Results 61 to 70 of about 5,423 (180)
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
, 2016 Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods.
Farnaz Heidar-Zadeh +7 more
core +2 more sources
Relationships between charge density response functions, exchange holes and localized orbitals [PDF]
, 2015 The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics.
Mussard, Bastien, Ángyán, János G.
core +3 more sources
Advanced Science, EarlyView.A hierarchically structured Fe‐BTC‐PMA immobilized 3D‐printed platform is engineered as a robust artificial enzyme for colorimetric glucose sensing. The hybrid architecture efficiently activates H2O2 to drive TMB oxidation. This integrated system enables sensitive, reusable, and scalable detection with enhanced catalytic stability and analytical ...
Paramita Koley +10 more
wiley +1 more source
Data to understand the nature of non-covalent interactions in the thiophene clusters
Data in Brief, 2022 We have reported herein the data to understand the nature and number of non-covalent interactions that stabilize the structures of the thiophene clusters. In addition, we have also provided the optimized Cartesian coordinates of all the structures of the
Alhadji Malloum, Jeanet Conradie
doaj +1 more source
What can tell the quantum chemical topology on carbon–astatine bonds? [PDF]
, 2015 International audienceThe nature of carbon-astatine bonds involved in some model species that mimic 211 At-labelled biomolecules, was investigated by means of ELF and QTAIM analyzes in a context of two-component relativistic computations.
Amaouch, Mohamed +3 more
core +3 more sources
Selective Sequestration of Toxic NOx Gases by P‐Doped Graphene: A Density Functional Theory Study
Advanced Physics Research, EarlyView.P‐doped graphene (P‐grap) is explored as an NOx sensor through DFT simulations. The analysis of its geometry, binding energies, electronic properties, and atom‐in‐molecule characteristics demonstrates that P‐grap is a selective sensor for NOx among a mixture of various gases.
Anwar Ali +3 more
wiley +1 more source
Unlocking Heterobimetallic Architectures in a Symmetric PNNP Ligand Environment
Chemistry – A European Journal, EarlyView.A symmetric PNNP ligand enables the modular assembly of heterobimetallic ZnRu and CoRu complexes from a mononuclear Ru(II) precursor. Ligand deprotonation triggers dearomatization and contraction of the metal–metal distance. Combined DFT and QTAIM analyses reveal metallophilic interaction in CoRu but not in ZnRu, highlighting controllable geometric and
Stanislav Melnikov +4 more
wiley +1 more source
Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain
Data in Brief, 2022 The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis +3 more
doaj +1 more source
ChemPhysChem, Volume 26, Issue 6, March 15, 2025.The ionization of anthracene, acridine, and phenazine has been explored, along with the removal of one and two hydrogen atoms, to provide valuable information for astrochemists and to understand the behavior of the resulting structures and their electronic reorganization. Abstract In this study, we systematically explored the stability and isomerism of
Khaldia Zghida +3 more
wiley +1 more source
Quantum Topological Atomic Properties of 44K molecules
Scientific DataWe present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a ...
Brandon Meza-González +5 more
doaj +1 more source