Detalhe da pesquisa
1.
Machine-learning assisted scheduling optimization and its application in quantum chemical calculations.
J Comput Chem
; 44(12): 1174-1188, 2023 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36648254
2.
Kylin 1.0: An ab-initio density matrix renormalization group quantum chemistry program.
J Comput Chem
; 44(13): 1316-1328, 2023 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36809661
3.
Rapid and ultrasensitive detection of SARS-CoV-2 spike protein based on upconversion luminescence biosensor for COVID-19 point-of-care diagnostics.
Mater Des
; 223: 111263, 2022 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-36275835
4.
Optimizing two-electron repulsion integral calculations with McMurchie-Davidson method on graphic processing unit.
J Chem Phys
; 155(3): 034112, 2021 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34293888
5.
Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the Charm++ framework.
J Comput Chem
; 41(32): 2707-2721, 2020 12 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32986283
6.
Elucidating the multi-configurational character of the firefly dioxetanone anion and its prototypes in the biradical region using full valence active spaces.
Phys Chem Chem Phys
; 22(9): 4957-4966, 2020 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32073078
7.
Multiconfigurational Effects in Theoretical Resonance Raman Spectra.
Chemphyschem
; 18(4): 384-393, 2017 Feb 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-27933695
8.
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation.
Chimia (Aarau)
; 70(4): 244-51, 2016.
Artigo
em Inglês
| MEDLINE | ID: mdl-27131108
9.
Density-matrix renormalization group algorithm with multi-level active space.
J Chem Phys
; 143(3): 034105, 2015 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26203012
10.
Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.
J Chem Phys
; 142(4): 044111, 2015 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25637973
11.
Microfluidic Chip-Assisted Upconversion Luminescence Biosensing Platform for Point-of-Care Virus Diagnostics.
Adv Healthc Mater
; : e2303897, 2024 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38452274
12.
Calculating excited states of molecular aggregates by the renormalized excitonic method.
J Phys Chem A
; 117(17): 3655-65, 2013 May 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-23594174
13.
Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations.
J Chem Phys
; 138(22): 224105, 2013 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-23781781
14.
Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: revisited by quantum mechanics/molecular mechanics (QM/MM) simulations.
J Chem Phys
; 138(22): 224505, 2013 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-23781803
15.
Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: a sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation.
J Chem Phys
; 137(21): 214504, 2012 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23231248
16.
A new fragment-based approach for calculating electronic excitation energies of large systems.
J Chem Phys
; 136(2): 024113, 2012 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-22260570
17.
Advances in upconversion luminescence nanomaterial-based biosensor for virus diagnosis.
Exploration (Beijing)
; 2(6): 20210216, 2022 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-36713024
18.
Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics.
ACS Omega
; 6(3): 2001-2024, 2021 Jan 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33521440
19.
Erratum: "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment" [J. Chem. Phys. 142, 044111 (2015)].
J Chem Phys
; 142(18): 189901, 2015 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25978915
20.
Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations.
J Chem Theory Comput
; 16(8): 4912-4922, 2020 Aug 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-32672966