The analysis of electron densities: from basics to emergent applications

D Koch, M Pavanello, X Shao, M Ihara… - Chemical …, 2024 - ACS Publications
The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths

C Foroutan‐Nejad, S Shahbazian… - Chemistry–A European …, 2014 - Wiley Online Library
Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …

Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the …

CF Matta - Journal of Computational Chemistry, 2014 - Wiley Online Library
The electron density and the electrostatic potential are fundamentally related to the
molecular hamiltonian, and hence are the ultimate source of all properties in the ground …

Advances in understanding of chemical bonding: inputs from experimental and theoretical charge density analysis

D Chopra - The Journal of Physical Chemistry A, 2012 - ACS Publications
The development of charge density analysis has undergone a major renaissance in the last
two decades. In recent years, the characterization of bonding features associated with atoms …

[PDF][PDF] On atom–atomshort contact'bonding interactions in crystals

C Lecomte, E Espinosa, CF Matta - IUCrJ, 2015 - journals.iucr.org
Professor Dunitz questions the usefulness of ascribing crystalline structural stability to
individual atom–atom intermolecular interactions viewed as bonding (hence stabilizing) …

Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA) …

I Cukrowski, JH de Lange, M Mitoraj - The Journal of Physical …, 2014 - ACS Publications
In the present account factors determining the stability of ZnL, ZnL2, and ZnL3 complexes
(L= bpy, 2, 2′-bipyridyl) were characterized on the basis of various techniques: the …

Elucidating the bioremediation potential of laccase and peroxidase enzymes from Bacillus ligniniphilus L1 in antibiotic degradation: A computationally guided study

MZ Nawaz, HR Khalid, MU Mirza, L Xu, SZ Haider… - Bioresource …, 2024 - Elsevier
This study showcased the antibiotic degradation abilities of laccase and catalase-
peroxidase from Bacillus ligniniphilus L1, an extremophile, against 18 common antibiotics …

Hydrogen–hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and H irshfeld atomic energy partitioning methods

K Eskandari, C Van Alsenoy - Journal of computational …, 2014 - Wiley Online Library
The nature of H‐H interaction between ortho‐hydrogen atoms in planar biphenyl is
investigated by two different atomic energy partitioning methods, namely fractional …

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯ H hydrogen bonds and H− δ⋯ H+ δ dihydrogen bonds

BG de Oliveira - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
In this paper, the intermolecular structural study asserted by the vibrational analysis in the
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …

Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1, 3, 4-thiadiazole-2-amines: Insights from crystallographic and …

AA El-Emam, ES Kumar, K Janani, LH Al-Wahaibi… - RSC …, 2020 - pubs.rsc.org
Three adamantane-1, 3, 4-thiadiazole hybrid derivatives namely; N-ethyl-5-(adamantan-1-
yl)-1, 3, 4-thiadiazole-2-amine I, N-(4-fluorophenyl)-5-(adamantan-1-yl)-1, 3, 4-thiadiazole-2 …