Development of density functionals for thermochemical kinetics AD Boese, JML Martin The Journal of chemical physics 121 (8), 3405-3416, 2004 | 1670 | 2004 |
Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe JML Martin, A Sundermann The Journal of Chemical Physics 114 (8), 3408-3420, 2001 | 1565 | 2001 |
Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory JML Martin, G de Oliveira The Journal of chemical physics 111 (5), 1843-1856, 1999 | 1177 | 1999 |
Ab initio total atomization energies of small molecules—towards the basis set limit JML Martin Chemical physics letters 259 (5-6), 669-678, 1996 | 899 | 1996 |
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), 2006 | 833 | 2006 |
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 | 815 | 2008 |
Exploring the accuracy limits of local pair natural orbital coupled-cluster theory DG Liakos, M Sparta, MK Kesharwani, JML Martin, F Neese Journal of chemical theory and computation 11 (4), 1525-1539, 2015 | 651 | 2015 |
“Turning over” definitions in catalytic cycles S Kozuch, JML Martin Acs Catalysis 2 (12), 2787-2794, 2012 | 564 | 2012 |
W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range AD Boese, M Oren, O Atasoylu, JML Martin, M Kállay, J Gauss The Journal of chemical physics 120 (9), 4129-4141, 2004 | 548 | 2004 |
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided? MK Kesharwani, B Brauer, JML Martin The Journal of Physical Chemistry A 119 (9), 1701-1714, 2015 | 538 | 2015 |
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities S Parthiban, JML Martin The Journal of Chemical Physics 114 (14), 6014-6029, 2001 | 525 | 2001 |
Halogen bonds: Benchmarks and theoretical analysis S Kozuch, JML Martin Journal of chemical theory and computation 9 (4), 1918-1931, 2013 | 511 | 2013 |
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections S Kozuch, JML Martin Physical Chemistry Chemical Physics 13 (45), 20104-20107, 2011 | 495 | 2011 |
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 | 448 | 2011 |
The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations JML Martin, TJ Lee, PR Taylor, JP François The Journal of chemical physics 103 (7), 2589-2602, 1995 | 442 | 1995 |
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 | 437 | 2006 |
DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction S Kozuch, D Gruzman, JML Martin The Journal of Physical Chemistry C 114 (48), 20801-20808, 2010 | 390 | 2010 |
Spin‐component‐scaled double hybrids: an extensive search for the best fifth‐rung functionals blending DFT and perturbation theory S Kozuch, JML Martin Journal of Computational Chemistry 34 (27), 2327-2344, 2013 | 370 | 2013 |
IUPAC critical evaluation of thermochemical properties of selected radicals. Part I B Ruscic, JE Boggs, A Burcat, AG Császár, J Demaison, R Janoschek, ... Journal of physical and chemical reference data 34 (2), 573-656, 2005 | 347 | 2005 |
Minimally empirical double-hybrid functionals trained against the GMTKN55 database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4 G Santra, N Sylvetsky, JML Martin The Journal of Physical Chemistry A 123 (24), 5129-5143, 2019 | 305 | 2019 |