Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology von Manz, Thomas A, Limas, Nidia Gabaldon

Volltext

Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials von Limas, Nidia Gabaldon, Manz, Thomas A

Volltext

Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more von Limas, Nidia Gabaldon, Manz, Thomas A

Volltext

Correction: Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology von Manz, Thomas A, Limas, Nidia Gabaldon

Volltext

New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy von Manz, Thomas A, Chen, Taoyi, Cole, Daniel J, Limas, Nidia Gabaldon, Fiszbein, Benjamin

Volltext

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms von Lee, Louis P, Limas, Nidia Gabaldon, Cole, Daniel J, Payne, Mike C, Skylaris, Chris-Kriton, Manz, Thomas A

Volltext

Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and moreElectronic supplementary infor... von Limas, Nidia Gabaldon, Manz, Thomas A

Volltext

DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials von Manz, Thomas A, Limas, Nidia Gabaldon

Volltext bestellen

DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials von Manz, Thomas A, Nidia Gabaldon Limas

Volltext