Detalhe da pesquisa
1.
Dichroism of plasmonic chiral nanoalloys by rational design.
J Comput Chem
; 45(19): 1657-1666, 2024 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38551316
2.
Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design.
Acc Chem Res
; 55(8): 1124-1134, 2022 04 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-35387450
3.
Oxidation and de-alloying of PtMn particle models: a computational investigation.
Faraday Discuss
; 242(0): 174-192, 2023 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36196677
4.
A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8n+4(SC6H5)4n+8 (n = 3-6).
J Phys Chem A
; 127(44): 9244-9257, 2023 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37906956
5.
Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis.
Phys Chem Chem Phys
; 24(20): 12083-12115, 2022 May 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35502724
6.
Coupling between Plasmonic and Molecular Excitations: TDDFT Investigation of an Ag-Nanorod/BODIPY-Dye Interaction.
J Phys Chem A
; 126(35): 5890-5899, 2022 Sep 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36001802
7.
Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics.
Proc Natl Acad Sci U S A
; 116(16): 7718-7722, 2019 04 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-30867281
8.
Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods.
J Am Chem Soc
; 143(29): 10998-11006, 2021 07 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34279927
9.
Correction: 2D oxides on metal materials: concepts, status, and perspectives.
Phys Chem Chem Phys
; 23(21): 12495, 2021 Jun 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34023867
10.
An augmented (multi-descriptor) grouping algorithm to optimize chemical ordering in nanoalloys.
Phys Chem Chem Phys
; 23(40): 23075-23089, 2021 Oct 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-34613320
11.
Predictive optical photoabsorption of Ag24Au(DMBT)18 - via efficient TDDFT simulations.
J Chem Phys
; 155(8): 084103, 2021 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34470368
12.
Optical Activity of Metal Nanoclusters Deposited on Regular and Doped Oxide Supports from First-Principles Simulations.
Molecules
; 26(22)2021 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34834052
13.
Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers.
Molecules
; 27(1)2021 Dec 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35011325
14.
Si-Doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures.
J Am Chem Soc
; 142(18): 8223-8232, 2020 05 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32271551
15.
The Missing Link: Au191(SPh-tBu)66 Janus Nanoparticle with Molecular and Bulk-Metal-like Properties.
J Am Chem Soc
; 142(37): 15799-15814, 2020 Sep 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32881489
16.
An efficient hybrid scheme for time dependent density functional theory.
J Chem Phys
; 152(18): 184104, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32414253
17.
2D oxides on metal materials: concepts, status, and perspectives.
Phys Chem Chem Phys
; 21(22): 11510-11536, 2019 Jun 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31114821
18.
Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface.
Phys Chem Chem Phys
; 21(21): 11444-11454, 2019 06 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31112166
19.
Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster.
Phys Chem Chem Phys
; 21(7): 3585-3596, 2019 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-30255885
20.
QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis.
J Am Chem Soc
; 140(50): 17702-17710, 2018 12 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30479122