Detalhe da pesquisa
1.
Minimizing the impacts of the ammonia economy on the nitrogen cycle and climate.
Proc Natl Acad Sci U S A
; 120(46): e2311728120, 2023 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37931102
2.
The technological and economic prospects for CO2 utilization and removal.
Nature
; 575(7781): 87-97, 2019 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31695213
3.
Charting C-C coupling pathways in electrochemical CO2 reduction on Cu(111) using embedded correlated wavefunction theory.
Proc Natl Acad Sci U S A
; 119(44): e2202931119, 2022 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36306330
4.
Strongly facet-dependent activity of iron-doped ß-nickel oxyhydroxide for the oxygen evolution reaction.
Phys Chem Chem Phys
; 26(20): 14721-14733, 2024 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38716632
5.
Hot carrier multiplication in plasmonic photocatalysis.
Proc Natl Acad Sci U S A
; 118(20)2021 05 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-33972426
6.
Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations.
J Am Chem Soc
; 145(37): 20462-20472, 2023 Sep 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37672633
7.
Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water.
J Am Chem Soc
; 145(23): 12561-12575, 2023 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37272630
8.
Highly Selective Electrochemical Reduction of CO2 into Methane on Nanotwinned Cu.
J Am Chem Soc
; 145(16): 9136-9143, 2023 Apr 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37070601
9.
Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar.
J Chem Phys
; 159(19)2023 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37971031
10.
First-Principles Insights into Plasmon-Induced Catalysis.
Annu Rev Phys Chem
; 72: 99-119, 2021 Apr 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-33267646
11.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269074
12.
Optimal functionalization of a molecular electrocatalyst for hydride transfer.
Proc Natl Acad Sci U S A
; 116(46): 22953-22958, 2019 11 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31659020
13.
Factors Governing Oxygen Vacancy Formation in Oxide Perovskites.
J Am Chem Soc
; 143(33): 13212-13227, 2021 Aug 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-34428909
14.
Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory.
J Am Chem Soc
; 143(16): 6152-6164, 2021 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33851840
15.
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction.
Chem Rev
; 119(11): 6631-6669, 2019 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30561988
16.
Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections.
Phys Chem Chem Phys
; 23(43): 24726-24737, 2021 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34709240
17.
Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO2 Cluster from Embedded Multiconfigurational Excited-State Theory.
J Phys Chem A
; 125(23): 4998-5013, 2021 Jun 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-34077662
18.
Facet-Independent Oxygen Evolution Activity of Pure ß-NiOOH: Different Chemistries Leading to Similar Overpotentials.
J Am Chem Soc
; 142(7): 3600-3612, 2020 Feb 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-31961150
19.
Ionic Layering and Overcharging in Electrical Double Layers in a Poisson-Boltzmann Model.
Phys Rev Lett
; 125(18): 188004, 2020 Oct 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-33196271
20.
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
J Chem Phys
; 152(13): 134110, 2020 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32268762