Works matching AU Karton, Amir

Results: 73

π–π Catalysis in Carbon Flatland—Flipping [8]Annulene on Graphene.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 10, p. 3420, doi. 10.1002/chem.202004045

By:

Kroeger, Asja A.;
Karton, Amir

Publication type:

Article

Reactive Compression Molding Post‐Inverse Vulcanization: A Method to Assemble, Recycle, and Repurpose Sulfur Polymers and Composites.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 44, p. 10035, doi. 10.1002/chem.202001841

By:

Lundquist, Nicholas A.;
Tikoalu, Alfrets D.;
Worthington, Max J. H.;
Shapter, Ryan;
Tonkin, Samuel J.;
Stojcevski, Filip;
Mann, Maximilian;
Gibson, Christopher T.;
Gascooke, Jason R.;
Karton, Amir;
Henderson, Luke C.;
Esdaile, Louisa J.;
Chalker, Justin M.

Publication type:

Article

Structure-Activity Studies of Semiochemicals from the Spider Orchid <italic>Caladenia plicata</italic> for Sexual Deception.

Published in:

Journal of Chemical Ecology, 2018, v. 44, n. 5, p. 436, doi. 10.1007/s10886-018-0946-0

By:

Bohman, Bjorn;
Karton, Amir;
Flematti, Gavin R.;
Scaffidi, Adrian;
Peakall, Rod

Publication type:

Article

Parapheromones for Thynnine Wasps.

Published in:

Journal of Chemical Ecology, 2016, v. 42, n. 1, p. 17, doi. 10.1007/s10886-015-0660-0

By:

Bohman, Björn;
Karton, Amir;
Dixon, Ruby;
Barrow, Russell;
Peakall, Rod

Publication type:

Article

Covalency and Ionicity Do Not Oppose Each Other—Relationship Between Si−O Bond Character and Basicity of Siloxanes.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 57, p. 15275, doi. 10.1002/chem.201802197

By:

Fugel, Malte;
Hesse, Maxie F.;
Pal, Rumpa;
Beckmann, Jens;
Jayatilaka, Dylan;
Turner, Michael J.;
Karton, Amir;
Bultinck, Patrick;
Chandler, Graham S.;
Grabowsky, Simon

Publication type:

Article

Explicitly correlated benchmark calculations on C 8 H 8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

Published in:

Molecular Physics, 2012, v. 110, n. 19/20, p. 2477, doi. 10.1080/00268976.2012.698316

By:

Karton, Amir;
Martin, Jan M.L.

Publication type:

Article

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.

Published in:

Molecular Physics, 2009, v. 107, n. 8-12, p. 977, doi. 10.1080/00268970802708959

By:

Karton, Amir;
Tarnopolsky, Alex;
M. L. Martin, Jan

Publication type:

Article

W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct?

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2499, doi. 10.1080/00268970701543572

By:

Karton, Amir;
Martin, Jan M. L.

Publication type:

Article

Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 23, p. 6861, doi. 10.1002/chem.200903395

By:

Hioe, Johnny;
Karton, Amir;
Martin, Jan M. L.;
Zipse, Hendrik

Publication type:

Article

Corrigendum: Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 23, p. 6722, doi. 10.1002/chem.201090111

By:

Hioe, Johnny;
Karton, Amir;
Martin, Jan M. L.;
Zipse, Hendrik

Publication type:

Article

A Coordination Controlled Aryl-Halide Oxidative Addition to Platinum.

Published in:

Chemistry - A European Journal, 2009, v. 15, n. 39, p. 10025, doi. 10.1002/chem.200901781

By:

Zenkina, Olena V.;
Karton, Amir;
Shimon, Linda J. W.;
Martin, Jan M. L.;
van der Boom, Milko E.

Publication type:

Article

Orientation of Corannulenes inside Carbon Nanotubes.

Published in:

Advanced Theory & Simulations, 2024, v. 7, n. 2, p. 1, doi. 10.1002/adts.202300554

By:

Thamwattana, Ngamta;
Karton, Amir;
Sripaturad, Panyada;
Stevens, Kyle;
Baowan, Duangkamon

Publication type:

Article

Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methods.

Published in:

Molecular Physics, 2024, v. 122, n. 7/8, p. 1, doi. 10.1080/00268976.2023.2241927

By:

Karton, Amir

Publication type:

Article

Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?

Published in:

Molecular Physics, 2016, v. 114, n. 1, p. 21, doi. 10.1080/00268976.2015.1081418

By:

Yu, Li-Juan;
Sarrami, Farzaneh;
O'Reilly, Robert J.;
Karton, Amir

Publication type:

Article

An assessment of theoretical procedures for π -conjugation stabilisation energies in enones.

Published in:

Molecular Physics, 2015, v. 113, n. 11, p. 1284, doi. 10.1080/00268976.2014.986238

By:

Yu, Li-Juan;
Sarrami, Farzaneh;
Karton, Amir;
O’Reilly, Robert J.

Publication type:

Article

π‐π Catalysis Made Asymmetric—Enantiomerization Catalysis Mediated by the Chiral π‐System of a Perylene Bisimide Cyclophane.

Published in:

Angewandte Chemie International Edition, 2023, v. 62, n. 19, p. 1, doi. 10.1002/anie.202301301

By:

Weh, Manuel;
Kroeger, Asja A.;
Shoyama, Kazutaka;
Grüne, Matthias;
Karton, Amir;
Würthner, Frank

Publication type:

Article

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267].

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 330, doi. 10.1007/s00214-005-0028-6

By:

Karton, Amir;
Martin, Jan M. L.

Publication type:

Article

Computational insights into the binding of pimodivir to the mutated PB2 subunit of the influenza A virus.

Published in:

Molecular Simulation, 2023, v. 49, n. 10, p. 1031, doi. 10.1080/08927022.2023.2210690

By:

Arba, Muhammad;
Ningsih, Aprilia Surya;
Bande, La Ode Santiaji;
Wahyudi, Setyanto Tri;
Bui-Linh, Candice;
Wu, Chun;
Karton, Amir

Publication type:

Article

An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase.

Published in:

Scientific Reports, 2017, p. 40517, doi. 10.1038/srep40517

By:

Golden, Emily;
Yu, Li-Juan;
Meilleur, Flora;
Blakeley, Matthew P.;
Duff, Anthony P.;
Karton, Amir;
Vrielink, Alice

Publication type:

Article

Computational study of binding of oseltamivir to neuraminidase mutants of influenza A virus.

Published in:

Journal of Applied Pharmaceutical Science, 2024, v. 14, n. 2, p. 239, doi. 10.7324/JAPS.2024.147448

By:

Arba, Muhammad;
Wahyuli, Sri;
Wahyudi, Setyanto Tri;
Karton, Amir;
Chun Wu

Publication type:

Article

Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation.

Published in:

Nature Communications, 2017, v. 8, n. 1, p. 1, doi. 10.1038/s41467-017-02198-5

By:

Jingchong Liu;
Nü Wang;
Li-Juan Yu;
Karton, Amir;
Wen Li;
Weixia Zhang;
Fengyun Guo;
Lanlan Hou;
Qunfeng Cheng;
Lei Jiang;
Weitz, David A.;
Yong Zhao

Publication type:

Article

Three decades of quantum science: how quantum chemistry transformed thermochemical database generation for benchmarking DFT and machine learning.

Published in:

2025

By:

Karton, Amir

Publication type:

Literature Review

Highly accurate CCSD(T) homolytic Al-H bond dissociation enthalpies - chemical insights and performance of density functional theory.

Published in:

Australian Journal of Chemistry, 2023, v. 76, n. 12, p. 837, doi. 10.1071/CH23042

By:

O'Reilly, Robert J.;
Karton, Amir

Publication type:

Article

The life of Brian.

Published in:

Australian Journal of Chemistry, 2023, v. 76, n. 12, p. 821, doi. 10.1071/CH23217

By:

Gill, Peter M. W.;
Karton, Amir

Publication type:

Article

The duhka of DFT: a noble path to better functionals via a point electron approximation for the exchange–correlation hole†,‡.

Published in:

Australian Journal of Chemistry, 2022, v. 75, n. 11, p. 888, doi. 10.1071/CH21332

By:

Jayatilaka, Dylan;
Karton, Amir

Publication type:

Article

Comparative Study of Carbon Force Fields for the Simulation of Carbon Onions.

Published in:

Australian Journal of Chemistry, 2021, v. 74, n. 10, p. 709, doi. 10.1071/CH21172

By:

Aghajamali, Alireza;
Karton, Amir

Publication type:

Article

Thermochemistry of Guanine Tautomers Re-Examined by Means of High-Level CCSD(T) Composite Ab Initio Methods*.

Published in:

Australian Journal of Chemistry, 2019, v. 72, n. 8, p. 607, doi. 10.1071/CH19276

By:

Karton, Amir

Publication type:

Article

Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer?*.

Published in:

Australian Journal of Chemistry, 2018, v. 71, n. 10, p. 804, doi. 10.1071/CH18269

By:

Karton, Amir;
McKemmish, Laura K.

Publication type:

Article

Celebrating Professor Graham Chandler's 80th Birthday.

Published in:

Australian Journal of Chemistry, 2018, v. 71, n. 4, p. 201, doi. 10.1071/CHv71n4_FO

By:

Karton, Amir;
Koutsantonis, George;
Spackman, Mark

Publication type:

Article

The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit.

Published in:

Australian Journal of Chemistry, 2018, v. 71, n. 4, p. 238, doi. 10.1071/CH17588

By:

Kesharwani, Manoj K.;
Karton, Amir;
Sylvetsky, Nitai;
Martin, Jan M. L.

Publication type:

Article

A Computational Investigation of the Uncatalysed and Water-Catalysed Acyl Rearrangements in Ingenol Esters.

Published in:

Australian Journal of Chemistry, 2018, v. 71, n. 4, p. 212, doi. 10.1071/CH17501

By:

Kroeger, Asja A.;
Karton, Amir

Publication type:

Article

Mechanistic Insights into Water-Catalyzed Formation of Levoglucosenone from Anhydrosugar Intermediates by Means of High-Level Theoretical Procedures.

Published in:

Australian Journal of Chemistry, 2016, v. 69, n. 9, p. 943, doi. 10.1071/CH16206

By:

Wenchao Wan;
Li-Juan Yu;
Karton, Amir

Publication type:

Article

π‐π Catalysis Made Asymmetric—Enantiomerization Catalysis Mediated by the Chiral π‐System of a Perylene Bisimide Cyclophane.

Published in:

Angewandte Chemie, 2023, v. 135, n. 19, p. 1, doi. 10.1002/ange.202301301

By:

Weh, Manuel;
Kroeger, Asja A.;
Shoyama, Kazutaka;
Grüne, Matthias;
Karton, Amir;
Würthner, Frank

Publication type:

Article

Predicting the primary fragments in mass spectrometry using ab initio Roby–Gould bond indices.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 15, p. 1, doi. 10.1002/qua.25603

By:

Alhameedi, Khidhir;
Bohman, Björn;
Karton, Amir;
Jayatilaka, Dylan

Publication type:

Article

A computational investigation of the sulphuric acid‐catalysed 1,4‐hydrogen transfer in higher Criegee intermediates.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25599

By:

Sarrami, Farzaneh;
Mackenzie‐Rae, Felix A.;
Karton, Amir

Publication type:

Article

Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modeling.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 2, p. n/a, doi. 10.1002/qua.25460

By:

Spackman, Peter R.;
Bohman, Björn;
Karton, Amir;
Jayatilaka, Dylan

Publication type:

Article

Stability of the chlorinated derivatives of the DNA/RNA nucleobases, purine and pyrimidine toward radical formation via homolytic CCl bond dissociation.

Published in:

International Journal of Quantum Chemistry, 2017, v. 117, n. 4, p. n/a, doi. 10.1002/qua.25319

By:

Kaliyeva, Laura;
Zhumagali, Shingis;
Akhmetova, Nuriya;
Karton, Amir;
O'Reilly, Robert J.

Publication type:

Article

Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid Control.

Published in:

Advanced Functional Materials, 2019, v. 29, n. 12, p. N.PAG, doi. 10.1002/adfm.201808501

By:

Liu, Jingchong;
Yu, Li‐Juan;
Yue, Guichu;
Wang, Nü;
Cui, Zhimin;
Hou, Lanlan;
Li, Jihao;
Li, Qingzhong;
Karton, Amir;
Cheng, Qunfeng;
Jiang, Lei;
Zhao, Yong

Publication type:

Article

CCSD(T) Rotational Constants for Highly Challenging C 5 H 2 Isomers—A Comparison between Theory and Experiment.

Published in:

Molecules, 2023, v. 28, n. 18, p. 6537, doi. 10.3390/molecules28186537

By:

Thimmakondu, Venkatesan S.;
Karton, Amir

Publication type:

Article

A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS Level.

Published in:

Molecules, 2023, v. 28, n. 15, p. 5707, doi. 10.3390/molecules28155707

By:

O'Reilly, Robert J.;
Karton, Amir

Publication type:

Article

A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 630, doi. 10.1002/jcc.25595

By:

Kroeger, Asja A.;
Karton, Amir

Publication type:

Article

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2063, doi. 10.1002/jcc.24854

By:

Karton, Amir;
Sylvetsky, Nitai;
Martin, Jan M. L.

Publication type:

Article

How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 370, doi. 10.1002/jcc.24669

By:

Karton, Amir

Publication type:

Article

Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 1, p. 49, doi. 10.1002/jcc.23963

By:

Karton, Amir;
Schreiner, Peter R.;
Martin, Jan M. L.

Publication type:

Article

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 622, doi. 10.1002/jcc.23837

By:

Karton, Amir;
Goerigk, Lars

Publication type:

Article

Experimental and Computational Studies of Steric Factors in the Isomerization of Internal Alkynes within the Coordination Environment of Half‐Sandwich Metal Complexes.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 1, p. 1, doi. 10.1002/chem.202403700

By:

Korb, Marcus;
Ghazvini, Seyed M. B. H.;
Karton, Amir;
Low, Paul J.

Publication type:

Article

Kalium‐Polyheptazinimid: Ein übergangsmetallfreier Festkörper‐Triplett‐Sensibilisator in Kaskadenenergietransfer und [3+2]‐Cycloadditionen.

Published in:

Angewandte Chemie, 2020, v. 132, n. 35, p. 15172, doi. 10.1002/ange.202004747

By:

Savateev, Aleksandr;
Tarakina, Nadezda V.;
Strauss, Volker;
Hussain, Tanveer;
Brummelhuis, Katharina;
Sánchez Vadillo, José Manuel;
Markushyna, Yevheniia;
Mazzanti, Stefano;
Tyutyunnik, Alexander P.;
Walczak, Ralf;
Oschatz, Martin;
Guldi, Dirk M.;
Karton, Amir;
Antonietti, Markus

Publication type:

Article

Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism.

Published in:

Angewandte Chemie, 2019, v. 131, n. 30, p. 10361, doi. 10.1002/ange.201905085

By:

Thomas, Sajesh P.;
Grosjean, Arnaud;
Flematti, Gavin R.;
Karton, Amir;
Sobolev, Alexandre N.;
Edwards, Alison J.;
Piltz, Ross O.;
Iversen, Bo B.;
Koutsantonis, George A.;
Spackman, Mark A.

Publication type:

Article

Computational design of bio-inspired carnosine-based HOBr antioxidants.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 905, doi. 10.1007/s10822-017-0060-3

By:

Sarrami, Farzaneh;
Yu, Li-Juan;
Karton, Amir

Publication type:

Article

Thermochemistry of the Smallest Hyperbolic Paraboloid Hydrocarbon: A High-Level Quantum Chemical Perspective.

Published in:

C, 2023, v. 9, n. 2, p. 41, doi. 10.3390/c9020041

By:

Karton, Amir

Publication type:

Article