Jan M.L. Martin
Jan M.L. Martin
Weizmann OR NASA OR Texas OR Antwerp OR Jerusalem
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Cited by
Cited by
Development of density functionals for thermochemical kinetics
AD Boese, JML Martin
The Journal of chemical physics 121 (8), 3405-3416, 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
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
Ab initio total atomization energies of small molecules—towards the basis set limit
JML Martin
Chemical physics letters 259 (5-6), 669-678, 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), 144108, 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
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
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
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
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
Halogen bonds: Benchmarks and theoretical analysis
S Kozuch, JML Martin
Journal of chemical theory and computation 9 (4), 1918-1931, 2013
“Turning over” definitions in catalytic cycles
S Kozuch, JML Martin
Acs Catalysis 2 (12), 2787-2794, 2012
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
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
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
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
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
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
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
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
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