Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations VV Karasiev, D Chakraborty, OA Shukruto, SB Trickey
Physical Review B—Condensed Matter and Materials Physics 88 (16), 161108, 2013
137 2013 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
97 2020 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
92 2018 Many-Electron Approaches in Physics, Chemistry and Mathematics VV Karasiev, D Chakraborty, SB Trickey
Mathematical Physics Studies, 113-134, 2014
57 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
49 2009 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
47 2012 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
45 2014 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
35 2017 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
27 2015 van der Waals density functional with corrected K Berland, D Chakraborty, T Thonhauser
Physical Review B 99 (19), 195418, 2019
25 2019 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 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
17 2014 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—Atomic, Molecular, and Optical Physics 85 (4), 042519, 2012
16 2012 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
15 2012 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
14 2018 Frontiers and Challenges in Warm Dense Matter VV Karasiev, T Sjostrom, D Chakraborty, JW Dufty, FE Harris, K Runge, ...
Springer, 2014
13 2014 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
10 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
10 2017 An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions A Tehrani, JSM Anderson, D Chakraborty, JI Rodriguez‐Hernandez, ...
Journal of Computational Chemistry 44 (25), 1998-2015, 2023
9 2023 
Paul W. AyersProfessor of Chemistry & Chemical Biology, McMaster UniversityПотвърден имейл адрес: chemistry.mcmaster.ca
