Works by Karton, Amir

Results: 73

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

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

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

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

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

Potassium Poly(Heptazine Imide): Transition Metal‐Free Solid‐State Triplet Sensitizer in Cascade Energy Transfer and [3+2]‐cycloadditions.

Published in:

Angewandte Chemie International Edition, 2020, v. 59, n. 35, p. 15061, doi. 10.1002/anie.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 International Edition, 2019, v. 58, n. 30, p. 10255, doi. 10.1002/anie.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

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

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

Post‐CCSD(T) Thermochemistry of Chlorine Fluorides as a Challenging Test Case for Evaluating Density Functional Theory and Composite Ab Initio Methods.

Published in:

ChemPhysChem, 2025, v. 26, n. 3, p. 1, doi. 10.1002/cphc.202400750

By:

Karton, Amir;
Haasler, Matthias;
Kaupp, Martin

Publication type:

Article

The Bond Energy of the Carbon Skeleton in Polyaromatic Halohydrocarbon Molecules.

Published in:

ChemPhysChem, 2024, v. 25, n. 21, p. 1, doi. 10.1002/cphc.202400234

By:

Chan, Bun;
Karton, Amir

Publication type:

Article

6‐Endo‐dig versus 5‐exo‐dig: Exploring Radical Cyclization Preference with First‐, Second‐, and Third‐row Linkers using High‐level Quantum Chemical Methods.

Published in:

ChemPhysChem, 2023, v. 24, n. 17, p. 1, doi. 10.1002/cphc.202300426

By:

Baroudi, Abdulkader;
Jaradat, Khaled;
Karton, Amir

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

Pristine Graphene as a Racemization Catalyst for Axially Chiral BINOL.

Published in:

ChemPhysChem, 2020, v. 21, n. 15, p. 1675, doi. 10.1002/cphc.202000426

By:

Kroeger, Asja A.;
Hooper, Joel F.;
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

Good Practices in Database Generation for Benchmarking Density Functional Theory.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 1, p. 1, doi. 10.1002/wcms.1737

By:

Karton, Amir;
de Oliveira, Marcelo T.

Publication type:

Article

Cover Image, Volume 6, Issue 3.

Published in:

WIREs: Computational Molecular Science, 2016, v. 6, n. 3, p. i, doi. 10.1002/wcms.1263

By:

Karton, Amir

Publication type:

Article

A computational chemist's guide to accurate thermochemistry for organic molecules.

Published in:

WIREs: Computational Molecular Science, 2016, v. 6, n. 3, p. 292, doi. 10.1002/wcms.1249

By:

Karton, Amir

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

Thermochemistry of icosahedral closo-dicarboranes: a composite ab initio quantum-chemical perspective.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1082, doi. 10.1139/cjc-2016-0272

By:

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

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

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

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

Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1483-8

By:

Karton, Amir;
Yu, Li-Juan;
Kesharwani, Manoj;
Martin, Jan

Publication type:

Article

A simple DFT-based diagnostic for nondynamical correlation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1291-y

By:

Fogueri, Uma;
Kozuch, Sebastian;
Karton, Amir;
Martin, Jan

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 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

Assessment of DLPNO‐CCSD(T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 21, p. 1394, doi. 10.1002/jcc.26892

By:

Chan, Bun;
Karton, Amir

Publication type:

Article

Cover Image.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 2, p. i, doi. 10.1002/jcc.26789

By:

Kroeger, Asja A.;
Karton, Amir

Publication type:

Article

Graphene‐induced planarization of cyclooctatetraene derivatives.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 2, p. 96, doi. 10.1002/jcc.26774

By:

Kroeger, Asja A.;
Karton, Amir

Publication type:

Article

Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 22, p. 1590, doi. 10.1002/jcc.26698

By:

Karton, Amir;
Spackman, Peter R.

Publication type:

Article

Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic‐type reactions.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 4, p. 222, doi. 10.1002/jcc.26449

By:

Waite, Simone L.;
Karton, Amir;
Chan, Bun;
Page, Alister J.

Publication type:

Article

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.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 328, doi. 10.1002/jcc.26106

By:

Smith, Cameron D.;
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

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