scholarly journals Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: An efficient ab initio approach

2011 ◽  
Vol 75 (20) ◽  
pp. 6112-6123 ◽  
Author(s):  
Piotr M. Kowalski ◽  
Sandro Jahn
Keyword(s):  
Aqueous Solutions ◽  
Ab Initio ◽  
Isotope Fractionation ◽  
Li Isotope ◽  
Ab Initio Approach

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 Structure and Raman scattering of chained carbon films on copper substrate: ab initio approach

2018 ◽  
Vol 292 ◽  
pp. 012102 ◽  
Author(s):  
E A Buntov ◽  
A F Zatsepin ◽  
M B Guseva ◽  
D A Boqizoda ◽  
B L Oksengendler
Keyword(s):  
Raman Scattering ◽  
Ab Initio ◽  
Copper Substrate ◽  
Carbon Films ◽  
Ab Initio Approach

Simulation of Local Surface Modification in STM by ab initio Quantum Chemistry

1998 ◽  
Vol 05 (02) ◽  
pp. 493-499 ◽  
Author(s):  
V. S. Gurin
Keyword(s):  
Surface Modification ◽  
Ab Initio ◽  
Physical Nature ◽  
Atomic Scale ◽  
Level Shift ◽  
Electrical Field ◽  
High Electrical Field ◽  
Wide Range ◽  
Energy Level Shift ◽  
Ab Initio Approach

Surface modification by means of STM has became a well-known method for the artificial formation of nanometer and atomic scale structures. The physical nature of surface modification can consist in a wide range of phenomena (from mechanical indentation up to specific tip-induced chemistry). The high electrical field at the STM tip is considered to be the main feature of STM modification experiments. The field strength is comparable with intramolecular ones and can influence the chemical bonding in surface structures. The model of STM-stimulated modification is considered using the quantum-chemical ab initio approach for a surface cluster in the high electrical field. The destabilization effect, energy level shift, and bond polarization under the STM tip field occur and can show the atomistic nature of surface transformations in STM.

scholarly journals An ab-initio approach to describe coherent and non-coherent exciton dynamics

2018 ◽  
Vol 91 (8) ◽  
Author(s):  
Davide Sangalli ◽  
Enrico Perfetto ◽  
Gianluca Stefanucci ◽  
Andrea Marini
Keyword(s):  
Ab Initio ◽  
Exciton Dynamics ◽  
Ab Initio Approach

Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach

1998 ◽  
Vol 109 (16) ◽  
pp. 6725-6735 ◽  
Author(s):  
M. Tamanis ◽  
M. Auzinsh ◽  
I. Klincare ◽  
O. Nikolayeva ◽  
R. Ferber ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Transition Dipole Moment ◽  
Transition Dipole ◽  
Singlet States ◽  
Moment Functions ◽  
Ab Initio Approach
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