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Atomic and Molecular Physics

General atomic and molecular electronic structure system

Eleventh International Conference on Atomic and Molecular Data and Their Applications

Interaction of Ionizing Photons with Atomic and Molecular Ions

Asignación de valores en las proposiciones atómicas y moleculares

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

Optical Properties and Electronic Structure of Amorphous Germanium

A molecular dynamics method for simulations in the canonical ensemble

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

<i>MolProbity</i>: all-atom structure validation for macromolecular crystallography

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals