| 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 | 708 | 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 | 707 | 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 | 381 | 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 | 349 | 2011 |
| 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 | 232 | 2006 |
| 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 | 231 | 2008 |
| Explicitly correlated Wn theory: W1-F12 and W2-F12 A Karton, JML Martin The Journal of Chemical Physics 136 (12), 124114, 2012 | 212 | 2012 |
| A computational chemist's guide to accurate thermochemistry for organic molecules A Karton Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (3), 292-310, 2016 | 163 | 2016 |
| 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 | 163 | 2009 |
| 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 | 153 | 2007 |
| 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 | 129 | 2011 |
| 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 | 129 | 2009 |
| 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 | 123 | 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 | 105 | 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 | 102 | 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 | 96 | 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 | 95 | 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 | 94 | 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 | 92 | 2007 |
| Co-Crystallization of Sym-Triiodo-Trifluorobenzene with Bipyridyl Donors: Consistent Formation of Two Instead of Anticipated Three N⊙⊙⊙ I Halogen Bonds ACB Lucassen, A Karton, G Leitus, LJW Shimon, JML Martin, ... Crystal growth & design 7 (2), 386-392, 2007 | 87 | 2007 |
Jan M.L. MartinWeizmann OR NASA OR Texas OR Antwerp OR JerusalemVerified email at weizmann.ac.il
