| human | Q5 |
| P2456 | DBLP author ID | 159/4715 |
| P4228 | Encyclopedia of Australian Science ID | P006734b |
| P1960 | Google Scholar author ID | ogleADAAAAAJ |
| P856 | official website | http://research-repository.uwa.edu.au/en/persons/amir-karton(4e883dee-5001-4fd1-9a48-2f1661332fb3).html |
| P496 | ORCID iD | 0000-0002-7981-508X |
| P3829 | Publons author ID | 2885571 |
| P1053 | ResearcherID | B-7628-2008 |
| P1153 | Scopus author ID | 8518212900 |
| P4012 | Semantic Scholar author ID | 2312418 |
| P2002 | X username | CompQuantumChem |
| P166 | award received | Le Fèvre Medal | Q68085268 |
| P69 | educated at | Weizmann Institute of Science | Q4182 |
| University of Sydney | Q487556 | ||
| University of Western Australia | Q1517021 | ||
| P108 | employer | University of Western Australia | Q1517021 |
| University of New England | Q1814435 | ||
| P735 | given name | Amir | Q6320022 |
| Amir | Q6320022 | ||
| P106 | occupation | computational chemist | Q66816558 |
| P21 | sex or gender | male | Q6581097 |
| Q58738569 | A Coordination Controlled Aryl-Halide Oxidative Addition to Platinum |
| Q60361976 | A computational chemist's guide to accurate thermochemistry for organic molecules |
| Q58123204 | A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde |
| Q58738527 | A simple DFT-based diagnostic for nondynamical correlation |
| Q52717102 | Accurate Thermochemical and Kinetic Stabilities of C84 Isomers. |
| Q30588373 | Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution |
| Q58201147 | Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies |
| Q37591354 | An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase |
| Q49161387 | Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions |
| Q98241690 | Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures |
| Q58738571 | Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods |
| Q46488910 | Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures |
| Q58738545 | Basis set convergence of explicitly correlated double-hybrid density functional theory calculations |
| Q58738601 | Basis set convergence of post-CCSD contributions to molecular atomization energies |
| Q48709451 | Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods |
| Q58738606 | Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule |
| Q46888623 | Benchmark study of DFT functionals for late-transition-metal reactions |
| Q45944147 | Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria. |
| Q47144054 | Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation |
| Q58693727 | Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds |
| Q58738558 | Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors |
| Q91262988 | Carnosine and Carcinine Derivatives Rapidly React with Hypochlorous Acid to Form Chloramines and Dichloramines |
| Q92523027 | Catalysis by Pure Graphene-From Supporting Actor to Protagonist through Shape Complementarity |
| Q98893666 | Chemically induced repair, adhesion, and recycling of polymers made by inverse vulcanization |
| Q58738612 | Co-Crystallization of Sym-Triiodo-Trifluorobenzene with Bipyridyl Donors: Consistent Formation of Two Instead of Anticipated Three N···I Halogen Bonds |
| Q45170391 | Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)]. |
| Q58738658 | Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267] |
| Q47778490 | Computational design of bio-inspired carnosine-based HOBr antioxidants |
| Q34311445 | Computational design of effective, bioinspired HOCl antioxidants: the role of intramolecular Cl+ and H+ shifts |
| Q46059242 | Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase |
| Q38814209 | Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene α-phellandrene |
| Q89589900 | Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si-O Bond Character and Basicity of Siloxanes |
| Q113328982 | Cover Image |
| Q86801615 | Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures-A Caveat |
| Q58738581 | Directing Aryl−I versus Aryl−Br Bond Activation by Nickel via a Ring Walking Process |
| Q58738590 | Double-Hybrid Functionals for Thermochemical Kinetics |
| Q43700265 | Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds |
| Q85828573 | Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds |
| Q84054043 | Effect of substituents on the strength of N-X (X = H, F, and Cl) bond dissociation energies: a high-level quantum chemical study |
| Q97561390 | Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies |
| Q90360584 | Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing |
| Q48181788 | Energetic and spectroscopic properties of the low-lying C7H2 isomers: a high-level ab initio perspective. |
| Q113329088 | Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures |
| Q43438488 | Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures |
| Q28263240 | Explicitly correlated Wn theory: W1-F12 and W2-F12 |
| Q58738537 | Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures? |
| Q58598298 | From High-Energy CH Isomers with A Planar Tetracoordinate Carbon Atom to An Experimentally Known Carbene |
| Q91741451 | G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon |
| Q60206345 | Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules |
| Q113328999 | Graphene‐induced planarization of cyclooctatetraene derivatives |
| Q57279469 | Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO |
| Q86801630 | Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures |
| Q58738604 | Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory |
| Q28263822 | Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures |
| Q57534306 | Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories |
| Q91947970 | Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system |
| Q27696316 | High-resolution structures of cholesterol oxidase in the reduced state provide insights into redox stabilization |
| Q91922711 | Highly Accurate CCSDT(Q)/CBS Reaction Barrier Heights for a Diverse Set of Transition Structures: Basis Set Convergence and Cost-Effective Approaches for Estimating Post-CCSD(T) Contributions |
| Q31172629 | Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermoche |
| Q48658867 | How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder. |
| Q92340089 | Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism |
| Q91372285 | Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data |
| Q89010745 | MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence Systems |
| Q104482775 | Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-Hydroboration |
| Q58738667 | NLO Properties of Metallabenzene-Based Chromophores: A Time-Dependent Density Functional Study |
| Q44742944 | O(3P) + CO2 collisions at hyperthermal energies: dynamics of nonreactive scattering, oxygen isotope exchange, and oxygen-atom abstraction |
| Q50951555 | Parapheromones for Thynnine Wasps. |
| Q90305154 | Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob's Ladder |
| Q28295762 | Performance of W4 theory for spectroscopic constants and electrical properties of small molecules |
| Q43268661 | Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8). |
| Q46572007 | Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation. |
| Q44925314 | Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, XOn, and HXOn (X = F, Cl), and evaluation of DFT methods for these systems. |
| Q90421320 | Post-CCSD(T) contributions to total atomization energies in multireference systems |
| Q37637716 | Proton enhanced dynamic battery chemistry for aprotic lithium-oxygen batteries. |
| Q47238688 | Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation |
| Q51083234 | Restricted-Open-Shell G4(MP2)-Type Procedures. |
| Q58738646 | Selective sp3C−H Activation of Ketones at the β Position by Ir(I). Origin of Regioselectivity and Water Effect |
| Q53885462 | Stable room-temperature molecular negative differential resistance based on molecule-electrode interface chemistry. |
| Q57982801 | Structure-Activity Studies of Semiochemicals from the Spider Orchid Caladenia plicata for Sexual Deception |
| Q90321253 | Tailoring the capability of carbon nitride (C3N) nanosheets toward hydrogen storage upon light transition metal decoration |
| Q58738639 | The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective |
| Q44371280 | The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule. |
| Q92432469 | Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory |
| Q91585984 | Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory |
| Q102220893 | Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions |
| Q107365048 | To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement |
| Q28276202 | Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? |
| Q91693817 | Tribute to Leo Radom |
| Q28268569 | W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions |
| Q58738624 | W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct? |
| Q29397634 | W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data |
| Q48181196 | W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. |
| Q39585074 | [Al2O4](-), a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods |
| Q39942861 | α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives |
Search more.