Related papers: 3-Aminopropanol: polymolecular structures that det…
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics…
Like ordinary molecules are composed of atoms, colloidal molecules consist of several species of colloidal particles tightly bound together. If one of these components is self-propelled or swimming, novel "active colloidal molecules"…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
The intricate interplay between colloidal particle shape and precisely engineered interaction potentials has paved the way for the discovery of unprecedented crystal structures in both two and three dimensions. Here, we make use of…
In this study, we present a systematic computational investigation to analyze the long debated crystal stability of two well known aspirin polymorphs, labeled as Form I and Form II. Specifically, we developed a strategy to collect training…
Magnetic molecules are investigated with respect to their usability as units in future quantum devices. In view of quantum computing, a necessary prerequisite is a long coherence time of superpositions of low-lying levels. In this article,…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
Intermolecular features in atomic force microscopy (AFM) images of organic molecules have been ascribed to intermolecular bonds. A recent theoretical study [P. Hapala et al., Phys. Rev. B 90, 085421 (2014)] showed that these features can…
When polyelectrolyte-neutral block copolymers are mixed in solutions to oppositely charged species (e.g. surfactant micelles, macromolecules, proteins etc), there is the formation of stable supermicellar aggregates combining both…
We theoretically examine photoassociation of a non-ideal Bose-Einstein condensate, focusing on evidence for a macroscopic superposition of atoms and molecules. This problem raises an interest because, rather than two states of a given…
Site-specific information on how adenosine triphosphate in the aqueous phase (ATP$_{(aq)}$) interacts with magnesium (Mg$^{2+}_{(aq)}$) is a prerequisite to understanding its complex biochemistry. To gather such information, we apply…
Recognized as important interstellar constituents, polycyclic aromatic hydrocarbons (PAHs) have been intensively studied in astrochemistry and their spectroscopy, thermodynamics, dynamics, and fragmentations are now amply documented. There…
Three-body correlations in three-body exotic atoms are studied with simple models that consist of three bosons interacting through a superposition of long- and short-range potentials. We discuss the correlations among particles by comparing…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polynomials" (aPIPs) comprise a systematic basis and are…
Jet-like three-particle azimuthal correlations can discriminate various physical scenarios that have been proposed to explain the observed strong modification to two-particle azimuthal correlations. The three-particle correlation analysis…
Ultracold collisions of neutral atoms and molecules have been of great interest since experimental advances enabled the cooling and trapping of such species. This study is a theoretical investigation of a low-energy collision between an…
A geometrical model for tri-nuclear molecules is presented. An analytical solution is obtained provided the nuclei, which are taken to be prolately deformed, are connected in line to each other. Furthermore, the tri-nuclear molecule is…
Accurate enthalpies of formation are reported for known and potential astromolecules using high level ab initio quantum chemical calculations. A total of 130 molecules comprising of 31 isomeric groups and 24 cyanide/isocyanide pairs with…
Aqueous solutions of amino acid ionic liquids (AAILs) are of high importance for applications in protein synthesis and solubilization, enzymatic reactions, templates for synthetic study, etc. This work employs molecular dynamics simulations…