Atomic Partitioning of the MPn ( n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach-Reference-Cited by-同舟云学术

Atomic Partitioning of the MPn ( n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

Published:2019-08-02 Issue:32 Volume:40 Page:2793-2800
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Vincent Mark A.¹²,Silva Arnaldo F.¹²,Popelier Paul L. A.¹²^ORCID

Affiliation:

1. Manchester Institute of BiotechnologyThe University of Manchester Manchester M1 7DN UK

2. School of ChemistryThe University of Manchester Manchester M13 9PL UK

Funder

Engineering and Physical Sciences Research Council

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26037

Reference40 articles.

1. Improvements to the ABSINTH Force Field for Proteins Based on Experimentally Derived Amino Acid Specific Backbone Conformational Statistics

2. Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model

3. Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator

4. AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms

5. General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

Cited by 7 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. IQA analysis of the two-particle density matrix: chemical insight and computational efficiency;Theoretical Chemistry Accounts;2023-10-26

2. Non-covalent interactions from a Quantum Chemical Topology perspective;Journal of Molecular Modeling;2022-08-25

3. TWOE Code: An Efficient Tool for Explicit Partition of Coupled Cluster and Configuration Interaction Energies into Atomic and Diatomic Contributions;The Journal of Physical Chemistry A;2021-04-13

4. A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two‐Particle Density‐Matrices of MP4SDQ and CCSD;Zeitschrift für anorganische und allgemeine Chemie;2020-06-22

5. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation;Molecules;2020-06-09