Related papers: Machine Learning and Molecular Simulations Reveal …
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF-74 displays regular quasi-linear chains of open-shell…
In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address…
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…
We developed a machine learning interatomic potential (MLIP) for Ge-rich GeSbTe alloys of interest for applications in phase change memories embedded in microcontrollers. The MLIP was generated by fitting with a neural network method a…
Iron oxides and oxyhydroxides are challenging to model computationally as competing phases may differ in formation energies by only several kJ/mol, they undergo magnetization transitions with temperature, their structures may contain…
The structural degrees of freedom of a material are the various distortions most straightforwardly activated by external stimuli. A highly successful design strategy in materials chemistry involves controlling these individual distortions…
This research was focused on the efficient collection of experimental Metal-Organic Framework (MOF) data from scientific literature to address the challenges of accessing hard-to-find data and improving the quality of information available…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…
Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation…
Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…
Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…
Raman spectroscopy is a powerful and nondestructive method that is widely used to study the vibrational properties of solids or molecules. Simulations of finite-temperature Raman spectra rely on obtaining polarizabilities along molecular…
Research methods and procedures are core aspects of the research process. Metadata focused on these components is critical to supporting the FAIR principles, particularly reproducibility. The research reported on in this paper presents a…
Looking back at seven decades of highly extensive application in the semiconductor industry, silicon and its native oxide SiO$_2$ are still at the heart of several technological developments. Recently, the fabrication of ultra-thin oxide…
Background: Applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structure of pre-compound states produced in heavy ion…
Multiple organ failure (MOF) is a life-threatening condition. Due to its urgency and high mortality rate, early detection is critical for clinicians to provide appropriate treatment. In this paper, we perform quantitative analysis on early…
The phase transition of confined fluids in mesoporous materials deviates from that of bulk fluids due to the interactions with the surrounding heterogeneous structure. For example, adsorbed fluids in metal-organic-frameworks (MOFs) have…