On the use of speciation techniques and ab initio modelling to understand tetravalent actinide behavior in a biological medium: AnIVDTPA case

2016 ◽  
Vol 45 (9) ◽  
pp. 3759-3770 ◽  
Author(s):  
J. Aupiais ◽  
L. Bonin ◽  
C. Den Auwer ◽  
P. Moisy ◽  
B. Siberchicot ◽  
...  
Keyword(s):  
Ab Initio ◽  
Experimental Approach ◽  
Biological Medium ◽  
Tetravalent Actinide

DTPA-AnIV complex: modelling and experimental approach.

CO2 capture properties of lithium silicates with different ratios of Li2O/SiO2: an ab initio thermodynamic and experimental approach

2013 ◽  
Vol 15 (32) ◽  
pp. 13538 ◽  
Author(s):  
Yuhua Duan ◽  
Heriberto Pfeiffer ◽  
Bingyun Li ◽  
Issis C. Romero-Ibarra ◽  
Dan C. Sorescu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Co2 Capture ◽  
Experimental Approach ◽  
Lithium Silicates

Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces

2019 ◽  
Vol 21 (42) ◽  
pp. 23320-23328 ◽  
Author(s):  
Juganta K. Roy ◽  
Erick S. Vasquez ◽  
Henry P. Pinto ◽  
Swati Kumari ◽  
Keisha B. Walters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Experimental Approach ◽  
Molecular Organization ◽  
Self Assembled Monolayers ◽  
Density Functionals ◽  
Gold Surfaces ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular organization dictates phases, stability and subsequent electronic structure of self-assembled monolayers. With appropriate density functionals, ab initio molecular dynamics (AIMD) simulations predicted and elucidated experimental orientations.

scholarly journals Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engine

2020 ◽  
Vol 22 (4) ◽  
pp. 2343-2350 ◽  
Author(s):  
Eléonor Acher ◽  
Michel Masella ◽  
Valérie Vallet ◽  
Florent Réal
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Aqueous Phase ◽  
Microscopic Simulation ◽  
Classical Molecular Dynamics ◽  
Self Consistent ◽  
Tetravalent Actinide ◽  
Actinide Series

Classical molecular dynamics hydration study for the An(iv) series performed using an automated iterative ab initio based engine.

Are the elusive ions mercaptomethyl(-CH2SH), hydroxymethyl(-CH2OH), and aminomethyl(-CH2NH2) detectable in the gas phase? A joint ab initio/experimental approach

1989 ◽  
Vol 111 (21) ◽  
pp. 8112-8115 ◽  
Author(s):  
Kevin M. Downard ◽  
John C. Sheldon ◽  
John H. Bowie ◽  
David E. Lewis ◽  
Roger N. Hayes
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Experimental Approach

ChemInform Abstract: Are the Elusive Ions -CH2SH, -CH2OH, and -CH2NH2 Detectable in the Gas Phase? A Joint ab initio/Experimental Approach.

ChemInform ◽  
1990 ◽  
Vol 21 (5) ◽  
Author(s):  
K. M. DOWNARD ◽  
J. C. SHELDON ◽  
J. H. BOWIE ◽  
D. E. LEWIS ◽  
R. N. HAYES
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Experimental Approach

Removal of C2H4from a CO2Stream by Adsorption:  A Study in Combination of ab Initio Calculation and Experimental Approach

2006 ◽  
Vol 20 (2) ◽  
pp. 778-782 ◽  
Author(s):  
Jinxia Zhou ◽  
Yongchun Zhang ◽  
Xinwen Guo ◽  
Weijie Song ◽  
Hongliang Bai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Experimental Approach

ChemInform Abstract: Tetrazetidine: Ab initio Calculations and Experimental Approach.

ChemInform ◽  
1989 ◽  
Vol 20 (40) ◽  
Author(s):  
G. RITTER ◽  
G. HAEFELINGER ◽  
E. LUEDDECKE ◽  
H. RAU
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Approach

scholarly journals Hydrogen treated anatase TiO2: a new experimental approach and further insights from theory

2016 ◽  
Vol 4 (7) ◽  
pp. 2670-2681 ◽  
Author(s):  
Manan Mehta ◽  
Nisha Kodan ◽  
Sandeeep Kumar ◽  
Akshey Kaushal ◽  
Leonhard Mayrhofer ◽  
...  
Keyword(s):  
Visible Light ◽  
Ab Initio ◽  
Light Absorption ◽  
Photoelectron Spectroscopy ◽  
Experimental Approach ◽  
Anatase Tio2 ◽  
Hydrogen Annealing ◽  
Visible Light Absorption ◽  
X Ray

Vacuum hydrogen annealing of TiO2 leads to increased visible light absorption. The origin thereof was revealed by ab initio calculations and X-ray photoelectron spectroscopy.

Tetrazetidine: ab initio calculations and experimental approach

1989 ◽  
Vol 111 (13) ◽  
pp. 4627-4635 ◽  
Author(s):  
G. Ritter ◽  
G. Haefelinger ◽  
E. Lueddecke ◽  
H. Rau
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Approach

Ab initio band theory approach to electron energy loss near edge structures

1988 ◽  
Vol 46 ◽  
pp. 506-507
Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez
Keyword(s):  
Ab Initio ◽  
Local Density ◽  
Interpolation Method ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Large Set ◽  
Theory Approach ◽  
Band Theory ◽  
Atomic Orbitals ◽  
Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

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