memory 100 mw




  • 269     Nitai Sylvetsky, Kirk A. Peterson, Amir Karton,and Jan M. L. Martin, "Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?", Journal of Chemical Physics 144, 214101 (2016). [DOI: 10.1063/1.4952410; ArXiv preprint:] [PDF Courtesy of Publisher]

  • 268     Brina Brauer, Manoj K. Kesharwani, Sebastian Kozuch, and Jan M. L. Martin, "The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory", Physical Chemistry Chemical Physics A 18, Just Accepted (2016). [DOI: 10.1039/C6CP00688D] [Get Open Access Article] [Part of themed issue: Developments in Density Functional Theory

  • 267    Debashree Manna and Jan M. L. Martin, "What are the ground state structures of C20 and C24? An explicitly correlated ab initio approach", Journal of Physical Chemistry A 120, 153-160 (2016). [DOI: 10.1021/acs.jpca.5b10266 ]

  • 266Manoj K. Kesharwani, Amir Karton, and Jan M. L. Martin, "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 12, 444-454 (2016). [DOI: 10.1021/acs.jctc.5b01066 ][Temporary ESI download link (ZIP archive)]

  • 265Manoj K. Kesharwani, Sebastian Kozuch, and Jan M. L. Martin, "Comment on: Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0 (J. Chem. Phys. 136, 174103 (2012))", Journal of Chemical Physics 143, 187101 (2015). [DOI: 10.1063/1.4934819: ArXiv preprint:] [PDF Courtesy of Publisher]

  • 264Amir Karton, Peter R. Schreiner, and Jan M. L. Martin, "Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures", Journal of Computational Chemistry 37, 49-58 (2016). [Paul von Ragué Schleyer memorial issue; DOI: 10.1002/jcc.23963]

  • 263Dimitrios G. Liakos, Manuel Sparta, Manoj K. Kesharwani, Jan M. L. Martin, and Frank Neese, "Exploring the accuracy limits of Local Pair Natural Orbital Coupled Cluster theory", Journal of Chemical Theory and Computation 11, 1525-1539 (2015). [DOI: 10.1021/ct501129s] [Blog post in CompChemHighlights]

  • 262Eran Fogler, Irena Efremenko, Moti Gargir, Gregory Leitus, Yael Diskin-Posner, Yehoshua Ben-David, Jan M. L. Martin, and David Milstein, "New Ruthenium Nitrosyl Pincer Complexes Bearing an O2 Ligand. Mono-Oxygen Transfer", Inorganic Chemistry 54, 2253-2263 (2015). [DOI: 10.1021/ic502832j]

  • 261Kirk A. Peterson, Manoj K. Kesharwani, and Jan M. L. Martin, "The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations", Molecular Physics 113, 1551-1558 (2015). [Nicholas C. Handy memorial issue. DOI: 10.1080/00268976.2014.985755] [Download ePrint:] [Download basis set]

© 2016-2020 by Gershom Martin, adapted from
Scientist Personal theme.
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