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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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Interactions with Aromatic Rings
Intermolecular interactions of aromatic molecules (π/π, OH/π, NH/π and cation/π interactions) are important in many fields of chemistry and...
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Splitting of the Effective Rabi Frequencies for the Coherent Plasmonic Fields in the Semiconductor Quantum Dot–Metal Nanospheres Hybrids
Splitting of the effective Rabi frequencies for plasmonic fields when the interaction occurs between semiconductor quantum dot and three metallic...
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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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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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Intermolecular Interactions via Perturbation Theory: From Diatoms to Biomolecules
This article is devoted to the most recent, i.e. taking place within the last few years, theoretical developments in the field of intermolecular...
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Modelling Intermolecular Forces for Organic Crystal Structure Prediction
Computational prediction of the crystal structures of an organic molecule requires sufficiently accurate models for the forces between the...
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Molecular Dynamics Simulations and Intermolecular Forces
In this chapter, the main computational methods presently used in molecular modelling to compute the energy of an assembly of molecules and to...
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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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Nonspherical Iron Oxide Particles: Synthesis and Applications in Interfacial Science and Engineering
The ability to synthesize highly stable monodisperse iron oxide particles of different sizes and shapes, in particular, hematite (α-Fe2O3), has...
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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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Effect of Ge-do** on the adsorption of anions (F−, Cl−, Br−) onto the outer surface of boron nitride nanotube: a DFT study
In this study, the adsorption behavior of anions (F − , Cl − , Br − ) on the surface of the single-walled boron nitride nanotube (SWBNNT) is explored using...
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Integration of experimental data and use of automated fitting methods in develo** protein force fields
The development of accurate protein force fields has been the cornerstone of molecular simulations for the past 50 years. During this period, many...
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Algorithms and Software
Once we have seen the theory behind Quantum Topology, it is important to put it into practice and understand how to compute it. In this chapter, we...
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Modeling environmental effects in two-photon circular dichroism calculations
Accounting for solvent effects in theoretical predictions of spectroscopic properties may be of significant importance since a solvent—and on a more...
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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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n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters
A new methodology is proposed in which large basis set MP2-level calculations can be extended to water clusters with as many as 50 monomers. The...
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Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm
Polymorphism in molecular crystals has important consequences for the control of materials properties and our understanding of crystallization....
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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...