4.6 Article

Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Medicinal

Are GAPT Charges Really Just Charges?

Wagner E. Richter et al.

Summary: GAPT is a popular charge model with unique features that make it difficult to compare directly with standard partition schemes. Research explores its dynamic nature and how to obtain relevant parts of GAPT from static charge models. Additionally, a conceptual evaluation of charge models aims to explain the strong correlation between GAPT and QTAIM charges.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Review Chemistry, Multidisciplinary

Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions

Arnaldo F. Silva et al.

STRUCTURAL CHEMISTRY (2020)

Article Chemistry, Multidisciplinary

Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

Benjamin C. B. Symons et al.

CHEMISTRYOPEN (2019)

Article Chemistry, Physical

Infrared Intensification and Hydrogen Bond Stabilization: Beyond Point Charges

Leonardo J. Duarte et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

Article Chemistry, Physical

Quantifying Electron Correlation of the Chemical Bond

James L. McDonagh et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Article Chemistry, Physical

The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

Joseph C. R. Thacker et al.

THEORETICAL CHEMISTRY ACCOUNTS (2017)

Article Chemistry, Physical

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

Peter Maxwell et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules

MA Blanco et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Multidisciplinary

Ab initio calculation of dynamic raman intensities using the linear response theory

LN Vidal et al.

QUIMICA NOVA (2003)

Article Chemistry, Multidisciplinary

Should gaseous BF3 and SiF4 be described as ionic compounds?

A Haaland et al.

JOURNAL OF CHEMICAL EDUCATION (2000)