• Corpus ID: 102299711

DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials

  title={DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials},
  author={Thomas A. Manz and Nidia Gabaldon Limas},
  journal={arXiv: Chemical Physics},
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although widely used, there is currently no atomic population analysis method suitable for being used as a default method in quantum chemistry programs. To address this challenge, we introduce a new atoms-in-materials method with the following nine properties: (1) exactly one electron distribution is assigned to each atom, (2… 

An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials

Based on two‐component relativistic atomic calculations, a free electron density function (EDF) library has been developed for nearly all the known ECPs of the elements Li (Z = 3) up to Ubn (Z =

Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules

This article studies two kinds of information extracted from statistical correlations between methods for assigning net atomic charges (NACs) in molecules. First, relative charge transfer magnitudes

Computationally designed zirconium organometallic catalyst for direct epoxidation of alkenes without allylic H atoms: aromatic linkage eliminates formation of inert octahedral complexes

We used density functional theory to computationally design a Zr organometallic catalyst for selectively oxidizing substrates using molecular oxygen as oxidant without coreductant. Each selective

Catalytic Chemistry Predicted by a Charge Polarization Descriptor: Synergistic O2 Activation and CO Oxidation by Au-Cu Bimetallic Clusters on TiO2(101).

Because of the strong dipole-dipole interaction between the surface and the adsorbate on the oxidized Cu site, the adsorption of CO + O2/CO + O can be significantly enhanced, which can decrease the CO oxidation barriers and further improve catalytic performance.

Effect of intrinsic flexibility on adsorption properties of metal-organic frameworks at dilute and non-dilute loadings.

The results suggest that the importance of including framework flexibility when attempting to make quantitative predictions of adsorption selectivity in MOFs and similar materials may have been underestimated in the past.

Multi-Level Computational Screening of in Silico Designed MOFs for Efficient SO2 Capture

  • Hakan DemirSeda Keskin
  • Materials Science
    The journal of physical chemistry. C, Nanomaterials and interfaces
  • 2022
SO2 presence in the atmosphere can cause significant harm to the human and environment through acid rain and/or smog formation. Combining the operational advantages of adsorption-based separation and

Comment on "Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development"

Verstraelen et al. (J. Chem. Theory Comput. 12 (2016) 3894-3912) recently introduced a new method for partitioning the electron density of a material into constituent atoms. Their approach falls



Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials.

Comparisons to a variety of other charge assignment methods show that the DDEC/c3 net atomic charges are well-suited for constructing flexible force-fields for atomistic simulations.

Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials.

The spin-orbit coupling potential energy surface of the single molecule magnet Fe4C40H52N4O12 is studied, which has highly noncollinear magnetism, and finds that it contains unusual features that give a new interpretation to experimental data.

A multicenter numerical integration scheme for polyatomic molecules

We propose a simple scheme for decomposition of molecular functions into single‐center components. The problem of three‐dimensional integration in molecular systems thus reduces to a sum of

Numerical integration for polyatomic systems

Handbook of Basic Atomic Spectroscopic Data