Concepedia

Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics

Motoyuki Shiga, Masanori Tachikawa, Shinichi Miura

Chemical Physics Letters · 2000 · 99 citations · 27 references

Concepts

Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsNuclear PhysicsAb Initio MethodsDensity Functional TheoryMolecular DynamicsMolecular Orbital TheoryMolecular Quantum MechanicsMolecular SimulationAb Initio CalculationsAb Initio Molecular CalculationsAb Initio Molecular DynamicsAb Initio Nuclear ModelsAb Initio Nuclear StructurePath Integral Molecular DynamicsQuantum Molecular Dynamics

References

27

Computer Simulation of Liquids

S. P, K. J · Journal of Molecular Liquids · 1988 · 15.9K citations

Natural Sciences, Computer Science, Physics +12

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

Natural Sciences, Materials Science, Physics +15

Quantum Mechanics and Path Integrals

Students Quarterly Journal · 1966 · 9.7K citations · Full text

Natural Sciences, Mathematics, Physics +12

An introduction to hydrogen bonding

Choice Reviews Online · 1998 · 6.3K citations

Natural Sciences, Chemistry, Physics +17

Nosé–Hoover chains: The canonical ensemble via continuous dynamics

Glenn Martyna, Michael L. Klein, Mark E. Tuckerman · The Journal of Chemical Physics · 1992 · 5.8K citations

Natural Sciences, Physics, Dynamical Systems +16