The millimeterwave spectrum of germyl fluoride: Determination and comparison of the effective, substitution, and equilibrium structures

1991 ◽  
Vol 150 (2) ◽  
pp. 493-510 ◽  
Author(s):  
M. Le Guennec ◽  
W. Chen ◽  
G. Wlodarczak ◽  
J. Demaison ◽  
R. Eujen ◽  
...  
Keyword(s):  
Fluoride Determination ◽  
Equilibrium Structures

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

2019 ◽  
Author(s):  
Siddhartha Laghuvarapu ◽  
Yashaswi Pathak ◽  
U. Deva Priyakumar
Keyword(s):  
Machine Learning ◽  
Density Functional ◽  
Computational Cost ◽  
Geometry Optimization ◽  
Dft Methods ◽  
Energy Prediction ◽  
Machine Learning Model ◽  
Equilibrium Structures ◽  
High Level ◽  
Non Equilibrium

Recent advances in artificial intelligence along with development of large datasets of energies calculated using quantum mechanical (QM)/density functional theory (DFT) methods have enabled prediction of accurate molecular energies at reasonably low computational cost. However, machine learning models that have been reported so far requires the atomic positions obtained from geometry optimizations using high level QM/DFT methods as input in order to predict the energies, and do not allow for geometry optimization. In this paper, a transferable and molecule-size independent machine learning model (BAND NN) based on a chemically intuitive representation inspired by molecular mechanics force fields is presented. The model predicts the atomization energies of equilibrium and non-equilibrium structures as sum of energy contributions from bonds (B), angles (A), nonbonds (N) and dihedrals (D) at remarkable accuracy. The robustness of the proposed model is further validated by calculations that span over the conformational, configurational and reaction space. The transferability of this model on systems larger than the ones in the dataset is demonstrated by performing calculations on select large molecules. Importantly, employing the BAND NN model, it is possible to perform geometry optimizations starting from non-equilibrium structures along with predicting their energies.

scholarly journals Tunable thermo-reversible bicontinuous nanoparticle gel driven by the binary solvent segregation

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yuyin Xi ◽  
Ronald S. Lankone ◽  
Li-Piin Sung ◽  
Yun Liu
Keyword(s):  
Phase Separation ◽  
Domain Size ◽  
Binary Solvent ◽  
Colloidal Systems ◽  
Colloidal Assembly ◽  
Structures And Properties ◽  
Wide Range ◽  
Equilibrium Process ◽  
Equilibrium Structures ◽  
Non Equilibrium

AbstractBicontinuous porous structures through colloidal assembly realized by non-equilibrium process is crucial to various applications, including water treatment, catalysis and energy storage. However, as non-equilibrium structures are process-dependent, it is very challenging to simultaneously achieve reversibility, reproducibility, scalability, and tunability over material structures and properties. Here, a novel solvent segregation driven gel (SeedGel) is proposed and demonstrated to arrest bicontinuous structures with excellent thermal structural reversibility and reproducibility, tunable domain size, adjustable gel transition temperature, and amazing optical properties. It is achieved by trapping nanoparticles into one of the solvent domains upon the phase separation of the binary solvent. Due to the universality of the solvent driven particle phase separation, SeedGel is thus potentially a generic method for a wide range of colloidal systems.

scholarly journals How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example

2021 ◽  
Vol 154 (19) ◽  
pp. 194302
Author(s):  
Jean Demaison ◽  
Natalja Vogt ◽  
Yan Jin ◽  
Rizalina Tama Saragi ◽  
Marcos Juanes ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Equilibrium Structures

Equilibrium Structures and Finite Temperature Properties of Silicon Microclusters fromab initioMolecular-Dynamics Calculations

1988 ◽  
Vol 60 (4) ◽  
pp. 271-274 ◽  
Author(s):  
Pietro Ballone ◽  
Wanda Andreoni ◽  
Roberto Car ◽  
Michele Parrinello
Keyword(s):  
Finite Temperature ◽  
Equilibrium Structures

Structural Evaluation of Ti-22.2Si-11.1B Powders Milled with PCA Addition

2008 ◽  
Vol 591-593 ◽  
pp. 147-153
Author(s):  
Gilbert Silva ◽  
Erika Coaglia Trindade Ramos ◽  
N.S. da Silva ◽  
Alfeu Saraiva Ramos
Keyword(s):  
Electron Microscopy ◽  
Ball Milling ◽  
Ball Mill ◽  
Milling Process ◽  
Argon Atmosphere ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Evaluation ◽  
Equilibrium Structures ◽  
Scanning Electron

A large amount of the Ti6Si2B compound can be formed by mechanical alloying and subsequent heat treatment from the elemental Ti-22.2at%Si-11.1at%B powder mixture, but the yield powder after ball milling is reduced due to an excessive agglomeration of ductile particles on the balls and vial surfaces. This work reports on the structural evaluation of Ti-22.2at%Si-11.1at%B powders milled with PCA addition, varying its amount between 1 and 2 wt-%. The milling process was carried out in a planetary ball mill under argon atmosphere, and the milled powders were then heated at 1200oC for 1h under Ar atmosphere in order to obtain equilibrium structures. Samples were characterized by X-ray diffraction, scanning electron microscopy, and thermal analysis. Results revealed that the PCA addition reduced the excessive agglomeration during the ball milling of Ti-22.2at-%Si-11.1at-%B powders. After heating at 1200oC for 1h, the Ti5Si3, Ti3O and/or Ti2C phases were preferentially formed in Ti-22.2at%Si-11.1at%B powders milled with PCA addition, and the Ti6Si2B formation was inhibited.

Sign in / Sign up

Export Citation Format

Share Document