Bader, R. F. W. (1990). Atoms in Molecules: A Quantum Theory. New York: Oxford University Press. - Google Search

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(PDF) Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

PDF | Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister...
2 months ago

Selective control of molecule charge state on graphene using tip-induced electric field and nitrogen doping

The combination of graphene with molecules offers promising opportunities to achieve new functionalities. In these hybrid structures,...
68 months ago

Novel Tautomerisation Mechanisms of the Biologically Important Conformers of the Reverse L�wdin, Hoogsteen, and Reverse Hoogsteen G�C DNA Base Pairs via Proton Transfer: A Quantum-Mechanical Survey

In this study with the use of QM/QTAIM methods we have exhaustively investigated the tautomerization of the biologically-important conformers of the G*�C* DNA...
3 months ago

Uncovering the Networks of Topological Neighborhoods in β-Strand and Amyloid β-Sheet Structures

We carried out detailed quantum theory of atoms-in-molecules (QTAIM) analysis to examine the hydrophobic core of amyloid parallel and antiparallel β-sheet...
62 months ago

Structure and Ionic Conductivity of Li2S–P2S5 Glass Electrolytes Simulated with First-Principles Molecular Dynamics

In this work, we modeled lithium thiophosphates with amorphous structures and investigated Li + mobilities by using molecular dynamics calculations based on...
3 months ago

Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures

The Mg-Si-O system is the major Earth and rocky planet-forming system. Here, through quantum variable-composition evolutionary structure...
105 months ago

Novel lithium-nitrogen compounds at ambient and high pressures

Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa.
108 months ago

Superconductivity of novel tin hydrides (SnnHm) under pressure - Scientific Reports

With the motivation of discovering high-temperature superconductors, evolutionary algorithm USPEX is employed to search for all stable...
102 months ago