper JB; Shao Y; Ho J, 2021, 'On the Accuracy of QM/MM Models: A Systematic Study of Intramolecular Proton Transfer Reactions of Amino Acids in Water', Journal of Physical Chemistry B, 125, pp. 9304 - 9316, http://dx.doi.org/10.1021/acs.jpcb.1c04876
Journal articles | 2021
Daryl Ariawan A; Mansour F; Richardson N; Bhadbhade M; Ho J; Hunter L; Ariawan AD, 2021, 'The effect of vicinal difluorination on the conformation and potency of histone deacetylase inhibitors', Molecules, 26, pp. 3974, http://dx.doi.org/10.3390/molecules26133974
Journal articles | 2021
Lane JDE; Berry SN; Lewis W; Ho J; Jolliffe KA, 2021, 'Diaminomethylenemalononitriles and Diaminomethyleneindanediones as Dual Hydrogen Bond Donors for Anion Recognition', Journal of Organic Chemistry, 86, pp. 4957 - 4964, http://dx.doi.org/10.1021/acs.joc.0c02801
Journal articles | 2021
Pan X; Yang J; Van R; Epifanovsky E; Ho J; Huang J; Pu J; Mei Y; Nam K; Shao Y, 2021, 'Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions', Journal of Chemical Theory and Computation, 17, pp. 5745 - 5758, http://dx.doi.org/10.1021/acs.jctc.1c00565
Journal articles | 2021
Sandler I; Chen J; Taylor M; Sharma S; Ho J, 2021, 'Accuracy of DLPNO-CCSD(T): Effect of basis set and system size', Journal of Physical Chemistry A, 125, pp. 1553 - 1563, http://dx.doi.org/10.1021/acs.jpca.0c11270
Journal articles | 2021
Sandler I; Harper JB; Ho J, 2021, 'Explanation of Substituent Effects on the Enolization of β-Diketones and β-Ketoesters', Journal of Chemical Education, 98, pp. 1043 - 1048, http://dx.doi.org/10.1021/acs.jchemed.0c01076
Journal articles | 2021
Sandler I; Sharma S; Chan B; Ho J, 2021, 'Accurate Quantum Chemical Prediction of Gas-Phase Anion Binding Affinities and Their Structure-Binding Relationships', Journal of Physical Chemistry A, 125, pp. 9838 - 9851, http://dx.doi.org/10.1021/acs.jpca.1c06648
Journal articles | 2021
Su Z; Chen J; Ren W; Guo H; Jia C; Yin S; Ho J; Zhao C, 2021, '“Water-in-Sugar” Electrolytes Enable Ultrafast and Stable Electrochemical Naked Proton Storage', Small, 17, pp. e2102375, http://dx.doi.org/10.1002/smll.202102375
Journal articles | 2021
Yu TT; Kuppusamy R; Yasir M; Hassan MM; Sara M; Ho J; Willcox MDP; Black DS; Kumar N, 2021, 'Polyphenylglyoxamide‐based amphiphilic small molecular peptidomimetics as antibacterial agents with anti‐biofilm activity', International Journal of Molecular Sciences, 22, pp. 7344, http://dx.doi.org/10.3390/ijms22147344
Journal articles | 2020
Chen J; Chan B; Shao Y; Ho J, 2020, 'How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters?', Physical Chemistry Chemical Physics, 22, pp. 3855 - 3866, http://dx.doi.org/10.1039/c9cp06792b
Journal articles | 2020
Hussein MA; Tran UPN; Huynh VT; Ho J; Bhadbhade M; Mayr H; Nguyen TV, 2020, 'Halide Anion Triggered Reactions of Michael Acceptors with Tropylium Ion', Angewandte Chemie International Edition, 59, pp. 1455 - 1459, http://dx.doi.org/10.1002/anie.201910578
Journal articles | 2020
Hussein MA; Tran UPN; Huynh VT; Ho J; Bhadbhade M; Mayr H; Nguyen TV, 2020, 'Halide Anion Triggered Reactions of Michael Acceptors with Tropylium Ion', Angewandte Chemie, 132, pp. 1471 - 1475, http://dx.doi.org/10.1002/ange.201910578
Journal articles | 2020
Jana S; Yang Z; Li F; Empel C; Ho J; Koenigs RM, 2020, 'Photoinduced Proton-Transfer Reactions for Mild O-H Functionalization of Unreactive Alcohols', Advanced Materials, 132, pp. 5608 - 5613, http://dx.doi.org/10.1002/ANGE.201915161
Journal articles | 2020
Jana S; Yang Z; Li F; Empel C; Ho J; Koenigs RM, 2020, 'Photoinduced Proton-Transfer Reactions for Mild O-H Functionalization of Unreactive Alcohols', Angewandte Chemie International Edition, 59, pp. 5562 - 5566, http://dx.doi.org/10.1002/anie.201915161
Journal articles | 2020
Kennedy ADW; Sandler I; Andréasson J; Ho J; Beves JE, 2020, 'Visible-Light Photoswitching by Azobenzazoles', Chemistry A European Journal, 26, pp. 1103 - 1110, http://dx.doi.org/10.1002/chem.201904309
Journal articles | 2020
Mohammed AI; Ahmed AMA; Bhadbhade MM; Ho J; Read RW, 2020, 'Sugar-substituted fluorous 1,2,3-triazoles: Helical twists in fluoroalkyl chains and their molecular association in the solid state and correlations with physicochemical properties', Journal of Fluorine Chemistry, 236, pp. 109536, http://dx.doi.org/10.1016/j.jfluchem.2020.109536
Journal articles | 2020
Sandler I; Larik FA; Mallo N; Beves JE; Ho J, 2020, 'Anion Binding Affinity: Acidity versus Conformational Effects', Journal of Organic Chemistry, 85, pp. 8074 - 8084, http://dx.doi.org/10.1021/acs.joc.0c00888
Journal articles | 2020
Wang H; Leeming MG; Cochran BJ; Hook JM; Ho J; Nguyen GTH; Zhong L; Supuran CT; Donald WA, 2020, 'Nontargeted Identification of Plasma Proteins O-, N-, and S-Transmethylated by O-Methyl Organophosphates', Analytical Chemistry, 92, pp. 15420 - 15428, http://dx.doi.org/10.1021/acs.analchem.0c03077
Journal articles | 2020
Wu YM; Salas YL; Leung YC; Hunter L; Ho J, 2020, 'Predicting Octanol-Water Partition Coefficients of Fluorinated Drug-Like Molecules: A Combined Experimental and Theoretical Study', Australian Journal of Chemistry, 73, pp. 677 - 685, http://dx.doi.org/10.1071/CH19648
Journal articles | 2019
Chen J; Shao Y; Ho J, 2019, 'Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction', Journal of Physical Chemistry A, 123, pp. 5580 - 5589, http://dx.doi.org/10.1021/acs.jpca.9b03995
Journal articles | 2019
Collins MA; Ho J, 2019, 'Accelerating the Calculation of Solute-Solvent Interaction Energies through Systematic Molecular Fragmentation', Journal of Physical Chemistry A, 123, pp. 8476 - 8484, http://dx.doi.org/10.1021/acs.jpca.9b06041
Journal articles | 2019
Foley EDB; Zenaidee MA; Tabor RF; Ho J; Beves JE; Donald WA; Bin Zenaidee M, 2019, 'On the mechanism of protein supercharging in electrospray ionisation mass spectrometry: Effects on charging of additives with short- and long-chain alkyl constituents with carbonate and sulphite terminal groups', Analytica Chimica Acta: X, 1, pp. Article no. 100004 - Article no. 100004, http://dx.doi.org/10.1016/j.acax.2018.100004
Journal articles | 2019
Hock KJ; Knorrscheidt A; Hommelsheim R; Ho J; Weissenborn MJ; Koenigs RM, 2019, 'Eisenporphyrin‐katalysierte C‐H‐Funktionalisierung von Indol mit Diazoacetonitril für die Synthese von Tryptaminen', Angewandte Chemie, 131, pp. 3669 - 3673, http://dx.doi.org/10.1002/ange.201813631
Journal articles | 2019
Hock KJ; Knorrscheidt A; Hommelsheim R; Ho J; Weissenborn MJ; Koenigs RM, 2019, 'Tryptamine Synthesis by Iron Porphyrin Catalyzed C−H Functionalization of Indoles with Diazoacetonitrile', Angewandte Chemie International Edition, 58, pp. 3630 - 3634, http://dx.doi.org/10.1002/anie.201813631
Journal articles | 2019
Kundi V; Ho J, 2019, 'Predicting Octanol-Water Partition Coefficients: Are Quantum Mechanical Implicit Solvent Models Better than Empirical Fragment-Based Methods?', Journal of Physical Chemistry B, 123, pp. 6810 - 6822, http://dx.doi.org/10.1021/acs.jpcb.9b04061
Journal articles | 2019
Pan X; Li P; Ho J; Pu J; Mei Y; Shao Y, 2019, 'Accelerated computation of free energy profile at: Ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching', Physical Chemistry Chemical Physics, 21, pp. 20595 - 20605, http://dx.doi.org/10.1039/c9cp02593f
Journal articles | 2019
Tejeda-Ferrari ME; Brown CL; Coutinho GCCC; Gomes de Sá GA; Palma JL; Llansola-Portoles MJ; Kodis G; Mujica V; Ho J; Gust D; Moore TA; Moore AL, 2019, 'Electronic Structure and Triplet–Triplet Energy Transfer in Artificial Photosynthetic Antennas', Photochemistry and Photobiology, 95, pp. 211 - 219, http://dx.doi.org/10.1111/php.12979
Journal articles | 2019
Wang H; Leeming MG; Ho J; Donald WA, 2019, 'Origin and Prediction of Highly Specific Bond Cleavage Sites in the Thermal Activation of Intact Protein Ions', Chemistry A European Journal, 25, pp. 823 - 834, http://dx.doi.org/10.1002/chem.201804668
Journal articles | 2019
Wenholz DS; Bhadbhade M; Kandemir H; Ho J; Kumar N; Black DS, 2019, 'Substituent effects in solid-state assembly of activated benzotriazoles', Crystengcomm, 21, pp. 835 - 842, http://dx.doi.org/10.1039/c8ce01757c
Journal articles | 2019
Wong S; Zhao J; Cao C; Wong CK; Kuchel RP; De Luca S; Hook JM; Garvey CJ; Smith S; Ho J; Stenzel MH, 2019, 'Just add sugar for carbohydrate induced self-assembly of curcumin', Nature Communications, 10, pp. 582, http://dx.doi.org/10.1038/s41467-019-08402-y
Journal articles | 2018
Ho J; Shao Y; Kato J, 2018, 'Do better quality embedding potentials accelerate the convergence of QM/MM models? The case of solvated acid clusters', Molecules, 23, pp. 2466, http://dx.doi.org/10.3390/molecules23102466
Journal articles | 2018
Mallo N; Foley ED; Iranmanesh H; Kennedy ADW; Luis ET; Ho J; Harper JB; Beves JE, 2018, 'Structure-function relationships of donor-acceptor Stenhouse adduct photochromic switches', Chemical Science, 9, pp. 8242 - 8252, http://dx.doi.org/10.1039/c8sc03218a
Journal articles | 2018
Negre CFA; Morzan UN; Hendrickson HP; Pal R; Lisi GP; Patrick Loria J; Rivalta I; Ho J; Batista VS, 2018, 'Eigenvector centrality for characterization of protein allosteric pathways', Proceedings of the National Academy of Sciences of the United States of America, 115, pp. E12201 - E12208, http://dx.doi.org/10.1073/pnas.1810452115
Journal articles | 2018
Oss G; Ho J; Nguyen TV, 2018, 'Tropylium Ion Catalyzes Hydration Reactions of Alkynes', European Journal of Organic Chemistry, 2018, pp. 3974 - 3981, http://dx.doi.org/10.1002/ejoc.201800579
Journal articles | 2018
Pantouris G; Ho J; Shah D; Syed MA; Leng L; Bhandari V; Bucala R; Batista VS; Loria JP; Lolis EJ, 2018, 'Nanosecond Dynamics Regulate the MIF-Induced Activity of CD74', Angewandte Chemie - International Edition, 57, pp. 7116 - 7119, http://dx.doi.org/10.1002/anie.201803191
Journal articles | 2018
Pantouris G; Ho J; Shah D; Syed MA; Leng L; Bhandari V; Bucala R; Batista VS; Loria JP; Lolis EJ, 2018, 'Nanosecond Dynamics Regulate the MIF‐Induced Activity of CD74', Angewandte Chemie, 130, pp. 7234 - 7237, http://dx.doi.org/10.1002/ange.201803191
Journal articles | 2018
Sharp PP; Mikusek J; Ho J; Krenske EH; Banwell MG; Coote ML; Ward JS; Willis AC, 2018, 'Mechanistic Studies on the Base-Promoted Conversion of Alkoxy-Substituted, Ring-Fused gem-Dihalocyclopropanes into Furans: Evidence for a Process Involving Electrocyclic Ring Closure of a Carbonyl Ylide Intermediate', Journal of Organic Chemistry, 83, pp. 13678 - 13690, http://dx.doi.org/10.1021/acs.joc.8b01766
Journal articles | 2018
Tran UPN; Oss G; Pace DP; Ho J; Nguyen TV, 2018, 'Tropylium-promoted carbonyl-olefin metathesis reactions', Chemical Science, 9, pp. 5145 - 5151, http://dx.doi.org/10.1039/c8sc00907d
Journal articles | 2018
Zwicker VE; Yuen KKY; Smith DG; Ho J; Qin L; Turner P; Jolliffe KA, 2018, 'Deltamides and Croconamides: Expanding the Range of Dual H-bond Donors for Selective Anion Recognition', Chemistry A European Journal, 24, pp. 1140 - 1150, http://dx.doi.org/10.1002/chem.201704388
Journal articles | 2017
Chase HM; Ho J; Upshur MA; Thomson RJ; Batista VS; Geiger FM, 2017, 'Unanticipated Stickiness of α-Pinene', Journal of Physical Chemistry A, 121, pp. 3239 - 3246, http://dx.doi.org/10.1021/acs.jpca.6b12653
Journal articles | 2017
Chaudhuri S; Hedström S; Méndez-Hernández DD; Hendrickson HP; Jung KA; Ho J; Batista VS, 2017, 'Electron Transfer Assisted by Vibronic Coupling from Multiple Modes', Journal of Chemical Theory and Computation, 13, pp. 6000 - 6009, http://dx.doi.org/10.1021/acs.jctc.7b00513
Journal articles | 2017
Crocker RD; Hussein MA; Ho J; Nguyen TV, 2017, 'NHC-Catalyzed Metathesis and Phosphorylation Reactions of Disulfides: Development and Mechanistic Insights', Chemistry - A European Journal, 23, pp. 6259 - 6263, http://dx.doi.org/10.1002/chem.201700744
Journal articles | 2017
Guo Y; Hendrickson HP; Videla PE; Chen YN; Ho J; Sekharan S; Batista VS; Tully JC; Yan ECY, 2017, 'Probing the remarkable thermal kinetics of visual rhodopsin with E181Q and S186A mutants', Journal of Chemical Physics, 146, http://dx.doi.org/10.1063/1.4984818
Journal articles | 2017
Ho J; Kish E; Méndez-Hernández DD; WongCarter K; Pillai S; Kodis G; Niklas J; Poluektov OG; Gust D; Moore TA; Moore AL; Batista VS; Robert B; Gray HB, 2017, 'Triplet-triplet energy transfer in artificial and natural photosynthetic antennas', Proceedings of the National Academy of Sciences of the United States of America, 114, pp. E5513 - E5521, http://dx.doi.org/10.1073/pnas.1614857114
Journal articles | 2017
Ho J; Zwicker VE; Yuen KKY; Jolliffe KA, 2017, 'Quantum chemical prediction of equilibrium acidities of ureas, deltamides, squaramides, and croconamides', Journal of Organic Chemistry, 82, pp. 10732 - 10736, http://dx.doi.org/10.1021/acs.joc.7b02083
Journal articles | 2017
Hock KJ; Hommelsheim R; Mertens L; Ho J; Nguyen TV; Koenigs RM, 2017, 'Corey-Chaykovsky Reactions of Nitro Styrenes Enable cis-Configured Trifluoromethyl Cyclopropanes', Journal of Organic Chemistry, 82, pp. 8220 - 8227, http://dx.doi.org/10.1021/acs.joc.7b00951
Journal articles | 2017
Kaya U; Tran UPN; Enders D; Ho J; Nguyen TV, 2017, 'N-Heterocyclic Olefin Catalyzed Silylation and Hydrosilylation Reactions of Hydroxyl and Carbonyl Compounds', Organic Letters, 19, pp. 1398 - 1401, http://dx.doi.org/10.1021/acs.orglett.7b00306
Journal articles | 2017
Wong JC; Zidar J; Ho J; Wang Y; Lee KK; Zheng J; Sullivan MB; You X; Kriegel R, 2017, 'Assessment of several machine learning methods towards reliable prediction of hormone receptor binding affinity', Chemical Data Collections, 9-10, pp. 114 - 124, http://dx.doi.org/10.1016/j.cdc.2017.05.002
Journal articles | 2016
Chen R; Lu D; Xie Z; Feng J; Jia Z; Ho J; Coote ML; Wu Y; Monteiro MJ; Chung SH, 2016, 'Peptidomimetic star polymers for targeting biological ion channels', Plos One, 11, http://dx.doi.org/10.1371/journal.pone.0152169
Journal articles | 2016
Ho J; Ertem MZ, 2016, 'Calculating Free Energy Changes in Continuum Solvation Models', Journal of Physical Chemistry B, 120, pp. 1319 - 1329, http://dx.doi.org/10.1021/acs.jpcb.6b00164
Journal articles | 2016
Ho J; Psciuk BT; Chase HM; Rudshteyn B; Upshur MA; Fu L; Thomson RJ; Wang HF; Geiger FM; Batista VS, 2016, 'Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α-Pinene on Silica', Journal of Physical Chemistry C, 120, pp. 12578 - 12589, http://dx.doi.org/10.1021/acs.jpcc.6b03158
Journal articles | 2016
Howe ENW; Busschaert N; Wu X; Berry SN; Ho J; Light ME; Czech DD; Klein HA; Kitchen JA; Gale PA, 2016, 'PH-Regulated Nonelectrogenic Anion Transport by Phenylthiosemicarbazones', Journal of the American Chemical Society, 138, pp. 8301 - 8308, http://dx.doi.org/10.1021/jacs.6b04656
Journal articles | 2015
Ho J, 2015, 'Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?', Physical Chemistry Chemical Physics, 17, pp. 2859 - 2868, http://dx.doi.org/10.1039/c4cp04538f
Journal articles | 2015
Mifflin AL; Velarde L; Ho J; Psciuk BT; Negre CFA; Ebben CJ; Upshur MA; Lu Z; Strick BL; Thomson RJ; Batista VS; Wang HF; Geiger FM, 2015, 'Accurate line shapes from sub-1 cm-1 resolution sum frequency generation vibrational spectroscopy of α-pinene at room temperature', Journal of Physical Chemistry A, 119, pp. 1292 - 1302, http://dx.doi.org/10.1021/jp510700z
Journal articles | 2014
Anderson P; Petit A; Ho J; Mitoraj MP; Coote ML; Danovich D; Shaik S; Braïda B; Ess DH, 2014, 'Protonated alcohols are examples of complete charge-shift bonds', Journal of Organic Chemistry, 79, pp. 9998 - 10001, http://dx.doi.org/10.1021/jo501549q
Journal articles | 2014
Ho J; Newcomer MB; Ragain CM; Gascon JA; Batista ER; Loria JP; Batista VS, 2014, 'MoD-QM/MM structural refinement method: Characterization of hydrogen bonding in the Oxytricha nova G-quadruplex', Journal of Chemical Theory and Computation, 10, pp. 5125 - 5135, http://dx.doi.org/10.1021/ct500571k
Journal articles | 2014
Ho J, 2014, 'Predicting pKa in implicit solvents: Current status and future directions', Australian Journal of Chemistry, 67, pp. 1441 - 1460, http://dx.doi.org/10.1071/CH14040
Journal articles | 2014
Marenich AV; Ho J; Coote ML; Cramer CJ; Truhlar DG, 2014, 'Computational electrochemistry: Prediction of liquid-phase reduction potentials', Physical Chemistry Chemical Physics, 16, pp. 15068 - 15106, http://dx.doi.org/10.1039/c4cp01572j
Journal articles | 2013
Guimard NK; Ho J; Brandt J; Yeh Lin C; Namazian M; Mueller JO; Oehlenschlaeger KK; Hilf S; Lederer A; Schmidt FG; Coote ML; Barner-Kowollik C, 2013, 'Harnessing entropy to direct the bonding/debonding of polymer systems based on reversible chemistry', Chemical Science, 4, pp. 2752 - 2759, http://dx.doi.org/10.1039/c3sc50642h
Journal articles | 2013
Ho J; Coote ML, 2013, 'ChemInform Abstract: First‐principles Prediction of Acidities in the Gas and Solution Phase', ChemInform, 44, http://dx.doi.org/10.1002/chin.201309242
Journal articles | 2013
Ho J; Lee WY; Koh KJT; Lee PPF; Yan YK, 2013, 'Rhenium(I) tricarbonyl complexes of salicylaldehyde semicarbazones: Synthesis, crystal structures and cytotoxicity', Journal of Inorganic Biochemistry, 119, pp. 10 - 20, http://dx.doi.org/10.1016/j.jinorgbio.2012.10.011
Journal articles | 2013
Ho J; Zheng J; Meana-Pañeda R; Truhlar DG; Ko EJ; Savage GP; Williams CM; Coote ML; Tsanaktsidis J, 2013, 'Chloroform as a hydrogen atom donor in barton reductive decarboxylation reactions', Journal of Organic Chemistry, 78, pp. 6677 - 6687, http://dx.doi.org/10.1021/jo400927y
Journal articles | 2013
Pasfield LA; delaCruz L; Ho J; Coote ML; Otting G; Mcleod MD, 2013, 'Synthesis of (±)-Panduratin A and related natural products using the high pressure diels-alder reaction', Asian Journal of Organic Chemistry, 2, pp. 60 - 63, http://dx.doi.org/10.1002/ajoc.201200171
Journal articles | 2012
Biegasiewicz KF; Ingalsbe ML; St. Denis JD; Gleason JL; Ho J; Coote ML; Savage GP; Priefer R, 2012, 'Evaluation of a chiral cubane-based Schiff base ligand in asymmetric catalysis reactions', Beilstein Journal of Organic Chemistry, 8, pp. 1814 - 1818, http://dx.doi.org/10.3762/bjoc.8.207
Journal articles | 2012
Gordon D; Chen R; Ho J; Coote ML; Chung SH, 2012, 'Rigid body brownian dynamics as a tool for studying ion channel blockers', Journal of Physical Chemistry B, 116, pp. 1933 - 1941, http://dx.doi.org/10.1021/jp210105f
Journal articles | 2012
Heinrich N; Willis AC; Cade IA; Ho J; Coote ML; Banwell MG, 2012, 'Reversible cyclopropane ring-cleavage reactions within etheno-bridged [4.3.1]propelladiene frameworks leading to aza- and oxa-[5.6.5.6] fenestratetraenes', Chemistry - A European Journal, 18, pp. 13585 - 13588, http://dx.doi.org/10.1002/chem.201202903
Journal articles | 2012
Lu D; Coote ML; Ho J; Kilah N; Lin C-Y; Salem G; Weir M; Wills A; Wild BL; Dilda P, 2012, 'Resolution and improved synthesis of (±)-Arsenicin A: A Natural Adamantane-Type Tetraarsenical Possessing Strong Anti-Acute Promelocytic Leukemia Cell Line Activity', Organometallics, 31, pp. 1808 - 1816, http://dx.doi.org/10.1021/om201180d
Journal articles | 2011
Ho J; Coote ML; Easton CJ, 2011, 'The distal effect of N-electron-withdrawing groups on the stability of peptide carbon radicals', Australian Journal of Chemistry, 64, pp. 403 - 408, http://dx.doi.org/10.1071/CH11003
Journal articles | 2011
Ho J; Coote ML; Easton CJ, 2011, 'Validation of the distal effect of electron-withdrawing groups on the stability of peptide enolates and its exploitation in the controlled stereochemical inversion of amino acid derivatives', Journal of Organic Chemistry, 76, pp. 5907 - 5914, http://dx.doi.org/10.1021/jo200994z
Journal articles | 2011
Ho J; Coote ML, 2011, 'First-principles prediction of acidities in the gas and solution phase', Wiley Interdisciplinary Reviews: Computational Molecular Science, 1, pp. 649 - 660, http://dx.doi.org/10.1002/wcms.43
Journal articles | 2010
Ho J; Coote ML; Franco-Pérez M; Gómez-Balderas R, 2010, 'First-principles prediction of the pKas of anti-inflammatory oxicams', Journal of Physical Chemistry A, 114, pp. 11992 - 12003, http://dx.doi.org/10.1021/jp107890p
Journal articles | 2010
Ho J; Easton CJ; Coote ML, 2010, 'The distal effect of electron-withdrawing groups and hydrogen bonding on the stability of peptide enolates', Journal of the American Chemical Society, 132, pp. 5515 - 5521, http://dx.doi.org/10.1021/ja100996z
Journal articles | 2010
Ho J; Klamt A; Coote ML, 2010, 'Comment on the correct use of continuum solvent models', Journal of Physical Chemistry A, 114, pp. 13442 - 13444, http://dx.doi.org/10.1021/jp107136j
Journal articles | 2009
Ho J; Coote ML, 2009, 'A universal approach for continuum solvent pKa calculations: Are we there yet?', Theoretical Chemistry Accounts, 125, pp. 3 - 21, http://dx.doi.org/10.1007/s00214-009-0667-0
Journal articles | 2009
Ho J; Coote ML, 2009, 'PKa calculation of some biologically important carbon acids - An assessment of contemporary theoretical procedures', Journal of Chemical Theory and Computation, 5, pp. 295 - 306, http://dx.doi.org/10.1021/ct800335v
Journal articles | 2006
Fan Y; Ho J; Bettens RPA, 2006, 'Approximating coupled cluster level vibrational frequencies with composite methods', Journal of Physical Chemistry A, 110, pp. 2796 - 2800, http://dx.doi.org/10.1021/jp0562330
He X; Wang M; Lorpaiboon W; Mun H; Taylor M; Ho J, 2023, Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set, http://dx.doi.org/10.26434/chemrxiv-2023-r0phz
Preprints | 2023
Pham PC; Taylor M; Nguyen G; Beltran J; Bennett J; Ho J; Donald W, 2023, Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk, http://dx.doi.org/10.26434/chemrxiv-2023-ncx12
Preprints | 2023
Pham PC; Taylor M; Nguyen G; Beltran J; Bennett J; Ho J; Donald W, 2023, Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk, http://dx.doi.org/10.26434/chemrxiv-2023-ncx12-v2
Preprints | 2022
Taylor M; Yu H; Ho J, 2022, Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models, http://dx.doi.org/10.26434/chemrxiv-2022-qzpv9
Preprints | 2021
Pan X; yang J; Van R; Epifanovsky E; Ho J; Huang J; Pu J; Mei Y; Nam K; Shao Y, 2021, Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions, http://dx.doi.org/10.26434/chemrxiv.14745510
Preprints | 2021
Pan X; yang J; Van R; Epifanovsky E; Ho J; Huang J; Pu J; Mei Y; Nam K; Shao Y, 2021, Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions, http://dx.doi.org/10.26434/chemrxiv.14745510.v1
Preprints | 2019
Hussein MA; Tran UPN; Huynh VT; Ho J; Bhadbhade M; Mayr H; Nguyen TV, 2019, Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion, http://dx.doi.org/10.26434/chemrxiv.9639227
Preprints | 2019
Hussein MA; Tran UPN; Huynh VT; Ho J; Bhadbhade M; Mayr H; Nguyen TV, 2019, Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion, http://dx.doi.org/10.26434/chemrxiv.9639227.v1
Preprints | 2019
Jana S; Yang Z; Li F; Empel C; Ho J; Koenigs R, 2019, Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols, http://dx.doi.org/10.26434/chemrxiv.10317947
Preprints | 2019
Jana S; Yang Z; Li F; Empel C; Ho J; Koenigs R, 2019, Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols, http://dx.doi.org/10.26434/chemrxiv.10317947.v1
Preprints | 2019
Pan X; Li P; Ho J; Pu J; Mei Y; Shao Y, 2019, Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching, http://dx.doi.org/10.26434/chemrxiv.8869412.v1
Preprints | 2018
Hock KJ; Knorrscheidt A; Hommelsheim R; Ho J; Weissenborn MJ; Koenigs RM, 2018, Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions, http://dx.doi.org/10.26434/chemrxiv.6011096
Preprints | 2018
Hock KJ; Knorrscheidt A; Hommelsheim R; Ho J; Weissenborn MJ; Koenigs RM, 2018, Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions, http://dx.doi.org/10.26434/chemrxiv.6011096.v1
Negre CFA; Morzan UN; Hendrickson H; Pal R; Lisi GP; Loria JP; Rivalta I; Ho J; Batista VS, 2017, Eigenvector Centrality Distribution for Characterization of Protein Allosteric Pathways, , http://dx.doi.org/10.48550/arxiv.1706.02327
ARC Future Fellowship (FT240100584) - Taking quantum chemistry from vacuum to the real world
ARC Discovery Project (DP210102698) - Understanding how nanoconfinement can enhance electrochemical reactions
ARC Discovery Early Career Researcher Award (DE160100807) - Anion transporters as novel therapeutic agents
UNSW Award for Outstanding Contributions to Student Learning (2023)
RACI Physical Chemistry Lectureship (2022)
ARC Discovery Early Career Researcher Award (2016-2020)
Erasmus Mundus Visiting Professorship, KU Leuven (2016)
RACI Cornforth Medal (2012)
My research interests lie in the development and application of computational chemistry simulations to understand and predict the behaviour of molecules. This insight is crucial for coming up with better ways to synthesis valuable chemicals such as drugs or materials. Specific topics of interest:
I am a passionate science educator and have taught a range of chemistry courses across different levels. I am also involved in the development of new educational resources, including novel laboratory and workshop materials. I contribute to the chemical education literature through using computational chemistry simulations to enhance our pedagogical content knowledge of challenging chemistry concepts.
CHEM1031/1051 - Higher Chemistry 1A: Atoms, Molecules and Energy
