Jan M.L. Martin

Dataset for Basis set convergence and extrapolation of connected triple excitation contributions (T) in computational thermochemistry: the W4-17 benchmark with up to k functions

Jan M.L. Martin, Jan M. L. Martin, 2021, 2103.14370.

The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit

Amir Karton, Manoj K. Kesharwani, Nitai Sylvetsky, 2017, 1712.09395.

Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities

Jan M.L. Martin, S. Parthiban, 2001 .

Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe

Jan M.L. Martin, Andreas Sundermann, 2001 .

Active site electronic structure and dynamics during metalloenzyme catalysis

Irit Sagi, Jan M.L. Martin, Jan M. L. Martin, 2003, Nature Structural Biology.

Surprising Performance for Vibrational Frequencies of the Distinguishable Clusters with Singles and Doubles (DCSD) and MP2.5 Approximations

Manoj K. Kesharwani, Nitai Sylvetsky, Jan M.L. Martin, 2017 .

Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods

Jan M.L. Martin, Srinivasan Parthiban, Glenisson de Oliveira, 2000 .