Chakraborty Research Group

 

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Publications

1. Scher, J.A., Govind, N. and Chakraborty, A., 2020. Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots. Journal of Physical Chemistry Letters, 11(3), pp.986-992.PDF
2. Hofman, E., Khammang, A., Wright, J.T., Li, Z.J., McLaughlin, P.F., Davis, A.H., Franck, J.M., Chakraborty, A., Meulenberg, R.W. and Zheng, W., 2020. Decoupling and Coupling of the Host–Dopant Interaction by Manipulating Dopant Movement in Core/Shell Quantum Dots. Journal of Physical Chemistry Letters, 11(15), pp.5992-5999. PDF
3. Compact Real-Space Representation of Excited States Using Frequency-Dependent Explicitly Correlated Electron-Hole Interaction Kernel, P. F. McLaughlin and A. Chakraborty, Journal of Chemical Theory and Computation 16, 5762-5770 (2020).PDF
4. Linked-Cluster Formulation of Electron-Hole Interaction Kernel in Real-Space Representation without Using Unoccupied States, J. A. Scher, M. G. Bayne, A. Srihari, S. Nangia and A. Chakraborty, Journal of Chemical Physics 149, 014103 (2018).PDF
5. Development of effective stochastic potential method using random matrix theory for efficient conformational sampling of semiconductor nanoparticles at non-zero temperatures, M. G. Bayne, J. A. Scher, B. H. Ellis, and A. Chakraborty, Journal of Chemical Theory and Computation 14, 3656 (2018).PDF
6. Investigation of Many-Body Correlation in Biexcitonic Systems Using Electron–Hole Multicomponent Coupled-Cluster Theory, B. H. Ellis and A. Chakraborty, Journal of Physical Chemistry C ASAP, (2016).PDF
7. Shape Matters: Effect of 1D, 2D, and 3D Isovolumetric Quantum Confinement in Semiconductor Nanoparticles, J. A. Scher, J. M. Elward and A. Chakraborty, Journal of Physical Chemistry C 120, 24999 (2016).PDF
8. Construction of R12 geminal-projected particle-hole creation operators for many-electron systems using diagrammatic factorization approach, M. G. Bayne, Y. Uchida, J. Eller, C. Daniels, and A. Chakraborty, Physical Review A 94, 052504 (2016).
9. Development of the Multicomponent Coupled-Cluster Theory for Investigation of Multiexcitonic Interactions, B. H. Ellis, S. Aggarwal and A. Chakraborty, Journal of Chemical Theory and Computation 12, 188 (2016).PDF
10. 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, 11, 462 (2015).PDF
11. 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
12. 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
13. 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
14. 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
15. 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
16. 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
17. 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
18. 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
19. 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
20. 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
21. 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
22. 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
23. 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
24. 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
25. 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
26. 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
27. 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
28. 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
29. 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
30. Quantum mechanical reaction rate constants by vibrational configuration interaction. The OH + H2 → H2O + H reaction as a function of temperature, A. Chakraborty and D. G. Truhlar, Proceedings of the National Academy of Sciences U.S.A. 102, 6744-6749 (2005). (Special Feature issue on Chemical Theory and Computation).PDF
31. Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction, A. Chakraborty, D. G. Truhlar, J. M. Bowman, and S. Carter, Journal of Chemical Physics 121, 2071–2084 (2004).PDF
32. Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study, A. W. Jasper, M. D. Hack, A. Chakraborty, D. G. Truhlar, and P. Piecuch, Journal of Chemical Physics 115, 7945–7952 (2001); erratum: 119, 9321 (2003).PDF