ORCID as entered in ROS
https://orcid.org/0000-0001-9381-924X
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Journal articles
, 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
, 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
, 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
, 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
, 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
, 2024, 'A High-capacity Benzoquinone Derivative Anode for All-organic Long-cycle Aqueous Proton Batteries', Angewandte Chemie - International Edition, http://dx.doi.org/10.1002/anie.202412455
, 2024, 'The Quality of Embedding Charges Is Critical for Convergence of Many-Body Expansions When BSSE Is Absent', Journal of Physical Chemistry A, http://dx.doi.org/10.1021/acs.jpca.4c05502
, 2023, 'Visualization of Validity Ranges for Acid Approximations: Error Contour Plots as a Function of Concentration and K
, 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
, 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
, 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
, 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
, 2023, 'MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4
, 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
, 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
, 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
, 2022, 'Molecular Crowding Electrolytes for Stable Proton Batteries', Small, 18, http://dx.doi.org/10.1002/smll.202202992
, 2022, 'Predicting Solvent Effects on S
, 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
, 2022, 'Hydrogen-Bond Disrupting Electrolytes for Fast and Stable Proton Batteries', Small, 18, http://dx.doi.org/10.1002/smll.202201449
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 2020, 'Visible-Light Photoswitching by Azobenzazoles', Chemistry - A European Journal, 26, pp. 1103 - 1110, http://dx.doi.org/10.1002/chem.201904309
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
, 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
https://orcid.org/0000-0001-9381-924X