Results 61 to 70 of about 3,461 (198)

Basis Set and Method Dependence in Quantum Theory of Atoms in Molecules Calculations for Covalent Bonds

, 2016
The influence of various small- and medium-size basis sets used in Hartree−Fock (HF) and density functional theory (DFT)/B3LYP calculations on results of quantum theory of atoms in molecules based (QTAIM-based) analysis of bond parameters is investigated
Mirosław Jabłoński (1933372), Marcin Palusiak (1472365)   +1 more
core   +1 more source

Quantum Topological Atomic Properties of 44K molecules

Scientific Data
We 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, David I. Ramírez-Palma, Pablo Carpio-Martínez, David Vázquez-Cuevas, Karina Martínez-Mayorga, Fernando Cortés-Guzmán   +5 more
doaj   +1 more source

A new chapter in the problem of the reduction of chemistry to physics: The Quantum Theory of Atoms in Molecules [PDF]

, 2018
The problem of the reduction of chemistry to physics has been traditionally addressed in terms of classical structural chemistry and standard quantum mechanics.
Fortin, Sebastian, Jaimes Arriaga, Jesús Alberto, Lombardi, Olimpia   +2 more
core  

Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules

, 2012
Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, BeO, MgO, LiH, H2CO, NH3, PH3, BF3,
Terrabuio, Luiz Alberto, Luiz Alberto Terrabuio, Roberto L. A. Haiduke, Haiduke, Roberto Luiz Andrade   +3 more
core   +1 more source

QTAIM analysis dataset for non-covalent interactions in curan clusters [PDF]

, 2021
Furan clusters are very important to understand the dynam- ics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theo- retically determine the thermodynamics properties of the fu- ran solvent ...
Conradie, Jeanet, Malloum, Alhadji
core   +1 more source

ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)

Química Nova
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM).
Cristian J. Guerra, Adolfo E. Ensuncho, Juana R. Robles   +2 more
doaj   +1 more source

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect

Molecules, 2022
The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a ...
Danish Khan, Leonardo J. Duarte, Paul L. A. Popelier   +2 more
doaj   +1 more source

Anomeric Effect in Halogenated Methanols: A Quantum Theory of Atoms in Molecules Study

, 2016
The quantum theory of atoms in molecules (QTAIM) has been used to analyze the gauche conformational preference of fluoromethanol and chloromethanol. The analysis of the total atomic population and localization and delocalization indices show trends that ...
David Ferro-Costas (1886890), Ricardo A. Mosquera (1270017), Antonio Vila (1989484)   +2 more
core   +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, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti   +3 more
doaj   +1 more source

Next generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices [PDF]

, 2019
The National Natural Science Foundation of China is acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province are gratefully acknowledged for the support of S.J. and S.R.K. The Royal Society is thanked by S.J.,
van Mourik, Tanja, Roya Momen, Azizi, Alireza, Momen, Roya, Steven R. Kirk, Herbert Früchtl, Kirk, Steven R., Tanja van Mourik, Alireza Azizi, Jenkins, Samantha, Samantha Jenkins, Fruchtl, Herbert   +11 more
core   +1 more source