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The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
The potential energy landscape, PEL, theory stands as one of the most successful frameworks for understanding supercooled liquids and glassy systems. A central element of this theory is the configurational entropy, Sc, which is…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
Physics-guided sampling with diffusion priors has recently shown strong performance in solving complex systems of partial differential equations (PDEs) from sparse observations. However, these methods are typically evaluated on benchmark…
The potential energy surface (PES) of Lennard-Jones clusters is investigated using the activation-relaxation technique (ART). This method defines events in the configurational energy landscape as a two-step process: (a) a configuration is…
Potential energy landscape (PEL) is essential to determine phase stability, reaction path, and other important physical as well as chemical properties. Whereas given PEL can reasonably determine the properties in thermodynamically…
The dynamics for the NO($X^2 \Pi$) + N($^4$S) $\leftrightarrow$ N$_{2}(X^{1}\Sigma_{g}^{+}$) + O($^{3}$P) reaction was followed in the $^3$A' electronic state using state-to-state (STS) and Arrhenius-based rates from two different…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
The static energy encodes all possible information about the thermodynamics and potential energy (and all related forces) of stratified geophysical fluids. In this paper, we develop a systematic methodology, called static energy…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
In this paper we explore the phase space structures governing isomerization dynamics on a potential energy surface with four wells and an index-2 saddle. For this model, we analyze the influence that coupling both degrees of freedom of the…
The potential energy landscape (PEL) formalism is a tool within statistical mechanics that has been used in the past to calculate the equation of states (EOS) of classical rigid model liquids at low temperatures, where computer simulations…
Machine learning assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality electronic structure data, a model that can be pretrained on…
Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) that discriminates between R and P, one can define a free-energy profile (FEP) as the logarithm of the…
In this paper, we propose a selective sampling procedure to preferentially evaluate a potential energy surface (PES) in a part of the configuration space governing a physical property of interest. The proposed sampling procedure is based on…
We present an analytical model for calculating the thermodynamic properties of monoatomic liquids using a rough potential energy surface (PES). The PES is transformed into an equivalent simple harmonic oscillator. Without employing any…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…
An energy stable finite element scheme within arbitrary Lagrangian Eulerian (ALE) framework is derived for simulating the dynamics of millimetric droplets in contact with solid surfaces. Supporting surfaces considered may exhibit…
We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a many-body approach. The application of semi-local…
The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics for describing supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced…