Detalhe da pesquisa
1.
Chiral Cation Doping for Modulating Structural Symmetry of 2D Perovskites.
J Am Chem Soc
; 145(32): 17831-17844, 2023 Aug 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-37531203
2.
Metal Halide Perovskite Heterostructures: Blocking Anion Diffusion with Single-Layer Graphene.
J Am Chem Soc
; 145(4): 2052-2057, 2023 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36649211
3.
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems.
Phys Rev Lett
; 131(23): 238002, 2023 Dec 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38134781
4.
Kinetically Controlled Structural Transitions in Layered Halide-Based Perovskites: An Approach to Modulate Spin Splitting.
J Am Chem Soc
; 144(33): 15223-15235, 2022 Aug 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35951556
5.
Cubic Crystal Structure Formation and Optical Properties within the Ag-BII-MIV-X (BII = Sr, Pb; MIV = Si, Ge, Sn; X = S, Se) Family of Semiconductors.
Inorg Chem
; 61(6): 2929-2944, 2022 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35107292
6.
Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations.
J Chem Phys
; 156(22): 224111, 2022 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35705422
7.
Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.
J Chem Phys
; 157(17): 174106, 2022 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36347690
8.
Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange.
Chemphyschem
; 22(19): 1937-1938, 2021 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34617650
9.
Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange.
Chemphyschem
; 22(19): 1947-1957, 2021 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34549869
10.
Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag2SrSiS4 and Ag2SrGeS4.
Inorg Chem
; 60(16): 12206-12217, 2021 Aug 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-34319109
11.
Accurate frozen core approximation for all-electron density-functional theory.
J Chem Phys
; 154(22): 224107, 2021 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241220
12.
All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework.
J Chem Phys
; 155(15): 154801, 2021 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34686041
13.
Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport.
J Am Chem Soc
; 142(30): 13030-13040, 2020 Jul 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-32602710
14.
Relativistic correction scheme for core-level binding energies from GW.
J Chem Phys
; 153(11): 114110, 2020 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32962377
15.
Frenkel-Holstein Hamiltonian applied to absorption spectra of quaterthiophene-based 2D hybrid organic-inorganic perovskites.
J Chem Phys
; 152(14): 144702, 2020 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32295353
16.
All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals.
J Chem Phys
; 152(4): 044105, 2020 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32007075
17.
Siesta: Recent developments and applications.
J Chem Phys
; 152(20): 204108, 2020 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-32486661
18.
The CECAM electronic structure library and the modular software development paradigm.
J Chem Phys
; 153(2): 024117, 2020 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32668924
19.
Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation.
J Am Chem Soc
; 141(19): 7955-7964, 2019 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31017429
20.
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites.
Phys Rev Lett
; 121(14): 146401, 2018 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30339426