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@article{openbabel,
title={Open Babel: An open chemical toolbox},
author={O'Boyle, Noel M and Banck, Michael and James, Craig A and Morley, Chris and Vandermeersch, Tim and Hutchison, Geoffrey R},
journal={Journal of cheminformatics},
volume={3},
number={1},
pages={33},
year={2011},
publisher={Springer}
}
@article{pbeh3c,
title={Consistent structures and interactions by density functional theory with small atomic orbital basis sets},
author={Grimme, Stefan and Brandenburg, Jan Gerit and Bannwarth, Christoph and Hansen, Andreas},
journal={The Journal of chemical physics},
volume={143},
number={5},
pages={054107},
year={2015},
publisher={AIP Publishing}
}
@article{b3lyp1,
title={Density-functional thermochemistry. III. The role of exact exchange},
author={Becke, Axel D},
journal={The Journal of chemical physics},
volume={98},
number={7},
pages={5648--5652},
year={1993},
publisher={AIP}
}
@article{b3lyp2,
title={Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields},
author={Stephens, PJ and Devlin, FJ and Chabalowski, CFN and Frisch, Michael J},
journal={The Journal of Physical Chemistry},
volume={98},
number={45},
pages={11623--11627},
year={1994},
publisher={ACS Publications}
}
@article{mmff94,
title={Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94},
author={Halgren, Thomas A},
journal={Journal of computational chemistry},
volume={17},
number={5-6},
pages={490--519},
year={1996},
publisher={Wiley Online Library}
}
@article{orca,
title={The ORCA program system},
author={Neese, Frank},
journal={Wiley Interdisciplinary Reviews: Computational Molecular Science},
volume={2},
number={1},
pages={73--78},
year={2012},
publisher={Wiley Online Library}
}
@article{turbomole,
title={Electronic structure calculations on workstation computers: The program system turbomole},
author={Ahlrichs, Reinhart and B{\"a}r, Michael and H{\"a}ser, Marco and Horn, Hans and K{\"o}lmel, Christoph},
journal={Chemical Physics Letters},
volume={162},
number={3},
pages={165--169},
year={1989},
publisher={Elsevier}
}
@article{augccpvtz,
title={Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions},
author={Kendall, Rick A and Dunning Jr, Thom H and Harrison, Robert J},
journal={The Journal of chemical physics},
volume={96},
number={9},
pages={6796--6806},
year={1992},
publisher={AIP}
}
@article{numpy,
title={The NumPy array: a structure for efficient numerical computation},
author={Walt, St{\'e}fan van der and Colbert, S Chris and Varoquaux, Gael},
journal={Computing in Science \& Engineering},
volume={13},
number={2},
pages={22--30},
year={2011},
publisher={IEEE}
}