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1

Covalency and ionicity do not oppose each other - Relationship between Si-O bond character and basicity of siloxanes

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

Journal:

Chemistry - A European Journal

Année:

2018

Langue:

english

Fichier:

PDF, 2.76 MB

english, 2018

2

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

Amir Karton, Branko Ruscic, Jan M.L. Martin

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2007

Langue:

english

Fichier:

PDF, 167 KB

english, 2007

3

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

Karton, Amir, Martin, Jan M.L.

Journal:

Molecular Physics

Année:

2012

Langue:

english

Fichier:

PDF, 434 KB

english, 2012

4

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

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

Journal:

Journal of Computational Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 506 KB

english, 2017

5

From High-Energy C 7 H 2 Isomers with a Planar Tetracoordinate Carbon Atom to an Experimentally Known Carbene

Thirumoorthy, Krishnan, Karton, Amir, Thimmakondu, Venkatesan Samy

Journal:

Journal of Physical Chemistry A

Année:

2018

Langue:

english

Fichier:

PDF, 16.83 MB

english, 2018

6

Scavenging properties of yttrium nitride monolayer towards toxic sulfur gases

Ngoipala, Apinya, Kaewmaraya, Thanayut, Hussain, Tanveer, Karton, Amir

Journal:

Applied Surface Science

Année:

2021

Fichier:

PDF, 6.16 MB

2021

7

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

Amir Karton, Shauli Daon, Jan M.L. Martin

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 574 KB

english, 2011

8

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

Amir Karton, Jan M. L. Martin

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2006

Langue:

english

Fichier:

PDF, 97 KB

english, 2006

9

O( 3P ) + CO 2 Collisions at Hyperthermal Energies: Dynamics of Nonreactive Scattering, Oxygen Isotope Exchange, and Oxygen-Atom Abstraction

Yeung, Laurence Y., Okumura, Mitchio, Zhang, Jianming, Minton, Timothy K., Paci, Jeffrey T., Karton, Amir, Martin, Jan M. L., Camden, Jon P., Schatz, George C.

Journal:

Journal of Physical Chemistry A

Année:

2012

Langue:

english

Fichier:

PDF, 8.53 MB

english, 2012

10

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

Karton, Amir, Rabinovich, Elena, Martin, Jan M. L., Ruscic, Branko

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 486 KB

english, 2006

11

Explicitly correlated Wn theory: W1-F12 and W2-F12

Karton, Amir, Martin, Jan M. L.

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 461 KB

english, 2012

12

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

Karton, Amir, Yu, Li-Juan, Kesharwani, Manoj K., Martin, Jan M. L.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2014

Langue:

english

Fichier:

PDF, 334 KB

english, 2014

13

Economical Post-CCSD(T) Computational Thermochemistry Protocol and Applications to Some Aromatic Compounds †

Karton, Amir, Kaminker, Ilya, Martin, Jan M. L.

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 163 KB

english, 2009

14

Atomization energies of the carbon clusters C n ( n = 2−10) revisited by means of W4 theory as well as density functional, G n , and CBS methods

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

Journal:

Molecular Physics

Année:

2009

Langue:

english

Fichier:

PDF, 197 KB

english, 2009

15

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

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

Journal:

Molecular Physics

Année:

2015

Langue:

english

Fichier:

PDF, 338 KB

english, 2015

16

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

Karton, Amir, Goerigk, Lars

Journal:

Journal of Computational Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 398 KB

english, 2015

17

Comment on “Revised electron affinity of SF6 from kinetic data” [J. Chem. Phys. 136, 121102 (2012)]

Karton, Amir, Martin, Jan M. L.

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 407 KB

english, 2012

18

Basis set convergence of post-CCSD contributions to molecular atomization energies

Karton, Amir, Taylor, Peter R., Martin, Jan M. L.

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 133 KB

english, 2007

19

How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes?

Journal:

Chemical Physics Letters

Année:

2016

Langue:

english

Fichier:

PDF, 589 KB

english, 2016

20

Chemoselective N-Difluoromethylation of Functionalized Tertiary Amines

Zafrani, Yossi, Amir, Dafna, Yehezkel, Lea, Madmon, Moran, Saphier, Sigal, Karton-Lifshin, Naama, Gershonov, Eytan

Journal:

Journal of Organic Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 944 KB

english, 2016

21

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

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

Journal:

International Journal of Quantum Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 600 KB

english, 2016

22

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

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

Journal:

International Journal of Quantum Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2017

23

The high performance of choline arginate for biomass pretreatment is due to remarkably strong hydrogen bonding by the anion

Karton, Amir, Brunner, Manuel, Howard, Mark J., Warr, Gregory G., Atkin, Rob

Journal:

ACS Sustainable Chemistry & Engineering

Année:

2018

Langue:

english

Fichier:

PDF, 687 KB

english, 2018

24

Post-CCSD(T) contributions to total atomization energies in multireference systems

Journal:

The Journal of Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 387 KB

english, 2018

25

Metal functionalized inorganic nano-sheets as promising materials for clean energy storage

Alhameedi, Khidhir, Karton, Amir, Jayatilaka, Dylan, Hussain, Tanveer

Journal:

Applied Surface Science

Année:

2018

Langue:

english

Fichier:

PDF, 4.47 MB

english, 2018

26

Towards Improved Performance of All-Organic Nitroxide Radical Batteries with Ionic Liquids: A Theoretical Perspective

Wylie, Luke, Oyaizu, Kenichi, Karton, Amir, Yoshizawa-Fujita, Masahiro, Izgorodina, Ekaterina I

Journal:

ACS Sustainable Chemistry & Engineering

Année:

2019

Langue:

english

Fichier:

PDF, 3.85 MB

english, 2019

27

Tribute to Leo Radom

Karton, Amir, Martin, Jan M. L., Gill, Peter M. W.

Journal:

Journal of Physical Chemistry A

Année:

2019

Fichier:

PDF, 1.02 MB

2019

28

Can density functional theory âCopeâ with highly fluxional shapeshifting molecules?

Journal:

Chemical Physics

Année:

2021

Fichier:

PDF, 244 KB

2021

29

A Coordination Controlled Aryl–Halide Oxidative Addition to Platinum

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

Journal:

Chemistry - A European Journal

Année:

2009

Langue:

english

Fichier:

PDF, 398 KB

english, 2009

30

Borane–Lewis Base Complexes as Homolytic Hydrogen Atom Donors

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

Journal:

Chemistry - A European Journal

Année:

2010

Langue:

english

Fichier:

PDF, 313 KB

english, 2010

31

Corrigendum: Borane–Lewis Base Complexes as Homolytic Hydrogen Atom Donors

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

Journal:

Chemistry - A European Journal

Année:

2010

Langue:

english

Fichier:

PDF, 162 KB

english, 2010

32

Gastro intestinal tracking and gastric emptying of solid dosage forms in rats using X-ray imagining

Sigal Saphier, Amir Rosner, Rachel Brandeis, Yishai Karton

Journal:

International Journal of Pharmaceutics

Année:

2010

Langue:

english

Fichier:

PDF, 522 KB

english, 2010

33

NH and NCl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data

Robert J. O'reilly, Amir Karton, Leo Radom

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 814 KB

english, 2012

34

Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical Study

O’Reilly, Robert J., Karton, Amir, Radom, Leo

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 897 KB

english, 2011

35

Heats of Formation for CrO, CrO 2 , and CrO 3 : An Extreme Challenge for Black-Box Composite Procedures

Chan, Bun, Karton, Amir, Raghavachari, Krishnan, Radom, Leo

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 238 KB

english, 2012

36

Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MP n , and SCS-MP n Procedures—A Caveat

Karton, Amir, O’Reilly, Robert J., Chan, Bun, Radom, Leo

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 1.84 MB

english, 2012

37

Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions †

Quintal, Miriam M., Karton, Amir, Iron, Mark A., Boese, A. Daniel, Martin, Jan M. L.

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 165 KB

english, 2006

38

Double-Hybrid Functionals for Thermochemical Kinetics

Tarnopolsky, Alex, Karton, Amir, Sertchook, Rotem, Vuzman, Dana, Martin, Jan M. L.

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 188 KB

english, 2008

39

Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory

Karton, Amir, Martin, Jan M. L.

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 78 KB

english, 2007

40

Co-Crystallization of Sym-Triiodo-Trifluorobenzene with Bipyridyl Donors: Consistent Formation of Two Instead of Anticipated Three N···I Halogen Bonds

Lucassen, André C. B., Karton, Amir, Leitus, Gregory, Shimon, Linda J. W., Martin, Jan M. L., van der Boom, Milko E.

Journal:

Crystal Growth & Design

Année:

2007

Langue:

english

Fichier:

PDF, 299 KB

english, 2007

41

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Goerigk, Lars, Karton, Amir, Martin, Jan M. L., Radom, Leo

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.27 MB

english, 2013

42

A simple DFT-based diagnostic for nondynamical correlation

Fogueri, Uma R., Kozuch, Sebastian, Karton, Amir, Martin, Jan M. L.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2013

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2013

43

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Fogueri, Uma R., Kozuch, Sebastian, Karton, Amir, Martin, Jan M.L.

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 442 KB

english, 2013

44

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 Thermochemical Kinetics †

Karton, Amir, Tarnopolsky, Alex, Lamère, Jean-François, Schatz, George C., Martin, Jan M. L.

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2008

45

Pinning the most stable HxCyOz isomers in space by means of high-level theoretical procedures

Karton, Amir, Talbi, Dahbia

Journal:

Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 982 KB

english, 2014

46

The reaction of the benzene cation with acetylenes for the growth of PAHs in the interstellar medium

Ghesquière, Pierre, Talbi, Dahbia, Karton, Amir

Journal:

Chemical Physics Letters

Année:

2014

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2014

47

Inorganic acid-catalyzed tautomerization of vinyl alcohol to acetaldehyde

Journal:

Chemical Physics Letters

Année:

2014

Langue:

english

Fichier:

PDF, 653 KB

english, 2014

48

NLO Properties of Metallabenzene-Based Chromophores: A Time-Dependent Density Functional Study

Karton, Amir, Iron, Mark A., van der Boom, Milko E., Martin, Jan M. L.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 218 KB

english, 2005

49

Platinum Stilbazoles: Ring-Walking Coupled with Aryl−Halide Bond Activation

Strawser, David, Karton, Amir, Zenkina, Olena V., Iron, Mark A., Shimon, Linda J. W., Martin, Jan M. L., van der Boom, Milko E.

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 101 KB

english, 2005

50

Real-Time 2D NMR Identification of Analytes Undergoing Continuous Chromatographic Separation

Shapira, Boaz, Karton, Amir, Aronzon, Dina, Frydman, Lucio

Journal:

Journal of the American Chemical Society

Année:

2004

Langue:

english

Fichier:

PDF, 240 KB

english, 2004