scholarly journals ELECTRONIC STRUCTURE OF MOLECULAR RYDBERG STATES OF SOME SMALL MOLECULES AND MOLECULAR ION

1993 ◽  
Vol 42 (1) ◽  
pp. 25
Author(s):  
SUN BIAO ◽  
LI JIA-MING
Keyword(s):  
Electronic Structure ◽  
Small Molecules ◽  
Rydberg States ◽  
Molecular Ion

scholarly journals Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective

2017 ◽  
Vol 19 (20) ◽  
pp. 13195-13209 ◽  
Author(s):  
Johann Lüder ◽  
Mun Ho Cheow ◽  
Sergei Manzhos
Keyword(s):  
Electronic Structure ◽  
Small Molecules ◽  
Systematic Study ◽  
Electrode Materials ◽  
N Doping ◽  
Organic Electrode

In this paper, we present a systematic study of the effects of p- and n-doping in small molecules on the voltage and capacity of organic electrode materials for electrochemical batteries.

scholarly journals The 3s versus 3p Rydberg state photodissociation dynamics of the ethyl radical

2019 ◽  
Vol 21 (41) ◽  
pp. 23017-23025 ◽  
Author(s):  
Sonia Marggi Poullain ◽  
David V. Chicharro ◽  
Alexandre Zanchet ◽  
Luis Rubio-Lago ◽  
Alberto García-Vela ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Rydberg State ◽  
Rydberg States ◽  
Electronic Structure Calculations ◽  
Velocity Map Imaging ◽  
Ethyl Radical ◽  
Structure Calculations

Photodissociation dynamics of the ethyl radical from the 3s vs. 3p Rydberg states studied by velocity map imaging and ab initio electronic structure calculations.

Hartree–Fock calculation for the electronic structure of H+3 using numerically optimized orbitals

2001 ◽  
Vol 79 (2-3) ◽  
pp. 673-679
Author(s):  
J D Talman
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Equilateral Triangle ◽  
Wave Functions ◽  
Equilibrium Geometry ◽  
Molecular Ion ◽  
Interatomic Spacing ◽  
Hartree Fock ◽  
Gaussian Orbitals

The Hartree–Fock wave functions for the ground state of the H2 molecule and the H+3 molecular ion are computed using radial orbitals that are numerically optimized. It is shown that these orbitals yield results comparable in accuracy to those obtained using much larger bases of Gaussian orbitals. As in previous calculations, the equilibrium geometry for H+3 is found to be that of an equilateral triangle, with an interatomic spacing of 1.64a0. PACS No.: 13.15+q

scholarly journals Screening effects on the electronic structure of the hydrogen molecular ion

2017 ◽  
Vol 95 (1) ◽  
Author(s):  
Andrés Felipe Ordóñez-Lasso ◽  
Fernando Martín ◽  
José Luis Sanz-Vicario
Keyword(s):  
Electronic Structure ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion

scholarly journals A Transferable Machine-Learning Model of the Electron Density

2018 ◽  
Author(s):  
Clemence Corminboeuf ◽  
Michele Certiotti ◽  
benjamin meyer ◽  
Alberto Fabrizio ◽  
Andrea Grisafi ◽  
...  
Keyword(s):  
Machine Learning ◽  
Electronic Structure ◽  
Charge Density ◽  
Small Molecules ◽  
Electron Density ◽  
Structure Data ◽  
Learning Model ◽  
Linear Scaling ◽  
Machine Learn ◽  
Machine Learning Model

<p>We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost.</p>

scholarly journals A Transferable Machine-Learning Model of the Electron Density

2018 ◽  
Author(s):  
Clemence Corminboeuf ◽  
Michele Certiotti ◽  
benjamin meyer ◽  
Alberto Fabrizio ◽  
Andrea Grisafi ◽  
...  
Keyword(s):  
Machine Learning ◽  
Electronic Structure ◽  
Charge Density ◽  
Small Molecules ◽  
Electron Density ◽  
Structure Data ◽  
Learning Model ◽  
Linear Scaling ◽  
Machine Learn ◽  
Machine Learning Model

<p>We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost.</p>

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