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The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)
ContextAn accurate description of the molecular charge density is crucial for investigating intra- and inter-molecular properties. Among the...
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Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments
We present ab initio calculations of the polarizability, hyperpolarizability, quadrupole moment, and hexadecapole moment of CO 2 . Our calculations...
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Distributed Atomic Multipole Moments for Solving Problems of Computational Chemistry
AbstractThe history of develo** ways of calculating atomic multipole moments is briefly described along with stages of the development and specific...
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Quantum Chemical Topology: on Bonds and Potentials
In this essay-like review two different aspects of the “Quantum Chemical Topology” (QCT) approach are critically discussed at great length. One is...
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Atomic Electric Multipole and Polarizability Models for C \(_6\) X \(_6\) Molecules (X = F, Cl, Br)
Models ofMillot, Claude atomic electricAtomic electric multipole multipolesElectric multipole and of polarizabilityPolarizability distributed on...
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The Multipolar Contribution and Plasmon Hybridization in Core–Shell Clusters
Core–shell structures exhibit excellent versatility, tunability, and stability due to the different material compositions. Here, we synthesized the...
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Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory
Symmetry-adapted perturbation theory (SAPT) is a method for computational studies of noncovalent interactions between molecules. This method will be...
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A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA
Force fields are actively used to study RNA. Development of accurate force fields relies on a knowledge of how the variation of properties of...
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Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional
We provide a quantitative study of the accuracy of the electronic density calculated using density functional theory. Specifically, we consider the...
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Porphyrin complexes of transition metals with a large dipole moment as active components of new film electret materials
This paper presents the results of a systematic study aimed at searching for organometallic molecules with a large dipole moment in order to create...
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Experimental Charge Densities from Multipole Modeling: Moving into the Twenty-First Century
In this chapter, we intend to take a closer look at the capabilities and trends in experimental charge density studies based on single crystal X-ray...
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Energies of Molecules
The formalism of modern classical mechanics is based on that the total energyE of each mechanical system can be described by the contributions of...
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The Cluster Approach for the Adsorption of Small Molecules on Oxide Surfaces
The correct description of the weak interaction between small molecules and oxide surfaces is still a challenge for theory. In the present review,...
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Enhanced Trace Amount Terahertz Fingerprint Spectroscopy Using Symmetrical Spoof Surface Plasmon Metasurfaces
Since the frequency range accords with the fingerprint characteristics of many biomacromolecular materials, terahertz (THz) waves are widely used in...
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Simple Dipolar Fluids as Generic Models for Soft Matter
The physical properties, based on simulation results, of model fluids and solids bearing an electric or magnetic point dipole moment are described....
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Non-covalent interactions from a Quantum Chemical Topology perspective
About half a century after its little-known beginnings, the quantum topological approach called QTAIM has grown into a widespread, but still not...
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Bestiary of Spin Hamiltonians
This chapter of Ilya Kuprov’s monograph is a catalogue of interactions that enter spin Hamiltonians. After a brief introduction into the nuclear...
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Double Symmetry-Protected Bound States in the Continuum in an All-Dielectric Metasurface for Refractive Index Sensing
We numerically investigated double symmetry-protected bound states in the continuum (BICs) in an all-dielectric metasurface composed of a...
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Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules
The quantification of bond strengths is a useful and general concept in chemistry. In this work, a Coulombic force model based on atomic electric...
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The First Perylene Complexes of Neodymium and Dysprosium
AbstractNeodymium and dysprosium perylene complexes LnI(Per)(DME) 2 ⋅Per (Ln = Nd, Dy) were obtained for the first time by the reaction of the Ln...
