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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
6422021
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
972021
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
412021
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
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
12024
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
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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