Related papers: Study of Entropy-Driven Polymorphic Stability for …
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Assessments of machine-learned (ML) potentials are an important aspect of the rapid development of this field. We recently reported an assessment of the linear-regression permutationally invariant polynomial (PIP) method for ethanol, using…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Here we present a computational investigation of the excited state dynamics of 5 different active medical substances (aspirin, ibuprofen, carprofen, suprofen, indomethacin) which belong to the family of nonsteroidal anti-inflammatory drugs…
We present a theoretical study of classical Wigner crystals in two- and three-dimensional isotropic parabolic traps aiming at understanding and quantifying the configurational uncertainty due to the presence of multiple stable…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Conformational flexibility of molecules involved in crystal growth and dissolution is rarely investigated in detail, and usually considered to be negligible in the formulation of mesoscopic models of crystal growth. In this work we set out…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
The fabrication of evermore sophisticated miniaturised soft robotic components made up of Electro-Active Polymers (EAPs) is constantly demanding parallel development from the in-silico simulation point of view. The incorporation of…
We study dynamics of a two-color photoassociation of atoms into diatomic molecules via nonlinear Stimulated Raman adiabatic passage (STIRAP) process. This system has a famous counterpart in (linear) quantum mechanics, and been discussed…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Solubility and interfacial energy are two fundamental parameters underlying the competitive nucleation of polymorphs. However, solubility measurement of metastable phases comes with a risk of solventmediated transformations which can render…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
Crystal structure prediction (CSP) is a useful tool in pharmaceutical development for identifying and assessing risks associated with polymorphism, yet widespread adoption has been hindered by high computational costs and the need for both…
Within the liquid drop model built up with the nuclear interaction parametrization Sk$\chi$450, which is based on the chiral effective field theory, we calculate numerically the internal energy density for each of nuclear pasta phases and…
Domain structure of paracetamol -- popular antipyretic analgesic -- was investigated by infrared (IR) spectroscopy using synchrotron radiation. Absorbance and retardance maps reveal molecular orientation inside the micro-domains of the…
We study the stability of non-relativistic polytropic stars within two modified gravity theories i.e., Beyond Horndeski gravity and Eddington inspired Born Infeld theories using the configuration entropy method. We use spatially localized…
Neural network potentials trained on quantum-mechanical data can calculate molecular interactions with relatively high speed and accuracy. However, neural network potentials might exhibit instabilities, nonphysical behavior, or lack…
In this work we present crystal structure determination of two elusive polymorphs of furazidin, an antibacterial agent, employing a combination of crystal structure prediction (CSP) calculations and NMR crystallography approach. Two…