Prof Amir Karton
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Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust …
A Karton, A Tarnopolsky, JF Lamére, GC Schatz, JML Martin
The Journal of Physical Chemistry A 112 (50), 12868-12886, 2008
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
A Karton, E Rabinovich, JML Martin, B Ruscic
The Journal of chemical physics 125 (14), 144108, 2006
Comment on:“Estimating the Hartree–Fock limit from finite basis set calculations”[Jensen F (2005) Theor Chem Acc 113: 267]
A Karton, JML Martin
Theoretical Chemistry Accounts 115 (4), 330-333, 2006
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
A Karton, S Daon, JML Martin
Chemical Physics Letters 510 (4-6), 165-178, 2011
Double-hybrid functionals for thermochemical kinetics
A Tarnopolsky, A Karton, R Sertchook, D Vuzman, JML Martin
The Journal of Physical Chemistry A 112 (1), 3-8, 2008
Benchmark study of DFT functionals for late-transition-metal reactions
MM Quintal, A Karton, MA Iron, AD Boese, JML Martin
The Journal of Physical Chemistry A 110 (2), 709-716, 2006
Explicitly correlated Wn theory: W1-F12 and W2-F12
A Karton, JML Martin
The Journal of Chemical Physics 136 (12), 124114, 2012
Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of CnH2n+2 Alkane Isomers (n = 4−8)
D Gruzman, A Karton, JML Martin
The Journal of Physical Chemistry A 113 (43), 11974-11983, 2009
A computational chemist's guide to accurate thermochemistry for organic molecules
A Karton
Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (3), 292-310, 2016
Basis set convergence of post-CCSD contributions to molecular atomization energies
A Karton, PR Taylor, JML Martin
The Journal of chemical physics 127 (6), 064104, 2007
Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven …
A Karton, D Gruzman, JML Martin
The Journal of Physical Chemistry A 113 (29), 8434-8447, 2009
Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide: a kinetic and computational study
P Nagy, A Karton, A Betz, AV Peskin, P Pace, RJ O'Reilly, MB Hampton, ...
Journal of Biological Chemistry 286 (20), 18048-18055, 2011
Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation
J Liu, N Wang, LJ Yu, A Karton, W Li, W Zhang, F Guo, L Hou, Q Cheng, ...
Nature communications 8 (1), 1-9, 2017
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS‐QB3 composite method and their consequences in DFT benchmark studies
A Karton, L Goerigk
Journal of Computational Chemistry 36 (9), 622-632, 2015
A simple DFT-based diagnostic for nondynamical correlation
UR Fogueri, S Kozuch, A Karton, JML Martin
Theoretical Chemistry Accounts 132 (1), 1-9, 2013
W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods
A Karton, N Sylvetsky, JML Martin
Journal of Computational Chemistry 38 (24), 2063-2075, 2017
The melatonin conformer space: Benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule
UR Fogueri, S Kozuch, A Karton, JML Martin
The Journal of Physical Chemistry A 117 (10), 2269-2277, 2013
Proton enhanced dynamic battery chemistry for aprotic lithium–oxygen batteries
YG Zhu, Q Liu, Y Rong, H Chen, J Yang, C Jia, LJ Yu, A Karton, Y Ren, ...
Nature communications 8 (1), 1-8, 2017
Heats of formation of beryllium, boron, aluminum, and silicon re-examined by means of W4 theory
A Karton, JML Martin
The Journal of Physical Chemistry A 111 (26), 5936-5944, 2007
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
MK Kesharwani, A Karton, JML Martin
Journal of chemical theory and computation 12 (1), 444-454, 2016
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Articles 1–20