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Sylvetsky N, Peterson KA, Karton A, et al. (2016) Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? The Journal of Chemical Physics. 144: 214101 |
Brauer B, Kesharwani MK, Kozuch S, et al. (2016) The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory. Physical Chemistry Chemical Physics : Pccp |
Liakos DG, Sparta M, Kesharwani MK, et al. (2015) Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation. 11: 1525-39 |
Manna D, Martin JM. (2015) What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach. The Journal of Physical Chemistry. A |
Kesharwani MK, Karton A, Martin JM. (2015) Benchmark ab initio conformational energies for the proteinogenic amino acids through explicitly correlated methods. Assessment of density functional methods. Journal of Chemical Theory and Computation |
Kesharwani MK, Kozuch S, Martin JM. (2015) Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)]. The Journal of Chemical Physics. 143: 187101 |
Karton A, Schreiner PR, Martin JM. (2015) Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. Journal of Computational Chemistry |
Fogler E, Efremenko I, Gargir M, et al. (2015) New ruthenium nitrosyl pincer complexes bearing an O2 ligand. Mono-oxygen transfer. Inorganic Chemistry. 54: 2253-63 |
Kesharwani MK, Brauer B, Martin JM. (2015) Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided? The Journal of Physical Chemistry. A. 119: 1701-14 |
Brauer B, Kesharwani MK, Martin JM. (2014) Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions. Journal of Chemical Theory and Computation. 10: 3791-9 |