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Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
We study the thermodynamics of C incorporation on Si(100), a system where strain and chemical effects are both important. Our analysis is based on first-principles atomistic calculations to obtain the important lowest energy structures, and…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Limiting structure of thermodynamic functions of gaseous plasmas is under consideration in the limit of low temperature and density. The remarkable tendency, that was claimed previously [High Temp. 19, 799 (1981)], is carried to extreme. In…
What are the fundamental limits and advantages of using a catalyst to aid thermodynamic transformations between quantum systems? In this work, we answer this question by focusing on transformations between energy-incoherent states under the…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Previous approaches of emergent thermalization for condensed matter based on typical wavefunctions are extended to generate an intrinsically quantum theory of gases. Gases are fundamentally quantum objects at all temperatures, by virtue of…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
The article compares traditional coefficients of thermodynamic activity as a parameter related to individual chemical species to newly introduced reduced chaotic temperatures as system characteristics, both regarding their usage in…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
In medium T-matrix calculations for symmetric nuclear matter at zero and finite temperatures are presented. The internal energy is calculated from the Galitskii-Koltun's sum rule and from the summation of the diagrams for the interaction…
This paper is a slightly modified version of the introductory part of a PhD thesis, also containing the articles hep-ph/0303019, hep-ph/0510375 and hep-ph/0512177. We provide a short history of the research of electroweak thermodynamics and…
Thermodynamics was developed in the XIXth century to provide a physical description to engines and other macroscopic thermal machines. Since then, progress in nanotechnologies urged to extend these formalism, initially designed for…
What is the interface temperature during phase transition (for instance, from liquid to vapor)? This question remains fundamentally unresolved. In the modeling of heat transfer problems with no phase change, the temperature and heat flux…
Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Since the discovery of topological insulators, many topological phases have been predicted and realized in a range of different systems, providing both fascinating physics and exciting opportunities for devices. And although new materials…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…