Atomic and Molecular Electronic Systems

This cluster addresses the electronic structure of atoms and molecules, employing theoretical frameworks to understand their behavior. It encompasses optical constants and effective core potentials.

electronic structure
atoms
molecules
theoretical chemistry
optical properties
core potentials

114,223 papers

Parent topic: Quantum Materials and Dynamics

AI-assisted content · The overview, paper groupings, and influence analysis on this page are AI-generated. They are intended as a starting point for exploring the field and may contain inaccuracies. Report an error

Papers Over Time

1900192019401960198020002020

Top Papers

General Atomic And Molecular Electronic Structure System

1993 · 18,279 citations

Optical Constants Of The Noble Metals

1972 · 16,981 citations

Ab Initio Effective Core Potentials For Molecular Calculations. Potentials For K To Au Including The Outermost Core Orbitals

1985 · 14,144 citations

Electron-energy-loss Spectra And The Structural Stability Of Nickel Oxide: An LSDA+U Study

1998 · 11,892 citations

Gaussian Basis Sets For Use In Correlated Molecular Calculations. III. The Atoms Aluminum Through Argon

1993 · 8,715 citations

Phonons And Related Crystal Properties From Density-Functional Perturbation Theory

2001 · 7,996 citations

Embedded-atom Method: Derivation And Application To Impurities, Surfaces, And Other Defects In Metals

1984 · 6,123 citations

Observation Of Bose-Einstein Condensation In A Dilute Atomic Vapor

1995 · 5,837 citations

A Simple Measure Of Electron Localization In Atomic And Molecular Systems

1990 · 5,768 citations

Electron Correlations In Narrow Energy Bands

1963 · 5,429 citations

Roothaan-Hartree-Fock Atomic Wavefunctions

1974 · 5,349 citations

Optical Properties Of Metal Clusters

1995 · 5,245 citations

X-Ray Interactions: Photoabsorption, Scattering, Transmission, And Reflection At E = 50-30,000 eV, Z = 1-92

1993 · 5,088 citations

Quantitative Electron Spectroscopy Of Surfaces: A Standard Data Base For Electron Inelastic Mean Free Paths In Solids

1979 · 4,826 citations

BoltzTraP. A Code For Calculating Band-Structure Dependent Quantities

2006 · 4,821 citations

The Ame2003 Atomic Mass Evaluation

2003 · 4,498 citations

Electron–electron And Electron‐Hole Interactions In Small Semiconductor Crystallites: The Size Dependence Of The Lowest Excited Electronic State

1984 · 4,257 citations

Maximally Localized Generalized Wannier Functions For Composite Energy Bands

1997 · 3,845 citations

Diatomic Molecules According To The Wave Mechanics. II. Vibrational Levels

1929 · 3,526 citations

The Theory Of Atomic Structure And Spectra

1981 · 3,481 citations