Publications
- 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
- 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
- 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).
- 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
- 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
- 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
- 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
- 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
- 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