Romit Chakraborty
Affiliations: | University of Chicago, Chicago, IL |
Area:
Electronic Structure TheoryGoogle:
"Romit Chakraborty"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| David Arthur Mazziotti | grad student | 2012-2017 | Chicago |
| Martin Head-Gordon | post-doc | UC Berkeley |
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Publications
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| Chakraborty R, Talbot JJ, Shen H, et al. (2024) Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges. Physical Chemistry Chemical Physics : Pccp |
| Carsch KM, Huang AJ, Dods MN, et al. (2024) Selective Adsorption of Oxygen from Humid Air in a Metal-Organic Framework with Trigonal Pyramidal Copper(I) Sites. Journal of the American Chemical Society |
| Talbot JJ, Chakraborty R, Shen H, et al. (2023) A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals. The Journal of Physical Chemistry Letters. 14: 5432-5440 |
| Chakraborty R, Carsch KM, Jaramillo DE, et al. (2022) Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework. The Journal of Physical Chemistry Letters. 13: 10471-10478 |
| Barnett BR, Evans HA, Su GM, et al. (2021) Observation of an Intermediate to H Binding in a Metal-Organic Framework. Journal of the American Chemical Society |
| Jaramillo DE, Jiang HZH, Evans HA, et al. (2021) Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic Framework. Journal of the American Chemical Society |
| Stauch T, Chakraborty R, Head-Gordon M. (2019) Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry |
| Chakraborty R, Mazziotti DA. (2018) Sparsity of the wavefunction from the generalized Pauli exclusion principle. The Journal of Chemical Physics. 148: 054106 |
| Chakraborty R, Mazziotti DA. (2017) Noise-assisted energy transfer from the dilation of the set of one-electron reduced density matrices The Journal of Chemical Physics. 146: 184101 |
| Chakraborty R, Mazziotti DA. (2016) Role of the generalized pauli constraints in the quantum chemistry of excited states International Journal of Quantum Chemistry. 116: 784-790 |