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1.
Red Shift in Optical Excitations on Layered Copper Perovskites under Pressure: Role of the Orthorhombic Instability.
Chemistry
; 29(5): e202202933, 2023 Jan 24.
Article
in English
| MEDLINE | ID: mdl-36322429
2.
Density functional theory study of superoxide ions as impurities in alkali halides.
Phys Chem Chem Phys
; 22(24): 13378-13389, 2020 Jun 24.
Article
in English
| MEDLINE | ID: mdl-32391539
3.
Correction: Density functional theory study of superoxide ions as impurities in alkali halides.
Phys Chem Chem Phys
; 22(25): 14376, 2020 Jul 01.
Article
in English
| MEDLINE | ID: mdl-32458892
4.
The effect of CO2 contamination in rechargeable non-aqueous sodium-air batteries.
J Chem Phys
; 152(7): 074711, 2020 Feb 21.
Article
in English
| MEDLINE | ID: mdl-32087628
5.
Machine learning-based screening of complex molecules for polymer solar cells.
J Chem Phys
; 148(24): 241735, 2018 Jun 28.
Article
in English
| MEDLINE | ID: mdl-29960358
6.
Large Differences in the Optical Spectrum Associated with the Same Complex: The Effect of the Anisotropy of the Embedding Lattice.
Inorg Chem
; 56(15): 8944-8953, 2017 Aug 07.
Article
in English
| MEDLINE | ID: mdl-28696706
7.
A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes.
Phys Chem Chem Phys
; 19(3): 2087-2094, 2017 Jan 18.
Article
in English
| MEDLINE | ID: mdl-28045145
8.
A Genuine Jahn-Teller System with Compressed Geometry and Quantum Effects Originating from Zero-Point Motion.
Chemphyschem
; 17(14): 2146-56, 2016 Jul 18.
Article
in English
| MEDLINE | ID: mdl-27028895
9.
Correction: Mechanisms of Electronic and Ionic Transport during Mg Intercalation in Mg-S Cathode Materials and Their Decomposition Products.
Chem Mater
; 36(8): 3977, 2024 Apr 23.
Article
in English
| MEDLINE | ID: mdl-38681085
10.
Prussian Blue Analogues as Positive Electrodes for Mg Batteries: Insights into Mg2+ Intercalation.
ChemSusChem
; 17(5): e202301224, 2024 Mar 08.
Article
in English
| MEDLINE | ID: mdl-37917571
11.
Electrolytes for Zn Batteries: Deep Eutectic Solvents in Polymer Gels.
ChemSusChem
; 16(12): e202300256, 2023 Jun 22.
Article
in English
| MEDLINE | ID: mdl-36916507
12.
Unoccupied states in Cu and Zn octaethyl-porphyrin and phthalocyanine.
J Chem Phys
; 134(20): 204707, 2011 May 28.
Article
in English
| MEDLINE | ID: mdl-21639467
13.
Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries.
ChemSusChem
; 14(9): 1973, 2021 May 06.
Article
in English
| MEDLINE | ID: mdl-33852198
14.
Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries.
ChemSusChem
; 14(9): 2034-2041, 2021 May 06.
Article
in English
| MEDLINE | ID: mdl-33682346
15.
Modeling of Electron-Transfer Kinetics in Magnesium Electrolytes: Influence of the Solvent on the Battery Performance.
ChemSusChem
; 14(21): 4820-4835, 2021 Nov 04.
Article
in English
| MEDLINE | ID: mdl-34459116
16.
Understanding the Molecular Structure of the Elastic and Thermoreversible AlCl3 : Urea/Polyethylene Oxide Gel Electrolyte.
ChemSusChem
; 13(20): 5523-5530, 2020 Oct 21.
Article
in English
| MEDLINE | ID: mdl-32813325
17.
Modeling of Ion Agglomeration in Magnesium Electrolytes and its Impacts on Battery Performance.
ChemSusChem
; 13(14): 3599-3604, 2020 Jul 22.
Article
in English
| MEDLINE | ID: mdl-32462774
18.
R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry.
J Chem Theory Comput
; 15(5): 3215-3222, 2019 May 14.
Article
in English
| MEDLINE | ID: mdl-30892887
19.
CLEASE: a versatile and user-friendly implementation of cluster expansion method.
J Phys Condens Matter
; 31(32): 325901, 2019 Aug 14.
Article
in English
| MEDLINE | ID: mdl-31013487
20.
Combined DFT and Differential Electrochemical Mass Spectrometry Investigation of the Effect of Dopants in Secondary Zinc-Air Batteries.
ChemSusChem
; 11(12): 1933-1941, 2018 Jun 22.
Article
in English
| MEDLINE | ID: mdl-29601151