Detalhe da pesquisa
1.
Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics.
Proc Natl Acad Sci U S A
; 119(27): e2120333119, 2022 Jul 05.
Artigo
Inglês
| MEDLINE | ID: mdl-35776544
2.
Dielectric Screening and Charge-Transfer in 2D Lead-Halide Perovskites for Reduced Exciton Binding Energies.
Nano Lett
; 23(24): 11586-11592, 2023 Dec 27.
Artigo
Inglês
| MEDLINE | ID: mdl-38065566
3.
Light-Induced Structural Dynamics and Charge Transport in Layered Halide Perovskite Thin Films.
Nano Lett
; 23(2): 429-436, 2023 Jan 25.
Artigo
Inglês
| MEDLINE | ID: mdl-36603204
4.
X-ray and Optical Circular Dichroism as Local and Global Ultrafast Chiral Probes of [12]Helicene Racemization.
J Am Chem Soc
; 145(38): 21012-21019, 2023 Sep 27.
Artigo
Inglês
| MEDLINE | ID: mdl-37704187
5.
Neural network atomistic potentials for global energy minima search in carbon clusters.
Phys Chem Chem Phys
; 25(32): 21173-21182, 2023 Aug 16.
Artigo
Inglês
| MEDLINE | ID: mdl-37490276
6.
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles.
J Phys Chem A
; 127(17): 3768-3778, 2023 May 04.
Artigo
Inglês
| MEDLINE | ID: mdl-37078657
7.
Synergy of semiempirical models and machine learning in computational chemistry.
J Chem Phys
; 159(11)2023 Sep 21.
Artigo
Inglês
| MEDLINE | ID: mdl-37712780
8.
Two Dimensional MOene: From Superconductors to Direct Semiconductors and Weyl Fermions.
Nano Lett
; 22(13): 5592-5599, 2022 Jul 13.
Artigo
Inglês
| MEDLINE | ID: mdl-35729076
9.
Charge Delocalization and Vibronic Couplings in Quadrupolar Squaraine Dyes.
J Am Chem Soc
; 144(41): 19150-19162, 2022 Oct 19.
Artigo
Inglês
| MEDLINE | ID: mdl-36206456
10.
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials.
Chem Rev
; 120(4): 2215-2287, 2020 02 26.
Artigo
Inglês
| MEDLINE | ID: mdl-32040312
11.
Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring.
Phys Chem Chem Phys
; 24(39): 24095-24104, 2022 Oct 12.
Artigo
Inglês
| MEDLINE | ID: mdl-36178044
12.
Vibronic Photoexcitation Dynamics of Perylene Diimide: Computational Insights.
J Phys Chem A
; 126(5): 733-741, 2022 Feb 10.
Artigo
Inglês
| MEDLINE | ID: mdl-35084863
13.
High-efficiency two-dimensional Ruddlesden-Popper perovskite solar cells.
Nature
; 536(7616): 312-6, 2016 08 18.
Artigo
Inglês
| MEDLINE | ID: mdl-27383783
14.
Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics.
J Chem Phys
; 157(21): 214201, 2022 Dec 07.
Artigo
Inglês
| MEDLINE | ID: mdl-36511539
15.
Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method.
J Chem Phys
; 157(8): 084114, 2022 Aug 28.
Artigo
Inglês
| MEDLINE | ID: mdl-36049993
16.
Controlling Defect-State Photophysics in Covalently Functionalized Single-Walled Carbon Nanotubes.
Acc Chem Res
; 53(9): 1791-1801, 2020 Sep 15.
Artigo
Inglês
| MEDLINE | ID: mdl-32805109
17.
Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw.
J Phys Chem A
; 125(38): 8404-8416, 2021 Sep 30.
Artigo
Inglês
| MEDLINE | ID: mdl-34542292
18.
Machine learned Hückel theory: Interfacing physics and deep neural networks.
J Chem Phys
; 154(24): 244108, 2021 Jun 28.
Artigo
Inglês
| MEDLINE | ID: mdl-34241371
19.
Passivating Nucleobases Bring Charge Transfer Character to Optically Active Transitions in Small Silver Nanoclusters.
J Phys Chem A
; 124(43): 8931-8942, 2020 Oct 29.
Artigo
Inglês
| MEDLINE | ID: mdl-33079551
20.
Machine learning approaches for structural and thermodynamic properties of a Lennard-Jones fluid.
J Chem Phys
; 153(10): 104502, 2020 Sep 14.
Artigo
Inglês
| MEDLINE | ID: mdl-32933279