Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials-Reference-Cited by-同舟云学术

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

Published:2012-07-18 Issue:8 Volume:8 Page:2844-2867
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Manz Thomas A.¹,Sholl David S.¹

Affiliation:

1. School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive N.W., Atlanta, Georgia 30332-0100, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3002199

Reference92 articles.

1. Everyman's Derivation of the Theory of Atoms in Molecules

2. Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity

3. On the presence of non-nuclear attractors in the charge distributions of Li and Na clusters

4. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

5. General expression for the spatial partitioning of the moments and multipole moments of molecular charge distributions

Cited by 271 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn);Advanced Materials Interfaces;2024-09-04

2. Ion Transport at Polymer–Argyrodite Interfaces;ACS Applied Materials & Interfaces;2024-08-30

3. On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors;IUCrJ;2024-08-15

4. Simulation and Machine Learning-Integrated Investigation of Double-Linker MOFs for the Separation of CF₄ from CH₄ and N₂;Industrial & Engineering Chemistry Research;2024-07-03

5. Vibrational Spectra Simulations in Amino Acid-Based Imidazolium Ionic Liquids;The Journal of Physical Chemistry B;2024-06-29