研究领域
Physical and theoretical chemistry; quantum dots; nanomaterials
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Effect of Heterojunction on Exciton Binding Energy and Electron–Hole Recombination Probability in CdSe/ZnS Quantum Dots, J. M. Elward and A. Chakraborty Journal of Chemical Theory and Computation, ASAP (2015).PDF
Optical signature of formation of protein corona in the firefly Luciferase-CdSe quantum dot complex, J. M. Elward, F. Irudayanathan , S. Nangia, and A. Chakraborty Journal of Chemical Theory and Computation, 10 , 5224 (2014).PDF
Determination of electron-hole correlation length in CdSe quantum dots using explicitly correlated two-particle cumulant, C. J. Blanton and A. Chakraborty submitted to JCP (2014).arxiv
Infinite-order diagrammatic summation approach to the explicitly correlated congruent transformed Hamiltonian, M. G. Bayne, J. Drogo, and A. Chakraborty Physical Review A, 89 , 032515 (2014).PDF
Effect of dot size on exciton binding energy and electron-hole recombination probability in CdSe quantum dots, J. M. Elward and A. Chakraborty Journal of Chemical Theory and Computation, 9 , 4351 (2013).PDF
Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: A case study for methane, S. L. Mielke, A. Chakraborty, and D. G. Truhlar Journal of Physical Chemistry A, 117 , 7327 (2013).PDF
Development of polaron-transformed explicitly correlated full configuration interaction method for investigation of quantum-confined Stark effect in GaAs quantum dots, C. J. Blanton, C. Brenon, and A. Chakraborty Journal of Chemical Physics, 138 , 054114 (2013).PDF
Variational solution of the congruently transformed Hamiltonian for many-electron systems using a full-configuration-interaction calculation, J. M. Elward, J. Hoja, and A. Chakraborty Physical Review A, 86 , 062504 (2012).PDF
Investigation of electron-hole correlation using explicitly correlated configuration interaction method, J. M. Elward, J. Hoffman, and A. Chakraborty Chemical Physics Letters, 535 , 182 (2012).PDF
Calculation of electron-hole recombination probability using explicitly correlated Hartree-Fock method, J. M. Elward, B. Thallinger, and A. Chakraborty Journal of Chemical Physics, 136, 124105 (2012).PDF
Properties of the exact universal functional in multicomponent density functional theory, A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer, Journal of Chemical Physics 131, 124115 (2009).PDF
Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method, M. V. Pak, A. Chakraborty, and S. Hammes-Schiffer, Journal of Physical Chemistry A, 113, 4004-4008 (2009).PDF
Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation, A. Chakraborty and S. Hammes-Schiffer, Journal of Chemical Physics, 129, 204101-16 (2008). PDF
Development of electron-proton functionals for multicomponent density functional theory, A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer, Physical Review Letters, 101, 153001-4 (2008).PDF
Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions, A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer, Journal of Chemical Physics 129, 014101–13 (2008).PDF
Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach, M. V. Pak, A. Chakraborty and S. Hammes-Schiffer, Journal of Physical Chemistry A 111, 4522–4526 (2007).PDF
Analysis of nuclear quantum effects on hydrogen bonding, C. Swalina, Q. Wang, A. Chakraborty and S. Hammes-Schiffer, Journal of Physical Chemistry A 111, 2206–2212 (2007).PDF
Explicit dynamical electron-proton correlation in the nuclear-electronic orbital framework, C. Swalina, M. V. Pak, A. Chakraborty and S. Hammes-Schiffer, Journal of Physical Chemistry A 110, 9983–9987 (2006).PDF
Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane, A. Chakraborty and D. G. Truhlar, Journal of Chemical Physics 124, 184310–6 (2006).PDF
Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction, A. Chakraborty, Y. Zhao, H. Lin, and D. G. Truhlar, Journal of Chemical Physics 124, 044315–14 (2006).PDF