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Romit Chakraborty
Romit Chakraborty
Verified email at berkeley.edu - Homepage
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Cited by
Cited by
Year
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
6372021
Ambient-temperature hydrogen storage via vanadium (II)-dihydrogen complexation in a metal–organic framework
DE Jaramillo, HZH Jiang, HA Evans, R Chakraborty, H Furukawa, ...
Journal of the American Chemical Society 143 (16), 6248-6256, 2021
942021
Generalized Pauli conditions on the spectra of one-electron reduced density matrices of atoms and molecules
R Chakraborty, DA Mazziotti
Physical Review A 89 (4), 042505, 2014
602014
Observation of an Intermediate to H2 Binding in a Metal–Organic Framework
BR Barnett, HA Evans, GM Su, HZH Jiang, R Chakraborty, D Banyeretse, ...
Journal of the American Chemical Society 143 (36), 14884-14894, 2021
402021
Sufficient condition for the openness of a many-electron quantum system from the violation of a generalized Pauli exclusion principle
R Chakraborty, DA Mazziotti
Physical Review A 91 (1), 010101, 2015
332015
Structure of the one‐electron reduced density matrix from the generalized P auli exclusion principle
R Chakraborty, DA Mazziotti
International Journal of Quantum Chemistry 115 (19), 1305-1310, 2015
262015
Role of the generalized Pauli constraints in the quantum chemistry of excited states
R Chakraborty, DA Mazziotti
International Journal of Quantum Chemistry 116 (10), 784-790, 2016
172016
Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes
T Stauch, R Chakraborty, M Head‐Gordon
ChemPhysChem 20 (21), 2742-2747, 2019
162019
Noise-assisted energy transfer from the dilation of the set of one-electron reduced density matrices
R Chakraborty, DA Mazziotti
The Journal of Chemical Physics 146 (18), 2017
152017
Sparsity of the wavefunction from the generalized Pauli exclusion principle
R Chakraborty, DA Mazziotti
The Journal of chemical physics 148 (5), 2018
92018
Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal–Organic Framework
R Chakraborty, KM Carsch, D Jaramillo, Y Yabuuchi, H Furukawa, ...
Journal of Physical Chemistry Letters 13 (44), 10471-10478, 2022
62022
A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals
JJ Talbot, R Chakraborty, H Shen, M Head-Gordon
The Journal of Physical Chemistry Letters 14 (23), 5432-5440, 2023
42023
Variational aspects of the Klein–Gordon equation
SN Datta, A Ghosh, R Chakraborty
Indian Journal of Physics 89, 181-187, 2015
32015
Assessment of Adsorbate π-Backbonding in Copper (I) Metal–Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations
LM Funke, R Chakraborty, KM Carsch, M Head-Gordon, JR Long, ...
The Journal of Physical Chemistry C 127 (15), 7513-7519, 2023
12023
Selective Adsorption of Oxygen from Humid Air in a Metal–Organic Framework with Trigonal Pyramidal Copper (I) Sites
KM Carsch, AJ Huang, MN Dods, ST Parker, RC Rohde, HZH Jiang, ...
Journal of the American Chemical Society, 2024
2024
Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges
R Chakraborty, JJ Talbot, H Shen, Y Yabuuchi, KM Carsch, HZH Jiang, ...
Physical Chemistry Chemical Physics 26 (8), 6490-6511, 2024
2024
One-Electron Theories From the Generalized Pauli Exclusion Principle
R Chakraborty
The University of Chicago, 2017
2017
CA, USA.
LM Funke, R Chakraborty, KM Carsch, M Head-Gordon, JR Long, ...
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