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Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
In this work, we present an investigation of the Ag-PPP (polyparaphenylene) interface using ballistic electron emission microscopy. Our work is the first successful application of the BEEM technique to metal-organic interfaces. We observe…
At the interface between two distinct materials desirable properties, such as superconductivity, can be greatly enhanced, or entirely new functionalities may emerge. Similar to in artificially engineered heterostructures, clean functional…
The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
Reducing the coefficient of boundary friction on steel surfaces is one of key technologies to improve the efficiency of machines such as automotive engines. It has been shown that the boundary friction on nanostructured steel surfaces in…
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first-principles investigations on the (111) surface of this…
Proteins experience a wide variety of conformational dynamics that can be crucial for facilitating their diverse functions. How is the intrinsic flexibility required for these motions encoded in their three-dimensional structures? Here, the…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
Self-assembled monolayers of 1,3,5-tris(4'-biphenyl-4"-carbonitrile)benzene, a large functional trinitrile molecule, on the (111) surfaces of copper and silver under ultrahigh vacuum conditions were studied by scanning tunneling microscopy…
The interface between the tetrathiafulvalene / tetracyanoquinodimethane (TTFTCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the…
Surface alloying can alter surface electronic and magnetic properties, which are key parameters when developing new materials tailored for specific applications. A magnetic surface alloy was formed by depositing Sb on Ni(111) at elevated…
Alumina (Al$_{2}$O$_{3}$) is a key material for thin-film growth and heterogeneous catalysis, where the atomic surface structure critically impacts performance. Using noncontact atomic force microscopy (nc-AFM) combined with density…
This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to…
Improving the performance of metallic implants increasingly relies on the development of multifunctional surface modifications that combine structural stability, bioactivity, and prevention of bacterial colonization. Medium-entropy alloys…
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically…
The rich polymorphism exhibited by inorganic/organic interfaces is a major challenge for materials design. In this work we present a method to efficiently explore the potential energy surface and predict the formation energies of polymorphs…
We report on our investigation of the crystal structure of arsenic under compression, focusing primarily on the pressure-induced A7 to simple cubic (sc) phase transition. The two-atom rhombohedral unit cell is subjected to pressures ranging…