Physical and theoretical chemistry; quantum dots; nanomaterials

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