scholarly journals The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

2017 ◽  
Vol 45 (4) ◽  
pp. 311-322 ◽  
Author(s):  
Clément Jakymiw ◽  
Lidunka Vočadlo ◽  
David P. Dobson ◽  
Edward Bailey ◽  
Andrew R. Thomson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Simulations

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

scholarly journals Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes

2021 ◽  
Author(s):  
Shin Nakamura ◽  
Matteo Capone ◽  
Giuseppe Mattioli ◽  
Leonardo Guidoni
Keyword(s):  
Transition Metal ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Early Stage ◽  
Metal Catalysts ◽  
Transition Metal Catalysts ◽  
Electrochemical Potential ◽  
Ab Initio Simulations

Water-oxidizing metal-(hydr)oxo catalyst films can be generally deposited and activated by applying a positive electrochemical potential to suitable starting aqueous solutions. Here, we used ab initio simulations based on density...

scholarly journals Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation

2015 ◽  
Vol 17 (27) ◽  
pp. 18146-18151 ◽  
Author(s):  
Hom Sharma ◽  
Vinit Sharma ◽  
Tran Doan Huan
Keyword(s):  
Ab Initio ◽  
Evolutionary Algorithm ◽  
Phase Diagrams ◽  
Temperature Phase

New phases of PtSO4 and PdSO4 are identified and their pressure–temperature phase diagrams are constructed using ab initio calculations.

Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches

2019 ◽  
Vol 336 ◽  
pp. 3-21 ◽  
Author(s):  
Alexander A. Guda ◽  
Sergey A. Guda ◽  
Kirill A. Lomachenko ◽  
Mikhail A. Soldatov ◽  
Ilia A. Pankin ◽  
...  
Keyword(s):  
Machine Learning ◽  
Ab Initio ◽  
Active Sites ◽  
Structural Determination ◽  
Learning Approaches ◽  
Ab Initio Simulations

Large- Scale ab initio Simulations of Fe-doped SrTiO3 Perovskites

2002 ◽  
Vol 731 ◽  
Author(s):  
R.A. Evarestov ◽  
R.I. Eglitis ◽  
S. Piskunov ◽  
E. A. Kotomin ◽  
G. Borstel
Keyword(s):  
Energy Level ◽  
Ab Initio ◽  
High Spin ◽  
Spin State ◽  
Large Scale ◽  
Covalent Bonding ◽  
Hartree Fock ◽  
Ab Initio Simulations ◽  
Displacement Mode ◽  
Jahn Teller

AbstractUsing the Unrestricted Hartree-Fock method and supercells containing up to 160 atoms, we calculated the energy level positions in the gap and atomic geometry for the Fe4+ impurity substituting for a host Ti atom in SrTiO3. In agreement with experiment, the high spin (S=2) state is much lower in energy than the zero-spin state. The energy level positions strongly depend on the asymmetric displacement mode of the six nearest O ions which is a combination of the Jahn-Teller and breathing modes. A considerable covalent bonding between the Fe ion and four nearest O ions takes place.

scholarly journals Recently synthesized (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

RSC Advances ◽  
2020 ◽  
Vol 10 (52) ◽  
pp. 31535-31546 ◽  
Author(s):  
M. A. Ali ◽  
S. H. Naqib
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Solid Solutions ◽  
Density Functional ◽  
Functional Theory ◽  
Ab Initio Simulations

The structural, electronic, mechanical and thermodynamic properties of (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) were explored using density functional theory.

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