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1.
Enhanced moisture stability of cesium lead iodide perovskite solar cells - a first-principles molecular dynamics study.
Phys Chem Chem Phys
; 22(10): 5693-5701, 2020 Mar 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-32103216
2.
Temperature-programmed desorption studies of NH3 and H2O on the RuO2(110) surface: effects of adsorbate diffusion.
Phys Chem Chem Phys
; 20(37): 24201-24209, 2018 Sep 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-30209447
3.
First principles study of organic sensitizers for dye sensitized solar cells: effects of anchoring groups on optoelectronic properties and dye aggregation.
Phys Chem Chem Phys
; 18(2): 1071-81, 2016 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26661584
4.
Theoretical studies on effective metal-to-ligand charge transfer characteristics of novel ruthenium dyes for dye sensitized solar cells.
J Comput Aided Mol Des
; 28(5): 565-75, 2014 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-24743972
5.
Theoretical study on molecular design and optical properties of organic sensitizers.
Phys Chem Chem Phys
; 16(29): 15389-99, 2014 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-24946111
6.
Eliminating ciprofloxacin antibiotic contamination from water with a novel submerged thermal plasma technology.
Chemosphere
; 326: 138470, 2023 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-36958495
7.
Synergistic dual electrolyte additives for fluoride rich solid-electrolyte interface on Li metal anode surface: Mechanistic understanding of electrolyte decomposition.
J Colloid Interface Sci
; 649: 804-814, 2023 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-37390528
8.
A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries.
Chem Phys
; 400: 8-12, 2012 May 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-23230346
9.
Combined Density Functional Theory and Microkinetics Study to Predict Optimum Operating Conditions of Si(100) Surface Carbonization by Acetylene for High Power Devices.
J Phys Chem Lett
; 12(19): 4558-4568, 2021 May 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-33970645
10.
Understanding the Role of Dopant Metal Atoms on the Structural and Electronic Properties of Lithium-Rich Li1.2Ni0.2Mn0.6O2 Cathode Material for Lithium-Ion Batteries.
J Phys Chem Lett
; 10(17): 4842-4850, 2019 Sep 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31393733
11.
Theoretical Study of Electrochemical and Electrochromic Properties of Novel Viologen Derivatives: Effects of Donors and π-Conjugation.
J Phys Chem B
; 123(22): 4735-4744, 2019 Jun 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-31070925
12.
Revealing the influence of Cyano in Anchoring Groups of Organic Dyes on Adsorption Stability and Photovoltaic Properties for Dye-Sensitized Solar Cells.
Sci Rep
; 7(1): 4979, 2017 07 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-28694516
13.
A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance.
Sci Rep
; 5: 16797, 2015 Nov 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-26577659
14.
Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters.
J Chem Theory Comput
; 10(8): 3129-39, 2014 Aug 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-26588284
15.
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.
J Chem Theory Comput
; 9(1): 33-45, 2013 Jan 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-23704835
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