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A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path.…
A new analytical potential energy surface (PES) has been constructed for H$_2^+$-He using a reproducing kernel Hilbert space (RKHS) representation from an extensive number of $ab initio$ energies computed at the multi-reference and full…
A recent modeling study of brightness ratios for CO rotational transitions in gas typical of the diffuse ISM by Liszt found the role of H collisions to be more important than previously assumed. This conclusion was based on quantum…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…
In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\"odinger equation. Repeating this for many different configurations allows one to determine the potential…
Physically accurate and mathematically tractable models are presented to characterize scattering and reflection properties of reconfigurable intelligent surfaces (RISs). We take continuous and discrete strategies to model a single patch and…
New efficient and accurate numerical methods are proposed to compute ground states and dynamics of dipolar Bose-Einstein condensates (BECs) described by a three-dimensional (3D) Gross-Pitaevskii equation (GPE) with a dipolar interaction…
Ethanol is a molecule of fundamental interest in combustion, astrochemistry, and condensed phase as a solvent. It is characterized by two methyl rotors and $trans$ ($anti$) and $gauche$ conformers, which are known to be very close in…
Transition state (TS) searches are a critical bottleneck in computational studies of chemical reactivity, as accurately capturing complex phenomena like bond breaking and formation events requires repeated evaluations of expensive ab-initio…
The atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
We consider a stochastic energy exchange model that models the 1D microscopic heat conduction in the nonequilibrium setting. In this paper, we prove the existence and uniqueness of the nonequilibrium steady state (NESS) and, furthermore,…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
Theories of self-organized active fluid surfaces have emerged as an important class of minimal models for the shape dynamics of biological membranes, cells and tissues. However, due to their inherent geometric nonlinearities and the absence…
On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the (N,N_s) plane is displayed and analyzed in the case of…
We propose a metadynamics-based (MetaD-based) approach for constructing the free energy surface (FES) of vacancy dynamics in crystals. In this approach, the vacancy FES can be constructed without explicitly defining a unique vacancy…
A one-dimensional Ising model with nearest neighbour interactions is applied to study compaction processes in granular media. An equivalent particle-hole picture is introduced, with the holes being associated to the domain walls of the…
Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, however, depend directly on the accuracy of the underlying…