Associate Professor Junming Ho

Associate Professor

PhD (ANU)

BSc Hons I, University Medal (ANU)

BSc (UWA)

Science

School of Chemistry

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 UNSW as a lecturer and ARC DECRA Fellow in the School of Chemistry where he is currently an Associate Professor.

Phone

+ 61-2-9385 6430

E-mail

junming.ho@unsw.edu.au

Location

Dalton Building

Book Chapters | 2016

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

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

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
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, 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

Sims M; Wang M; Wordsworth J; Alinezhad A; Tilley RD; Schuhmann W; Ho J; Benedetti TM; Gooding JJ, 2023, 'In Nanoconfined Environments, Larger Ions in the Electrolyte Influence the Local Proton Availability for the Oxygen Reduction Reaction', The Journal of Physical Chemistry C, http://dx.doi.org/10.1021/acs.jpcc.3c07344

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

Journal articles | 2022

Wu S; Chen J; Su Z; Guo H; Zhao T; Jia C; Stansby J; Tang J; Rawal A; Fang Y; Ho J; Zhao C, 2022, 'Molecular Crowding Electrolytes for Stable Proton Batteries', Small, 18, http://dx.doi.org/10.1002/smll.202202992

Journal articles | 2022

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, 2021, 'The effect of vicinal difluorination on the conformation and potency of histone deacetylase inhibitors', Molecules, 26, 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, 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, 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, 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, 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, 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, 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, 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

Journal articles | 1993

SU DR; HO JM, 1993, 'FORMATION OF BULK METAL FROM A CLUSTER IN A STATISTICAL-MODEL', CHINESE JOURNAL OF PHYSICS, 31, pp. 521 - 536, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:A1993LQ81300005&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
Preprints | 2023

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 | 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 | 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

Conference Papers | 2017

Hock K; Tran U; Mertens L; Gordon C; Ho J; Thanh N; Koenigs R, 2017, 'Phosphorus and sulfur- ylide mediated C(sp3)-C(sp3)-coupling reactions', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, DC, Washington, presented at 254th National Meeting and Exposition of the American-Chemical-Society (ACS) on Chemistry's Impact on the Global Economy, DC, Washington, 20 August 2017 - 24 August 2017, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000429556701870&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1

Preprints | 2017

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

Conference Papers | 2017

Pantouris G; Ho J; Berlow R; Yang Y; Syed M; Shah D; Bhandari V; Batista V; Loria P; Lolis E, 2017, 'Macrophage migration inhibitory factor dynamics and biological functions', in FEBS JOURNAL, WILEY, ISRAEL, Jerusalem, pp. 204 - 204, presented at 42nd Congress of the Federation-of-European-Biochemical-Societies (FEBS) on From Molecules to Cells and Back, ISRAEL, Jerusalem, 10 September 2017 - 14 September 2017, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000409918902321&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1

Conference Papers | 2015

Ho J; Ragain C; Gascon J; Batista E; Loria JP; Batista V, 2015, 'MoD-QM/MM structural refinement method: Characterization of hydrogen bonding in the Oxytricha nova G-quadruplex', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000411183303790&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1

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:

Solvent modelling
Hybrid quantum mechanics/molecular mechanics (QM/MM) methods
Molecular dynamics simulations
High-level ab initio methods
Physical organic chemistry
Catalysis

My Research Supervision

Junbo Chen, PhD student
Isolde Sandler, PhD student
Gabriella Marcolin, PhD student
Mackenzie Taylor, PhD student
Minzhi Wang, PhD student

My Teaching

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

CHEM2041 - Analytical Chemistry: Essential Methods

CHEM3011 - Quantum Nature of Molecules

CHEM3051 - Medicinal Organic Chemistry

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