articleTop 1% cited
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
RSC Advances · 2016 · Vol. 6(53) · pp. 47771–47801
Thomas A. Manz✉(Lasen (United States))Nidia Gabaldon Limas(New Mexico State University)
Abstract
We introduce a new atomic population analysis method that performs exceptionally well across an extremely broad range of periodic and non-periodic material types.
Advanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesSolid-state spectroscopy and crystallographyCharge (physics)PopulationMaterials scienceComputational chemistryChemistryAtomic physicsComputer sciencePhysicsQuantum mechanicsSociology
Citations
914
FWCI
29.93
field-weighted impact
References
121
Percentile
100%
vs. same field & year
Citations per year
Cited by
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
RSC Advances · 2016 · 526 citations
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
RSC Advances · 2017 · 495 citations
References
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data
Journal of Computational Chemistry · 2000 · 1,591 citations
Distributed Multipole Analysis: Stability for Large Basis Sets
Journal of Chemical Theory and Computation · 2005 · 618 citations
Projector augmented-wave method
Physical review. B, Condensed matter · 1994 · 88,353 citations
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
The Journal of Physical Chemistry · 1993 · 7,965 citations
From ultrasoft pseudopotentials to the projector augmented-wave method
Physical review. B, Condensed matter · 1999 · 81,446 citations
Generalized Gradient Approximation Made Simple
Physical Review Letters · 1996 · 205,888 citations
Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena.
Environmental Health Perspectives · 1985 · 815 citations
Natural population analysis
The Journal of Chemical Physics · 1985 · 9,725 citations
Citation Network
How this paper connects to the literature. Drag to explore, click any node to open that paper.