Detalhe da pesquisa
1.
Transiently delocalized states enhance hole mobility in organic molecular semiconductors.
Nat Mater
; 22(11): 1361-1369, 2023 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-37709929
2.
Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His/Met-ligated heme.
Proc Natl Acad Sci U S A
; 118(39)2021 09 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34556577
3.
Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics.
Acc Chem Res
; 55(6): 819-830, 2022 03 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-35196456
4.
Stabilized coupled trajectory mixed quantum-classical algorithm with improved energy conservation: CTMQC-EDI.
J Chem Phys
; 159(23)2023 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38117021
5.
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory.
J Am Chem Soc
; 144(10): 4623-4632, 2022 Mar 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-35239359
6.
Nanosecond solvation dynamics of the hematite/liquid water interface at hybrid DFT accuracy using committee neural network potentials.
Phys Chem Chem Phys
; 24(25): 15365-15375, 2022 Jun 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-35703465
7.
Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF.
Proc Natl Acad Sci U S A
; 116(9): 3425-3430, 2019 02 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30755526
8.
Methemoglobin formation in mutant hemoglobin α chains: electron transfer parameters and rates.
Biophys J
; 120(17): 3807-3819, 2021 09 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34265263
9.
Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II.
J Chem Phys
; 155(24): 244110, 2021 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34972358
10.
HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations.
J Chem Phys
; 155(23): 234115, 2021 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34937363
11.
Polaronic structure of excess electrons and holes for a series of bulk iron oxides.
Phys Chem Chem Phys
; 22(19): 10699-10709, 2020 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32091520
12.
Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications.
J Chem Phys
; 153(4): 044702, 2020 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32752720
13.
Ultrafast Light-Driven Electron Transfer in a Ru(II)tris(bipyridine)-Labeled Multiheme Cytochrome.
J Am Chem Soc
; 141(38): 15190-15200, 2019 09 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31454482
14.
Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping.
Faraday Discuss
; 221(0): 501-525, 2019 Dec 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-31538635
15.
Charge Transport in Molecular Materials: An Assessment of Computational Methods.
Chem Rev
; 117(15): 10319-10357, 2017 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-28644623
16.
How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics - beyond the hopping/band paradigm.
Phys Chem Chem Phys
; 21(48): 26368-26386, 2019 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31793569
17.
Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC.
J Am Chem Soc
; 139(48): 17237-17240, 2017 12 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29119787
18.
Dynamic Stabilization of Metal Oxide-Water Interfaces.
J Am Chem Soc
; 139(7): 2581-2584, 2017 02 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-28173705
19.
Correction to "Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC".
J Am Chem Soc
; 144(15): 7010-7012, 2022 Apr 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35389222
20.
Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping.
J Chem Phys
; 147(21): 214113, 2017 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29221382