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1.
Transient Photoinduced Pb2+ Disproportionation for Exciton Self-Trapping and Broadband Emission in Low-Dimensional Lead Halide Perovskites.
J Am Chem Soc
; 146(11): 7831-7838, 2024 Mar 20.
Article
in English
| MEDLINE | ID: mdl-38445480
2.
Quantum-centric high performance computing for quantum chemistry.
Phys Chem Chem Phys
; 26(22): 15831-15843, 2024 Jun 06.
Article
in English
| MEDLINE | ID: mdl-38787657
3.
The electron-phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges.
J Chem Phys
; 158(13): 130901, 2023 Apr 07.
Article
in English
| MEDLINE | ID: mdl-37031103
4.
Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI3 by Symmetry Breaking.
Nano Lett
; 22(21): 8755-8762, 2022 Nov 09.
Article
in English
| MEDLINE | ID: mdl-36305523
5.
Growth, Raman Scattering Investigation and Photodetector Properties of 2D SnP.
Small
; 18(16): e2108017, 2022 Apr.
Article
in English
| MEDLINE | ID: mdl-35277924
6.
Capturing the Electron-Phonon Renormalization in Molecules from First-Principles.
J Phys Chem A
; 125(12): 2682-2689, 2021 Apr 01.
Article
in English
| MEDLINE | ID: mdl-33755483
7.
The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals.
J Phys Chem A
; 124(14): 2897-2906, 2020 Apr 09.
Article
in English
| MEDLINE | ID: mdl-32181648
8.
Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO.
Front Chem
; 11: 1232425, 2023.
Article
in English
| MEDLINE | ID: mdl-37577064
9.
Multiscale quantum algorithms for quantum chemistry.
Chem Sci
; 14(12): 3190-3205, 2023 Mar 22.
Article
in English
| MEDLINE | ID: mdl-36970085
10.
Towards practical and massively parallel quantum computing emulation for quantum chemistry.
npj Quantum Inf
; 9(1): 33, 2023.
Article
in English
| MEDLINE | ID: mdl-37042014
11.
OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources.
Front Chem
; 11: 1156891, 2023.
Article
in English
| MEDLINE | ID: mdl-37304683
12.
Corrigendum: OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources.
Front Chem
; 11: 1239854, 2023.
Article
in English
| MEDLINE | ID: mdl-37408561
13.
Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks.
J Chem Theory Comput
; 18(9): 5297-5311, 2022 Sep 13.
Article
in English
| MEDLINE | ID: mdl-35959556
14.
Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self-Trapping in Photovoltaic Antimony Chalcogenides.
Adv Sci (Weinh)
; 9(25): e2202154, 2022 Sep.
Article
in English
| MEDLINE | ID: mdl-35754307
15.
Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: basis function fitting and integral screening.
J Chem Phys
; 135(3): 034110, 2011 Jul 21.
Article
in English
| MEDLINE | ID: mdl-21786990
16.
Controlled synthesis and Raman study of a 2D antiferromagnetic P-type semiconductor: α-MnSe.
Nanoscale
; 13(14): 6953-6964, 2021 Apr 14.
Article
in English
| MEDLINE | ID: mdl-33885497
17.
Implementation of exact exchange with numerical atomic orbitals.
J Phys Chem A
; 114(2): 1039-43, 2010 Jan 21.
Article
in English
| MEDLINE | ID: mdl-20070129
18.
Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals.
Front Chem
; 8: 589992, 2020.
Article
in English
| MEDLINE | ID: mdl-33240850
19.
Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing.
Sci Bull (Beijing)
; 69(7): 876-880, 2024 Apr 15.
Article
in English
| MEDLINE | ID: mdl-38290894
20.
Evidence for photogenerated intermediate hole polarons in ZnO.
Nat Commun
; 6: 6901, 2015 Apr 22.
Article
in English
| MEDLINE | ID: mdl-25902307