Cikkek nyilvánosan hozzáférhető megbízással - Hung Q. PhamTovábbi információ
Valahol hozzáférhető: 9
Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 2020
Megbízások: US National Science Foundation, US Department of Energy, Swiss National …
Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)
D Ray, C Clark, HQ Pham, J Borycz, RJ Holmes, ES Aydil, L Gagliardi
The Journal of Physical Chemistry C 122 (14), 7838-7848, 2018
Megbízások: US National Science Foundation
Periodic electronic structure calculations with the density matrix embedding theory
HQ Pham, MR Hermes, L Gagliardi
Journal of chemical theory and computation 16 (1), 130-140, 2019
Megbízások: US Department of Energy
Can density matrix embedding theory with the complete activate space self-consistent field solver describe single and double bond breaking in molecular systems?
HQ Pham, V Bernales, L Gagliardi
Journal of chemical theory and computation 14 (4), 1960-1968, 2018
Megbízások: US Department of Energy
Twenty years of auxiliary-field quantum Monte Carlo in quantum chemistry: An overview and assessment on main group chemistry and bond-breaking
J Lee, HQ Pham, DR Reichman
Journal of Chemical Theory and Computation 18 (12), 7024-7042, 2022
Megbízások: US National Institutes of Health
Lead-free double perovskites Cs 2 InCuCl 6 and (CH 3 NH 3) 2 InCuCl 6: Electronic, optical, and electrical properties
HQ Pham, RJ Holmes, ES Aydil, L Gagliardi
Nanoscale 11 (23), 11173-11182, 2019
Megbízások: US National Science Foundation
Excited states of crystalline point defects with multireference density matrix embedding theory
A Mitra, HQ Pham, R Pandharkar, MR Hermes, L Gagliardi
The Journal of Physical Chemistry Letters 12 (48), 11688-11694, 2021
Megbízások: US Department of Energy
Phosphorescent heteroleptic iridium (III) cyclometallates: Improved syntheses of acetylacetonate complexes and quantum chemical studies of their excited state properties
RD Sanner, NJ Cherepy, HQ Pham, VG Young Jr
Polyhedron 176, 114256, 2020
Megbízások: US National Science Foundation, US Department of Energy
Highly efficient phosphorescence from cyclometallated iridium (III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic …
RD Sanner, NJ Cherepy, HP Martinez, HQ Pham, VG Young Jr
Inorganica Chimica Acta 496, 119040, 2019
Megbízások: US National Science Foundation, US Department of Energy
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