125 related articles for article (PubMed ID: 38165417)
1. Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite - force field development and DFTB parametrisation.
Purtscher FRS; Hofer TS
Phys Chem Chem Phys; 2024 Jan; 26(3):1729-1740. PubMed ID: 38165417
[TBL] [Abstract][Full Text] [Related]
2. Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures.
Purtscher FRS; Hofer TS
J Comput Chem; 2024 May; ():. PubMed ID: 38795379
[TBL] [Abstract][Full Text] [Related]
3. Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential.
Anniés S; Panosetti C; Voronenko M; Mauth D; Rahe C; Scheurer C
Materials (Basel); 2021 Nov; 14(21):. PubMed ID: 34772156
[TBL] [Abstract][Full Text] [Related]
4. Replica exchange molecular dynamics for Li-intercalation in graphite: a new solution for an old problem.
Park H; Wragg DS; Koposov AY
Chem Sci; 2024 Feb; 15(8):2745-2754. PubMed ID: 38404401
[TBL] [Abstract][Full Text] [Related]
5. Structural Properties of Metal-Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach.
Purtscher FRS; Christanell L; Schulte M; Seiwald S; Rödl M; Ober I; Maruschka LK; Khoder H; Schwartz HA; Bendeif EE; Hofer TS
J Phys Chem C Nanomater Interfaces; 2023 Jan; 127(3):1560-1575. PubMed ID: 36721770
[TBL] [Abstract][Full Text] [Related]
6. The effect of concentration on Li diffusivity and conductivity in rutile TiO2.
Yildirim H; Greeley JP; Sankaranarayanan SK
Phys Chem Chem Phys; 2012 Apr; 14(13):4565-76. PubMed ID: 22354386
[TBL] [Abstract][Full Text] [Related]
7. Effect of Charge Transfer upon Li- and Na-Ion Insertion in Fine-Grained Graphitic Material as Probed by NMR.
Vyalikh A; Koroteev VO; Münchgesang W; Köhler T; Röder C; Brendler E; Okotrub AV; Bulusheva LG; Meyer DC
ACS Appl Mater Interfaces; 2019 Mar; 11(9):9291-9300. PubMed ID: 30741532
[TBL] [Abstract][Full Text] [Related]
8. Hybrid Machine Learning-Enabled Potential Energy Model for Atomistic Simulation of Lithium Intercalation into Graphite from Plating to Overlithiation.
Yang PY; Chiang YH; Pao CW; Chang CC
J Chem Theory Comput; 2023 Jul; 19(14):4533-4545. PubMed ID: 37140982
[TBL] [Abstract][Full Text] [Related]
9. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials.
Qian HJ; van Duin AC; Morokuma K; Irle S
J Chem Theory Comput; 2011 Jul; 7(7):2040-8. PubMed ID: 26606475
[TBL] [Abstract][Full Text] [Related]
10. Intercalation chemistry of graphite: alkali metal ions and beyond.
Li Y; Lu Y; Adelhelm P; Titirici MM; Hu YS
Chem Soc Rev; 2019 Aug; 48(17):4655-4687. PubMed ID: 31294739
[TBL] [Abstract][Full Text] [Related]
11. Enhanced and Faster Potassium Storage in Graphene with Respect to Graphite: A Comparative Study with Lithium Storage.
Sonia FJ; Jangid MK; Aslam M; Johari P; Mukhopadhyay A
ACS Nano; 2019 Feb; 13(2):2190-2204. PubMed ID: 30642160
[TBL] [Abstract][Full Text] [Related]
12. Phase engineering of layered anode materials during ion-intercalation in Van der Waal heterostructures.
Parida S; Dobley A; Carter CB; Dongare AM
Sci Rep; 2023 Apr; 13(1):5408. PubMed ID: 37012258
[TBL] [Abstract][Full Text] [Related]
13. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
Maupin CM; Aradi B; Voth GA
J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
[TBL] [Abstract][Full Text] [Related]
14. Reactive Force Field Study of Li/C Systems for Electrical Energy Storage.
Raju M; Ganesh P; Kent PR; van Duin AC
J Chem Theory Comput; 2015 May; 11(5):2156-66. PubMed ID: 26574418
[TBL] [Abstract][Full Text] [Related]
15. New insights into the origin of unstable sodium graphite intercalation compounds.
Lenchuk O; Adelhelm P; Mollenhauer D
Phys Chem Chem Phys; 2019 Sep; 21(35):19378-19390. PubMed ID: 31455956
[TBL] [Abstract][Full Text] [Related]
16. Anisotropic Tuning of Graphite Thermal Conductivity by Lithium Intercalation.
Qian X; Gu X; Dresselhaus MS; Yang R
J Phys Chem Lett; 2016 Nov; 7(22):4744-4750. PubMed ID: 27806567
[TBL] [Abstract][Full Text] [Related]
17. DFTB Modeling of Lithium-Intercalated Graphite with Machine-Learned Repulsive Potential.
Panosetti C; Anniés SB; Grosu C; Seidlmayer S; Scheurer C
J Phys Chem A; 2021 Jan; 125(2):691-699. PubMed ID: 33426892
[TBL] [Abstract][Full Text] [Related]
18. Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li
Prasetyo N; Hünenberger PH; Hofer TS
J Chem Theory Comput; 2018 Dec; 14(12):6443-6459. PubMed ID: 30284829
[TBL] [Abstract][Full Text] [Related]
19. Solvated Ion Intercalation in Graphite: Sodium and Beyond.
Park J; Xu ZL; Kang K
Front Chem; 2020; 8():432. PubMed ID: 32509735
[TBL] [Abstract][Full Text] [Related]
20. Impact of Surface Modification on the Lithium, Sodium, and Potassium Intercalation Efficiency and Capacity of Few-Layer Graphene Electrodes.
Nijamudheen A; Sarbapalli D; Hui J; Rodríguez-López J; Mendoza-Cortes JL
ACS Appl Mater Interfaces; 2020 Apr; 12(17):19393-19401. PubMed ID: 32109048
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
