Stress Tensor Eigenvector Following with Next-Generation Quantum Theory\n of Atoms in Molecules [PDF]
, 2018 44 pages, manuscript + supplementary materials.
Jia Hui Li +4 more
+5 more sources
A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties [PDF]
Computational and Theoretical Chemistry, 2014 Abstract We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly assess chemical reactivity using the molecular electrostatic potential, we computed the correct zeroth order density ...
Patrick Bultinck +2 more
openalex +6 more sources
Next Generation Quantum Theory of Atoms in Molecules [PDF]
, 2023 Samantha Jenkins, Steven R. Kirk
openalex +2 more sources
Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach [PDF]
The Journal of Chemical Physics, 2010 A first (local) bridge between Kohn–Sham density functional theory and the quantum theory of atoms in molecules of Bader is built by means of a second order reduced density gradient expansion of the exchange-correlation energy density at a given bond critical point.
Vincent Tognetti +2 more
openalex +3 more sources
Insight into the Effects of Electrostatic Potentials on the Conversion Mechanism of the Hydrogen-Bonded Complexes and Carbon-Bonded Complexes: An Ab Initio and Quantum Theory of "Atoms in Molecules" Investigation. [PDF]
ACS Omega, 2019 Chu R, Zeng Y, Liu M, Zheng S, Meng L.
europepmc +2 more sources
Topology and quantum theory of atoms in molecules and crystals [PDF]
Acta Crystallographica Section A Foundations of Crystallography, 1996 R. F. W. Bader
openalex +2 more sources
A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives [PDF]
ACS Omega, 2020 Gabriel K. Macedo, Roberto L. A. Haiduke
doaj +2 more sources
Investigation of the stability of azacrown complexes with some transition metal ions [PDF]
مجله علوم و فنون هستهای, 2020 The separation of metal ions from nuclear waste is an important issue in the nuclear industry. Cyclic chemical compounds including ether groups are called crown ethers. These compounds strongly bind to certain cations, forming complexes.
M. Arabieh +3 more
doaj +1 more source
Molecules, 2021 The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual-functional analysis (QTAIM-DFA).
Satoko Hayashi +3 more
doaj +1 more source
Comprehensive Study of the Ammonium Sulfamate–Urea Binary System
Molecules, 2023 The physicochemical properties of binary systems are of great importance for the application of the latter. We report on the investigation of an ammonium sulfamate–urea binary system with different component ratios using a combination of experimental ...
Aleksandr S. Kazachenko +11 more
doaj +1 more source