First-Principles Material Simulations

Research in this cluster utilizes first-principles methods to model and simulate the properties of materials. It includes molecular dynamics simulations and phonon calculations essential for material science.

first-principles
simulation
molecular dynamics
phonons
materials science
computational methods

78,415 papers

Parent topic: Quantum Materials and Dynamics

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Papers Over Time

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Top Papers

Solid C60: A New Form Of Carbon

1990 · 6,948 citations

Bond-valence Parameters For Solids

1991 · 6,347 citations

Diamond-like Amorphous Carbon

2002 · 5,332 citations

A Stable Crystalline Carbene

1991 · 3,699 citations