scholarly journals Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

2013 ◽  
Vol 138 (23) ◽  
pp. 234303 ◽  
Author(s):  
Vincenzo Barone ◽  
Malgorzata Biczysko ◽  
Julien Bloino ◽  
Franco Egidi ◽  
Cristina Puzzarini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Coupled Cluster ◽  
Phenyl Radical ◽  
Functional Theory ◽  
Cluster Density

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

scholarly journals The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

2020 ◽  
Author(s):  
Justin S. Smith ◽  
Roman Zubatyuk ◽  
Benjamin T. Nebgen ◽  
Nicholas Lubbers ◽  
Kipton Barros ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Atomic Charge ◽  
Density Functional Theory Calculations ◽  
Coupled Cluster ◽  
Data Sets ◽  
Data Set ◽  
Functional Theory ◽  
Energy Surfaces

<p>Maximum diversification of data is a central theme in building generalized and accurate machine learning (ML) models. In chemistry, ML has been used to develop models for predicting molecular properties, for example quantum mechanics (QM) calculated potential energy surfaces and atomic charge models. The ANI-1x and ANI-1ccx ML-based eneral-purpose potentials for organic molecules were developed through active learning; an automated data diversification process. Here, we describe the ANI-1x and ANI-1ccx data sets. To demonstrate data set diversity, we visualize them with a dimensionality reduction scheme, and contrast against existing data sets. The ANI-1x data set contains multiple QM properties from 5M density functional theory calculations, while the ANI-1ccx data set contains 500k data points obtained with an accurate CCSD(T)/CBS extrapolation. Approximately 14 million CPU core-hours were expended to generate this data. Multiple QM properties from density functional theory and coupled cluster are provided: energies, atomic forces, multipole moments, atomic charges, and more. We provide this data to the community to aid research and development of ML models for chemistry.</p>

scholarly journals The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

2020 ◽  
Vol 7 (1) ◽  
Author(s):  
Justin S. Smith ◽  
Roman Zubatyuk ◽  
Benjamin Nebgen ◽  
Nicholas Lubbers ◽  
Kipton Barros ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Coupled Cluster ◽  
Data Sets ◽  
Functional Theory

Theoretical first step towards an understanding of the uranyl ion sorption on the rutile TiO2(110) face: A DFT periodic and cluster study

2006 ◽  
Vol 94 (9-11) ◽  
Author(s):  
H. Perron ◽  
C. Domain ◽  
Jerome Roques ◽  
R. Drot ◽  
E. Simoni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Uranyl Ion ◽  
Dft Study ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Ion Sorption ◽  
First Results ◽  
Cluster Density

First results of a periodic and cluster Density Functional Theory (DFT) study of the uranyl ion (UO

Sign in / Sign up

Export Citation Format

Share Document