| Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations VV Karasiev, D Chakraborty, OA Shukruto, SB Trickey Physical Review B 88 (16), 161108, 2013 | 124 | 2013 |
| Entropy contributions to phase stability in binary random solid solutions A Manzoor, S Pandey, D Chakraborty, SR Phillpot, DS Aidhy npj Computational Materials 4 (1), 47, 2018 | 67 | 2018 |
| Next-generation nonlocal van der Waals density functional D Chakraborty, K Berland, T Thonhauser Journal of Chemical Theory and Computation 16 (9), 5893-5911, 2020 | 56 | 2020 |
| Many-Electron Approaches in Physics, Chemistry and Mathematics VV Karasiev, D Chakraborty, SB Trickey, V Bach Mathematical Physics Studies, 113-134, 2014 | 55 | 2014 |
| Relationships between the third-order reactivity indicators in chemical density-functional theory C Cárdenas, E Echegaray, D Chakraborty, JSM Anderson, PW Ayers The Journal of chemical physics 130 (24), 2009 | 42 | 2009 |
| Progress on new approaches to old ideas: Orbital-free density functionals VV Karasiev, D Chakraborty, SB Trickey Many-electron approaches in physics, chemistry and mathematics: a …, 2014 | 41 | 2014 |
| Symmetric nonlocal weighted density approximations from the exchange-correlation hole of the uniform electron gas R Cuevas-Saavedra, D Chakraborty, S Rabi, C Cárdenas, PW Ayers Journal of Chemical Theory and Computation 8 (11), 4081-4093, 2012 | 37 | 2012 |
| Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys D Chakraborty, DS Aidhy Journal of Alloys and Compounds 725, 449-460, 2017 | 27 | 2017 |
| Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions D Chakraborty, PW Ayers Journal of mathematical chemistry 49, 1810-1821, 2011 | 24 | 2011 |
| Improved analytical representation of combinations of Fermi–Dirac integrals for finite-temperature density functional calculations VV Karasiev, D Chakraborty, SB Trickey Computer Physics Communications 192, 114-123, 2015 | 22 | 2015 |
| Comment on “Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation” SB Trickey, VV Karasiev, D Chakraborty Physical Review B 92 (11), 117101, 2015 | 16 | 2015 |
| Symmetric two-point weighted density approximation for exchange energies R Cuevas-Saavedra, D Chakraborty, PW Ayers Physical Review A 85 (4), 042519, 2012 | 14 | 2012 |
| van der Waals density functional with corrected coefficients K Berland, D Chakraborty, T Thonhauser Physical Review B 99 (19), 195418, 2019 | 13 | 2019 |
| Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys G Bonny, D Chakraborty, S Pandey, A Manzoor, N Castin, SR Phillpot, ... Modelling and Simulation in Materials Science and Engineering 26 (6), 065014, 2018 | 13 | 2018 |
| Innovations in finite-temperature density functionals VV Karasiev, T Sjostrom, D Chakraborty, JW Dufty, K Runge, FE Harris, ... Frontiers and Challenges in Warm Dense Matter, 61-85, 2014 | 13 | 2014 |
| Frontiers and Challenges in Warm Dense Matter V Karasiev, T Sjostrom, D Chakraborty, JW Dufty, FE Harris, K Runge, ... Springer, 2014 | 12 | 2014 |
| Understanding chemical binding using the Berlin function and the reaction force D Chakraborty, C Cárdenas, E Echegaray, A Toro-Labbe, PW Ayers Chemical Physics Letters 539, 168-171, 2012 | 11 | 2012 |
| Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys D Chakraborty, A Harms, MW Ullah, WJ Weber, DS Aidhy Computational Materials Science 147, 194-203, 2018 | 9 | 2018 |
| Two-point weighted density approximations for the kinetic energy density functional D Chakraborty, R Cuevas-Saavedra, PW Ayers Theoretical Chemistry Accounts 136, 1-12, 2017 | 7 | 2017 |
| A variational principle for the electron density using the exchange hole & its implications for N-representability PW Ayers, R Cuevas-Saavedra, D Chakraborty Physics Letters A 376 (6-7), 839-844, 2012 | 7 | 2012 |
Paul W. AyersProfessor of Chemistry & Chemical Biology, McMaster UniversityVerified email at chemistry.mcmaster.ca
