| 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 | 893 | 2020 |
| Engineering of band gap in metal–organic frameworks by functionalizing organic linker: A systematic density functional theory investigation HQ Pham, T Mai, NN Pham-Tran, Y Kawazoe, H Mizuseki, ... The Journal of Physical Chemistry C 118 (9), 4567-4577, 2014 | 119 | 2014 |
| 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 | 94 | 2018 |
| Synthesis and Selective CO2 Capture Properties of a Series of Hexatopic Linker-Based Metal–Organic Frameworks PTK Nguyen, HTD Nguyen, HQ Pham, J Kim, KE Cordova, H Furukawa Inorganic Chemistry 54 (20), 10065-10072, 2015 | 74 | 2015 |
| 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 | 73 | 2019 |
| Tailoring the Optical Absorption of Water‐Stable ZrIV‐ and HfIV‐Based Metal–Organic Framework Photocatalysts TLH Doan, HL Nguyen, HQ Pham, NN Pham‐Tran, TN Le, KE Cordova Chemistry–An Asian Journal 10 (12), 2660-2668, 2015 | 71 | 2015 |
| 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 | 61 | 2018 |
| 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 | 52 | 2022 |
| 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 | 48 | 2019 |
| 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 | 43 | 2021 |
| Ab initio quantum simulation of strongly correlated materials with quantum embedding C Cao, J Sun, X Yuan, HS Hu, HQ Pham, D Lv npj Computational Materials 9 (1), 78, 2023 | 25 | 2023 |
| Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study HQ Pham, DQ Le, NN Pham-Tran, Y Kawazoe, D Nguyen-Manh RSC advances 9 (50), 29440-29447, 2019 | 14 | 2019 |
| Topological insulating phase in single-layer pentagonal covalent organic frameworks: a reticular design using metal phthalocyanine HQ Pham, NN Pham-Tran Chemistry of Materials 33 (12), 4488-4499, 2021 | 10 | 2021 |
| 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 | 8 | 2020 |
| 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 | 7 | 2019 |
| GPU-accelerated Auxiliary-field quantum Monte Carlo with multi-Slater determinant trial states Y Huang, Z Guo, HQ Pham, D Lv arXiv preprint arXiv:2406.08314, 2024 | 5 | 2024 |
| Scalable quantum Monte Carlo with direct-product trial wave functions HQ Pham, R Ouyang, D Lv Journal of Chemical Theory and Computation 20 (9), 3524-3534, 2024 | 4 | 2024 |
| Electronic Structure of Strongly Correlated Materials within Density Matrix Embedding Theory HQ Pham, MR Hermes, L Gagliardi arXiv preprint arXiv:1909.08783, 2019 | 1 | 2019 |
| Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations Z Huang, Z Guo, C Cao, HQ Pham, X Wen, GH Booth, J Chen, D Lv arXiv preprint arXiv:2412.18553, 2024 | | 2024 |
| Phaseless auxiliary-field quantum monte carlo with direct product multi-slater determinants trial H Pham, D Lv US Patent App. 18/185,760, 2024 | | 2024 |
Laura GagliardiUniversity of ChicagoE-mail megerősítve itt: uchicago.edu