On the stability of the cuboid singlet (S2)4 supermolecule: Benchmark ab initio studies

2013 ◽  
Vol 138 (9) ◽  
pp. 094317 ◽  
Author(s):  
A. J. Ochoa-Calle ◽  
R. Hernández-Lamoneda ◽  
A. Ramírez-Solís
Keyword(s):  
Ab Initio ◽  
The Stability

Ab Initio Study of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water

1996 ◽  
Vol 118 (23) ◽  
pp. 5408-5411 ◽  
Author(s):  
Carlos Gonzalez ◽  
Albeiro Restrepo-Cossio ◽  
Manuel Márquez ◽  
Kenneth B. Wiberg
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
The Stability ◽  
Singlet Methylene

scholarly journals Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

2021 ◽  
Author(s):  
David Carrasco-Busturia ◽  
Steen Lysgaard ◽  
Piotr Jankowski ◽  
Tejs Vegge ◽  
Arghya Bhowmik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Deep Eutectic Solvents ◽  
Ionic Species ◽  
Electrochemical Activity ◽  
Molecular Composition ◽  
Ab Initio Molecular Dynamics ◽  
The Stability ◽  
Shed Light ◽  
Battery Anode

Deep eutectic solvents (DES) have emerged as an alternative for conventional ionic<br>liquids in aluminum batteries. Elucidating DES composition is fundamental to<br>understand aluminum electrodeposition in the battery anode. Despite numerous<br>experiemental efforts, the speciation of these DES remains elusive. This work shows<br>how \textit{Ab initio} molecular dynamics (AIMD) simulations can shed light on the<br>molecular composition of DES. For the particular example of AlCl$_{3}$:urea, one of<br>the most popular DES, we carried out a systematic AIMD study, showing how an<br>excess of AlCl$_{3}$ in the AlCl$_{3}$:urea mixture promotes the stability of ionic<br>species vs neutral ones and also favors the reactivity in the system. These two facts<br>explain the experimentally observed enhanced electrochemical activity in salt-rich<br>DES. We also observe the transfer of simple $[$AlCl$_{x}$(urea)$_{y}]$ clusters<br>between different species in the liquid, giving rise to free $[$AlCl$_{4}]^{-}$ units. The<br>small size of these $[$AlCl$_{4}]^{-}$ units favors the transport of ionic species towards<br>the anode, facilitating the electrodeposition of aluminum.

scholarly journals Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7178
Author(s):  
Yanqiang Han ◽  
Hongyuan Luo ◽  
Qianqian Lu ◽  
Zeying Liu ◽  
Jinyun Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Crystal Structures ◽  
Structure Prediction ◽  
Hiv Infections ◽  
Integrase Inhibitor ◽  
Hiv Integrase ◽  
Stability Evaluation ◽  
The Stability ◽  
Long Acting

The long-acting parenteral formulation of the HIV integrase inhibitor cabotegravir (GSK744) is currently being developed to prevent HIV infections, benefiting from infrequent dosing and high efficacy. The crystal structure can affect the bioavailability and efficacy of cabotegravir. However, the stability determination of crystal structures of GSK744 have remained a challenge. Here, we introduced an ab initio protocol to determine the stability of the crystal structures of pharmaceutical molecules, which were obtained from crystal structure prediction process starting from the molecular diagram. Using GSK744 as a case study, the ab initio predicted that Gibbs free energy provides reliable further refinement of the predicted crystal structures and presents its capability for becoming a crystal stability determination approach in the future. The proposed work can assist in the comprehensive screening of pharmaceutical design and can provide structural predictions and stability evaluation for pharmaceutical crystals.

scholarly journals Ab initio thermodynamics of liquid and solid water

2019 ◽  
Vol 116 (4) ◽  
pp. 1110-1115 ◽  
Author(s):  
Bingqing Cheng ◽  
Edgar A. Engel ◽  
Jörg Behler ◽  
Christoph Dellago ◽  
Michele Ceriotti
Keyword(s):  
Machine Learning ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Machine Learning Techniques ◽  
Intermediate Step ◽  
Hybrid Functional ◽  
Learning Techniques ◽  
The Stability ◽  
Comprehensive Framework

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proton disorder. This is made possible by combining advanced free-energy methods and state-of-the-art machine-learning techniques. The ab initio description leads to structural properties in excellent agreement with experiments and reliable estimates of the melting points of light and heavy water. We observe that nuclear-quantum effects contribute a crucial 0.2 meV/H2O to the stability of ice Ih, making it more stable than ice Ic. Our computational approach is general and transferable, providing a comprehensive framework for quantitative predictions of ab initio thermodynamic properties using machine-learning potentials as an intermediate step.

scholarly journals Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3C SiC

2018 ◽  
Vol 510 ◽  
pp. 596-602 ◽  
Author(s):  
Nanjun Chen ◽  
Qing Peng ◽  
Zhijie Jiao ◽  
Isabella van Rooyen ◽  
William F. Skerjanc ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
The Stability

scholarly journals Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe2O4 surface terminations

2020 ◽  
Vol 499 ◽  
pp. 143859 ◽  
Author(s):  
K.L. Salcedo Rodríguez ◽  
J.J. Melo Quintero ◽  
H.H. Medina Chanduví ◽  
A.V. Gil Rebaza ◽  
R. Faccio ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Electronic And Magnetic Properties ◽  
Ab Initio Approach ◽  
The Stability

AB initio calculations of the stability of the OH+4 and FH+3 ions

1977 ◽  
Vol 46 (3) ◽  
pp. 450-452 ◽  
Author(s):  
O.P. Bugaets ◽  
D.A. Zhogolev
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
The Stability
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