Related papers: Are there missing bond paths in Trimethylenemethan…
We introduce a vector-based interpretation of the chemical bond within the quantum theory of atoms in molecules (QTAIM), the bond-path framework set $\mathbb{B} = \{p, q, r\}$, to follow variations in the 3-D morphology of all bonds for the…
A vector-based representation of the chemical bond is introduced that we refer to as the bond-path frame-work set = $\mathbb{B} = \{p, q, r\}$, where $p$, $q$ and $r$ represent three paths with corresponding eigenvector-following path…
We use a new interpretation of the chemical bond within QTAIM. The bond-path framework set $\mathbb{B} = \{p, q, r\}$ with associated linkages with lengths $\mathbb{H}^*,m\mathbb{H}$ and the familiar bond-path length is used to describe a…
The Structural theory of chemistry introduces chemical/molecular structure as a combination of relative arrangement and bonding patterns of atoms in molecule. Nowadays, the structure of atoms in molecules is derived from the topological…
The multi-component quantum theory of atoms in molecules (MC-QTAIM) analysis is done on methane, ethylene, acetylene and benzene as selected basic hydrocarbons. This is the first report on applying the MC-QTAIM analysis on polyatomic…
We present a new vector-based representation of the chemical bond referred to as the bond-path frame-work set $\mathbb{B} = {p, q, r}$, where $p$, $q$ and $r$ represent three paths with corresponding eigenvector-following path lengths…
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…
The proton between the two oxygen atoms of the malonaldehyde molecule experiences an effective double-well potential in which the proton wavefunction is delocalized between the two wells. Herein we employed the state-of-the-art…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…
The past decade's apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material…
The Ramachandran plot is a potent way to understand structures of biomolecules, however, the original formulation of the Ramachandran plot only considers backbone conformations. We formulate a new interpretation of the original Ramachandran…
The MCAS Way extends the MCAS concept of atomic orbitals to molecular bonding. There are many examples given for each bonding type. Part I: The MCAS atomic orbital concept. There are no spherical orbitals and spin pairing does not occur…
The eigenvectors of the electronic stress tensor have been identified as useful for the prediction of chemical reactivity because they determine the most preferred directions to move the bonds that correspond to a qualitative change in the…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of…
A novel integral equations approach is applied for studying ion pairing in the restricted primitive model (RPM) electrolyte, i. e., the three point extension (TPE) to the Ornstein-Zernike integral equations. In the TPE approach, the…
Self-assembled monolayers of 1,3,5-tris(4'-biphenyl-4"-carbonitrile)benzene, a large functional trinitrile molecule, on the (111) surfaces of copper and silver under ultrahigh vacuum conditions were studied by scanning tunneling microscopy…
This work presents the relations between the carbon to carbon bond lengths in the single, double and triple bonds and in graphite, butadiene and benzene. The Golden ratio, which was shown to divide the Bohr radius into two parts pertaining…
We study the interlayer coherent incompressible phase in Trilayer Quantum Hall systems (TLQH) at total filling factor $ \nu_{T}=1 $ from three approaches: Mutual Composite Fermion (MCF), Composite Boson (CB) and wavefunction approach. Just…