Detalhe da pesquisa
1.
Photoinduced Dynamics of a Single-Walled Carbon Nanotube with a sp3 Defect: The Importance of Excitonic Effects.
J Phys Chem A
; 128(17): 3311-3320, 2024 May 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-38654690
2.
Photocatalytic Reduction of CO2 to HCOOH and CO by a Phosphine-Bipyridine-Phosphine Ir(III) Catalyst: Photophysics, Nonadiabatic Effects, Mechanism, and Selectivity.
Angew Chem Int Ed Engl
; 63(5): e202315300, 2024 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38085965
3.
Vanadium-Catalyzed Dinitrogen Reduction to Ammonia via a [V]âNNH2 Intermediate.
J Am Chem Soc
; 145(2): 811-821, 2023 01 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-36596224
4.
Thermally activated delayed fluorescence of a Ir(III) complex: absorption and emission properties, nonradiative rates, and mechanism.
Phys Chem Chem Phys
; 25(8): 6454-6460, 2023 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36779957
5.
Theoretical studies on thermally activated delayed fluorescence of "carbene-metal-amide" Cu and Au complexes: geometric structures, excitation characters, and mechanisms.
Phys Chem Chem Phys
; 25(43): 29603-29613, 2023 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37877743
6.
Mechanistic insights into photoinduced energy and charge transfer dynamics between magnesium-centered tetrapyrroles and carbon nanotubes.
Phys Chem Chem Phys
; 25(44): 30627-30635, 2023 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37933177
7.
Solvent effects on the photoinduced charge separation dynamics of directly linked zinc phthalocyanine-perylenediimide dyads: a nonadiabatic dynamics simulation with an optimally tuned screened range-separated hybrid functional.
Phys Chem Chem Phys
; 25(41): 28452-28464, 2023 Oct 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-37846460
8.
Extending multi-layer energy-based fragment method for excited-state calculations of large covalently bonded fragment systems.
J Chem Phys
; 158(4): 044110, 2023 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36725521
9.
Non-negligible roles of charge transfer excitons in ultrafast excitation energy transfer dynamics of a double-walled carbon nanotube.
J Chem Phys
; 158(5): 054108, 2023 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36754819
10.
Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations.
Molecules
; 28(10)2023 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37241962
11.
Long-Persistent Circularly Polarized Luminescence from a Host-Guest System Regulated by the Multiple Roles of a Gold(I)-Carbene Motif.
Angew Chem Int Ed Engl
; 62(46): e202312927, 2023 Nov 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37776073
12.
Thermally Activated Long Persistent Luminescence of Organic Inorganic Metal Halides.
Angew Chem Int Ed Engl
; 62(14): e202219085, 2023 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36738174
13.
Aromatic Amides: A Smart Backbone toward Isolated Ultralong Bright Blue-Phosphorescence in Confined Polymeric Films.
Angew Chem Int Ed Engl
; 62(22): e202300927, 2023 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36862068
14.
Thermally Activated Delayed Fluorescence of a Dinuclear Platinum(II) Compound: Mechanism and Roles of an Upper Triplet State.
Chemistry
; 28(63): e202201782, 2022 Nov 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35969217
15.
Highly Efficient Au(I) Alkynyl Emitters: Thermally Activated Delayed Fluorescence and Solution-Processed OLEDs.
Chemistry
; 28(67): e202202439, 2022 Dec 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36065000
16.
Thermally Activated Delayed Fluorescence Mechanism of a Bicyclic "Carbene-Metal-Amide" Copper Compound: DFT/MRCI Studies and Roles of Excited-State Structure Relaxation.
Inorg Chem
; 61(20): 7673-7681, 2022 May 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35200011
17.
Quantum mechanics/molecular mechanics studies on the mechanistic photophysics of sunscreen oxybenzone in methanol solution.
Phys Chem Chem Phys
; 24(21): 13293-13304, 2022 Jun 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35607908
18.
Excited-state photochemistry dynamics of 2-(1-naphthyl) phenol: electronic structure calculations and non-adiabatic dynamics simulations.
Phys Chem Chem Phys
; 24(35): 21358-21366, 2022 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36043575
19.
Ultrafast charge transfer in a nonfullerene all-small-molecule organic solar cell: a nonadiabatic dynamics simulation with optimally tuned range-separated functional.
Phys Chem Chem Phys
; 24(44): 27173-27183, 2022 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-36321450
20.
A theoretical insight into excited-state decay and proton transfer of p-nitrophenylphenol in the gas phase and methanol solution.
Phys Chem Chem Phys
; 24(34): 20517-20529, 2022 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-35993921