Articles with public access mandates - Arpan KunduLearn more
Not available anywhere: 2
Ab Initio Adsorption Isotherms for Molecules with Lateral Interactions: CO2 in Metal–Organic Frameworks
K Sillar, A Kundu, J Sauer
The Journal of Physical Chemistry C 121 (23), 12789-12799, 2017
Mandates: German Research Foundation
Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal–Organic Framework Surface
K Sillar*, A Kundu*, J Sauer
The Journal of Physical Chemistry C 127 (27), 13317, 2023
Mandates: German Research Foundation, European Commission
Available somewhere: 10
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks
A Kundu, GM Piccini, K Sillar, J Sauer
J. Am. Chem. Soc, 2016, 138, 14047-14056, 2016
Mandates: German Research Foundation
Ab Initio Prediction of Adsorption Isotherms for Gas Mixtures by Grand Canonical Monte Carlo Simulations on a Lattice of Sites
A Kundu, K Sillar, J Sauer
Journal of Physical Chemistry Letters 8, 2713-2718, 2017
Mandates: German Research Foundation
Quantum vibronic effects on the electronic properties of solid and molecular carbon
A Kundu*, M Govoni, H Yang, M Ceriotti, F Gygi, G Galli*
https://arxiv.org/abs/2104.11065, 2021
Mandates: US Department of Energy
Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal–organic frameworks
A Kundu, K Sillar, J Sauer
Chemical Science 11 (3), 643-655, 2020
Mandates: German Research Foundation, European Commission
Influence of nuclear quantum effects on the electronic properties of amorphous carbon
A Kundu*, Y Song, G Galli*
Proceedings of the National Academy of Sciences 119 (31), e2203083119, 2022
Mandates: US Department of Energy
Computational protocol to evaluate electron–phonon interactions within density matrix perturbation theory
H Yang, M Govoni, A Kundu, G Galli
Journal of Chemical Theory and Computation 18 (10), 6031-6042, 2022
Mandates: US Department of Energy
Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems
H Yang, M Govoni, A Kundu, G Galli
Journal of Chemical Theory and Computation 17 (12), 7468-7476, 2021
Mandates: US Department of Energy
Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
A Kundu*, G Galli*
The Journal of Physical Chemistry Letters 15, 802-810, 2024
Mandates: US Department of Energy
Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter
T Francese, A Kundu, F Gygi, G Galli
Physical Chemistry Chemical Physics 24 (17), 10101-10113, 2022
Mandates: US Department of Energy, US Department of Defense
Quantum Vibronic Effects on the Electronic Properties of Molecular Crystals
A Kundu*, G Galli*
Journal of Chemical Theory and Computation 19 (13), 4011 - 4022, 2023
Mandates: US Department of Energy
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