Ca-dimers, solvent layering, and dominant electrochemically active species in Ca(BH$_4$)$_2$ in THF
Fuente:
arXiv
Saved in:
| Main Authors: | Matias, Ana Sanz, Roncoroni, Fabrice, Sundararaman, Siddharth, Prendergast, David |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Unsupervised learning of representative local atomic arrangements in molecular dynamics data
by: Roncoroni, Fabrice, et al.
Published: (2023)
by: Roncoroni, Fabrice, et al.
Published: (2023)
Deriving effective electrode-ion interactions from free-energy profiles at electrochemical interfaces
by: Roncoroni, Fabrice, et al.
Published: (2025)
by: Roncoroni, Fabrice, et al.
Published: (2025)
Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptions
by: Nair, Swetha, et al.
Published: (2025)
by: Nair, Swetha, et al.
Published: (2025)
Room temperature detection of the (H2)2 dimer
by: Fleurbaey, H., et al.
Published: (2024)
by: Fleurbaey, H., et al.
Published: (2024)
Twisto-electrochemical activity volcanoes in Trilayer Graphene
by: Babar, Mohammad, et al.
Published: (2023)
by: Babar, Mohammad, et al.
Published: (2023)
Enhanced activity in layered-metal-oxide-based oxygen evolution catalysts by layer-by-layer modulation of metal ion identity
by: Ding, Ran, et al.
Published: (2025)
by: Ding, Ran, et al.
Published: (2025)
Melting behavior of CaO at high temperature and pressure: a molecular dynamics study
by: Menescardi, Francesca, et al.
Published: (2024)
by: Menescardi, Francesca, et al.
Published: (2024)
On the electrochemical CO2 reduction by Bi-based catalysts: single crystals or mixture phases
by: Zhou, Mengting, et al.
Published: (2024)
by: Zhou, Mengting, et al.
Published: (2024)
Mixtures of Ethane with CO$_2$ and Water Simulated in ZSM-22: The Role of Polarity and Hydrogen Bonding
by: Kummali, Mohammed Musthafa, et al.
Published: (2024)
by: Kummali, Mohammed Musthafa, et al.
Published: (2024)
Framework for additive manufacturing of porous Inconel 718 for electrochemical applications
by: Zafari, Ahmad, et al.
Published: (2023)
by: Zafari, Ahmad, et al.
Published: (2023)
Machine learning accelerated finite-field simulations for electrochemical interfaces
by: Feng, Chaoqiang, et al.
Published: (2025)
by: Feng, Chaoqiang, et al.
Published: (2025)
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
by: Karimitari, Nima, et al.
Published: (2026)
by: Karimitari, Nima, et al.
Published: (2026)
Revealing the interfacial kinetic mechanisms in high-entropy doped Na$_3$V$_2$(PO$_4$)$_3$ through electrochemical investigation and distribution of relaxation times
by: Singh, Manish Kr., et al.
Published: (2026)
by: Singh, Manish Kr., et al.
Published: (2026)
Practical Considerations for Finite Concentrations Molecular Dynamics Simulations
by: Ruan, Xiaoxu, et al.
Published: (2026)
by: Ruan, Xiaoxu, et al.
Published: (2026)
Oxyfluoride glasses obtained through incorporation of CaF$_2$ into photovoltaic cover glass melts
by: Valcarenghi, Rafaela, et al.
Published: (2025)
by: Valcarenghi, Rafaela, et al.
Published: (2025)
Magnetism based on nitrate-nitrate interactions: The cases of LiNO$_3$, K$_{0.5}$Rb$_{0.5}$NO$_3$, Ca(NO$_3$)$_2$ and C(NH$_2$)$_3$NO$_3$
by: Du, Na, et al.
Published: (2025)
by: Du, Na, et al.
Published: (2025)
Manganese oxide-functionalized graphene sponge electrodes for electrochemical chlorine-free disinfection of tap water
by: Codina, Anna Segues, et al.
Published: (2024)
by: Codina, Anna Segues, et al.
Published: (2024)
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
by: Zhang, Lei, et al.
Published: (2024)
by: Zhang, Lei, et al.
Published: (2024)
Phase field simulation of dendrite growth in solid-state lithium batteries based on mechanical-thermo-electrochemical coupling
by: Hou, Pengyang, et al.
Published: (2025)
by: Hou, Pengyang, et al.
Published: (2025)
Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses
by: Americo, Stefano, et al.
Published: (2025)
by: Americo, Stefano, et al.
Published: (2025)
Simulation of hydrogen adsorption in hierarchical silicalite: Role of electrostatics and surface chemistry
by: Gautam, Siddharth, et al.
Published: (2024)
by: Gautam, Siddharth, et al.
Published: (2024)
Unveiling the spontaneous conversion of layered MAX phases to 2D MXenes
by: Hu, Tao, et al.
Published: (2022)
by: Hu, Tao, et al.
Published: (2022)
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
by: Kelley, Michelle M., et al.
Published: (2024)
by: Kelley, Michelle M., et al.
Published: (2024)
Comprehensive parameter and electrochemical dataset for a 1 Ah graphite/LNMO battery cell for physical modelling as a blueprint for data reporting in battery research
by: Schmitt, Christina, et al.
Published: (2026)
by: Schmitt, Christina, et al.
Published: (2026)
Pilot study of electrochemical reduction of selected nucleotides and double-stranded DNA at pristine micro-/ultrananocrystalline boron-doped diamond electrodes at very negative potentials
by: Augustín, Michal, et al.
Published: (2025)
by: Augustín, Michal, et al.
Published: (2025)
A unified and consistent electrical double layer model for treatment of core and space charge layer in solid electrolytes
by: Ahmad, Zeeshan
Published: (2024)
by: Ahmad, Zeeshan
Published: (2024)
Synthesis of single-layered fluorographdiyne nanosheets via selective on-surface 2D covalent polymerization
by: Shu, Chen-Hui, et al.
Published: (2026)
by: Shu, Chen-Hui, et al.
Published: (2026)
Predictive quantum vibrational spectra through active learning 4G-NNPs
by: Faruque, Md Omar, et al.
Published: (2025)
by: Faruque, Md Omar, et al.
Published: (2025)
Insights into $CO_{2}$ activation on defective ZnS surfaces
by: de Oliveira, P. R. A, et al.
Published: (2026)
by: de Oliveira, P. R. A, et al.
Published: (2026)
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
by: Della Pia, Flaviano, et al.
Published: (2025)
by: Della Pia, Flaviano, et al.
Published: (2025)
Machine learned potential for defected single layer hexagonal boron nitride
by: Janisch, John, et al.
Published: (2025)
by: Janisch, John, et al.
Published: (2025)
BEAST DB: Grand-Canonical Database of Electrocatalyst Properties
by: Tezak, Cooper, et al.
Published: (2024)
by: Tezak, Cooper, et al.
Published: (2024)
Ionic transport in spontaneously ion-intercalated van der Waals layered structures
by: Özkan, Ata Utku, et al.
Published: (2026)
by: Özkan, Ata Utku, et al.
Published: (2026)
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
by: Rumson, Adrian F., et al.
Published: (2026)
by: Rumson, Adrian F., et al.
Published: (2026)
NMR crystallography reveals carbonate induced Al-ordering in ZnAl layered double hydroxide
by: Radhakrishnan, Sambhu, et al.
Published: (2021)
by: Radhakrishnan, Sambhu, et al.
Published: (2021)
Drug-delivery Ca-Mg silicate scaffolds encapsulated in PLGA
by: Jadidi, A., et al.
Published: (2026)
by: Jadidi, A., et al.
Published: (2026)
Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation
by: Camarillo, Miguel, et al.
Published: (2026)
by: Camarillo, Miguel, et al.
Published: (2026)
Heterogeneous ice nucleation on model substrates
by: Camarillo, Miguel, et al.
Published: (2026)
by: Camarillo, Miguel, et al.
Published: (2026)
Jeff = 1/2 Diamond Magnet CaCo2TeO6: A Pathway toward New Spin Physics and Quantum Functions
by: Huai, Xudong, et al.
Published: (2025)
by: Huai, Xudong, et al.
Published: (2025)
A hidden chemical assembly mechanism: reconstruction-by-reconstruction cycle growth in HKUST-1 MOF layer synthesis
by: Koehler, T., et al.
Published: (2024)
by: Koehler, T., et al.
Published: (2024)
Similar Items
-
Unsupervised learning of representative local atomic arrangements in molecular dynamics data
by: Roncoroni, Fabrice, et al.
Published: (2023) -
Deriving effective electrode-ion interactions from free-energy profiles at electrochemical interfaces
by: Roncoroni, Fabrice, et al.
Published: (2025) -
Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptions
by: Nair, Swetha, et al.
Published: (2025) -
Room temperature detection of the (H2)2 dimer
by: Fleurbaey, H., et al.
Published: (2024) -
Twisto-electrochemical activity volcanoes in Trilayer Graphene
by: Babar, Mohammad, et al.
Published: (2023)